{"cmpd_name":"methane","cmpd_mwt":16.04,"cmpd_formula":"CH4","cmpd_type":"normal alkane","cmpd_smiles":"C","cmpd_inchi":"InChI=1S/CH4/h1H4","cmpd_inchikey":"VNWKTOKETHGBQD-UHFFFAOYSA-N","OH_k298":6.36e-15,"OH_uncert":0.1,"OH_A":3.62e-13,"OH_B":1200.34866,"OH_n":2.17994,"OH_t_low":200,"OH_t_high":2025,"Cl_k298":1e-13,"Cl_uncert":0.15,"Cl_A":6.6e-12,"Cl_B":1240,"Cl_t_low":200,"Cl_t_high":300}
{"cmpd_name":"formaldehyde","cmpd_mwt":30.03,"cmpd_formula":"CH2O","cmpd_type":"aldehyde","cmpd_smiles":"C=O","cmpd_inchi":"InChI=1S/CH2O/c1-2/h1H2","cmpd_inchikey":"WSFSSNUMVMOOMR-UHFFFAOYSA-N","OH_k298":8.5e-12,"OH_uncert":0.2,"OH_A":5.4e-12,"OH_B":-135,"OH_t_low":200,"OH_t_high":300,"NO3_k298":5.5e-16,"NO3_u_fac":1.6,"Cl_k298":7.2e-11,"Cl_uncert":0.15,"Cl_A":8.1e-11,"Cl_B":34,"Cl_t_low":200,"Cl_t_high":500}
{"cmpd_name":"methanol","cmpd_mwt":32.04,"cmpd_formula":"CH4O","cmpd_type":"alcohol or glycol","cmpd_smiles":"CO","cmpd_inchi":"InChI=1S/CH4O/c1-2/h2H,1H3","cmpd_inchikey":"OKKJLVBELUTLKV-UHFFFAOYSA-N","OH_k298":8.78e-13,"OH_uncert":0.1,"OH_A":2.32e-13,"OH_B":-402,"OH_n":2.72,"OH_t_low":210,"OH_t_high":1344,"NO3_k298":1.3e-16,"NO3_u_fac":3,"NO3_A":9.4e-13,"NO3_B":2650,"NO3_t_low":250,"NO3_t_high":370,"Cl_k298":5.1e-11,"Cl_uncert":0.2,"Cl_A":5.1e-11,"Cl_B":0,"Cl_t_low":225,"Cl_t_high":950}
{"cmpd_name":"fluoromethane","cmpd_mwt":34.03,"cmpd_formula":"CH3F","cmpd_type":"haloalkane (separated)","cmpd_smiles":"CF","cmpd_inchi":"InChI=1S/CH3F/c1-2/h1H3","cmpd_inchikey":"NBVXSUQYWXRMNV-UHFFFAOYSA-N","OH_k298":1.97e-14,"OH_uncert":0.1,"OH_A":1.99e-13,"OH_B":685.42042,"OH_n":2.04018,"OH_t_low":240,"OH_t_high":1800,"Cl_k298":3.6e-13,"Cl_u_fac":1.4,"Cl_A":4.9e-12,"Cl_B":781,"Cl_t_low":200,"Cl_t_high":300}
{"cmpd_name":"formic acid","cmpd_mwt":46.03,"cmpd_formula":"CH2O2","cmpd_type":"carboxylic acid","cmpd_smiles":"OC=O","cmpd_inchi":"InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)","cmpd_inchikey":"BDAGIHXWWSANSR-UHFFFAOYSA-N","OH_k298":4.5e-13,"OH_u_fac":1.4,"OH_A":4.5e-13,"OH_t_low":290,"OH_t_high":450,"Cl_k298":1.9e-13,"Cl_u_fac":1.4}
{"cmpd_name":"formyl fluoride","cmpd_mwt":48.02,"cmpd_formula":"CHOF","cmpd_type":"saturated halogen-containing oxygenate (halogens separated)","cmpd_smiles":"FC=O","cmpd_inchi":"InChI=1S/CHFO/c2-1-3/h1H","cmpd_inchikey":"NHGVZTMBVDFPHJ-UHFFFAOYSA-N","Cl_k298":1.9e-15,"Cl_uncert":0.11}
{"cmpd_name":"methyl hydroperoxide","cmpd_mwt":48.04,"cmpd_formula":"CH4O2","cmpd_type":"hydroperoxide","cmpd_smiles":"COO","cmpd_inchi":"InChI=1S/CH4O2/c1-3-2/h2H,1H3","cmpd_inchikey":"MEUKEBNAABNAEX-UHFFFAOYSA-N","OH_k298":1e-11,"OH_u_fac":2,"OH_A":5.3e-12,"OH_B":-190,"OH_t_low":220,"OH_t_high":430,"Cl_k298":5.9e-11,"Cl_u_fac":3}
{"cmpd_name":"chloromethane","cmpd_mwt":50.49,"cmpd_formula":"CH3Cl","cmpd_type":"haloalkane (separated)","cmpd_smiles":"CCl","cmpd_inchi":"InChI=1S/CH3Cl/c1-2/h1H3","cmpd_inchikey":"NEHMKBQYUWJMIP-UHFFFAOYSA-N","OH_k298":3.6e-14,"OH_uncert":0.2,"OH_A":2.1e-12,"OH_B":1210,"OH_t_low":220,"OH_t_high":330,"Cl_k298":4.89e-13,"Cl_uncert":0.1,"Cl_A":4.32e-12,"Cl_B":646.4,"Cl_n":1.3057,"Cl_t_low":222,"Cl_t_high":843}
{"cmpd_name":"difluoromethane","cmpd_mwt":52.02,"cmpd_formula":"CH2F2","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"FCF","cmpd_inchi":"InChI=1S/CH2F2/c2-1-3/h1H2","cmpd_inchikey":"RWRIWBAIICGTTQ-UHFFFAOYSA-N","OH_k298":1.05e-14,"OH_uncert":0.1,"OH_A":2.21e-13,"OH_B":904.35928,"OH_n":1.86009,"OH_t_low":220,"OH_t_high":1800,"Cl_k298":3.3e-14,"Cl_uncert":0.15,"Cl_A":6.93e-12,"Cl_B":1591,"Cl_t_low":250,"Cl_t_high":300}
{"cmpd_name":"nitromethane","cmpd_mwt":61.04,"cmpd_formula":"CH3NO2","cmpd_type":"nitro organic","cmpd_smiles":"[O-][N+](=O)C","cmpd_inchi":"InChI=1S/CH3NO2/c1-2(3)4/h1H3","cmpd_inchikey":"LYGJENNIWJXYER-UHFFFAOYSA-N","OH_k298":1.4e-14,"OH_uncert":0.21,"OH_A":5.8e-13,"OH_B":1102,"OH_t_low":298,"OH_t_high":671}
{"cmpd_name":"methyl nitrite","cmpd_mwt":61.04,"cmpd_formula":"CH3NO2","cmpd_type":"nitrite","cmpd_smiles":"CON=O","cmpd_inchi":"InChI=1S/CH3NO2/c1-4-2-3/h1H3","cmpd_inchikey":"BLLFVUPNHCTMSV-UHFFFAOYSA-N","OH_k298":2.7e-13,"OH_uncert":0.33,"OH_A":1e-10,"OH_B":1764,"OH_t_low":298,"OH_t_high":393,"Cl_k298":2.1e-12,"Cl_uncert":0.14}
{"cmpd_name":"formyl chloride","cmpd_mwt":64.47,"cmpd_formula":"CHOCl","cmpd_type":"saturated halogen-containing oxygenate (halogens separated)","cmpd_smiles":"ClC=O","cmpd_inchi":"InChI=1S/CHClO/c2-1-3/h1H","cmpd_inchikey":"GFAUNYMRSKVDJL-UHFFFAOYSA-N","Cl_k298":7.5e-13,"Cl_uncert":0.26,"Cl_A":1.12e-11,"Cl_B":805,"Cl_t_low":220,"Cl_t_high":330}
{"cmpd_name":"chloro(fluoro)methane","cmpd_mwt":68.48,"cmpd_formula":"CH2FCl","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"FCCl","cmpd_inchi":"InChI=1S/CH2ClF/c2-1-3/h1H2","cmpd_inchikey":"XWCDCDSDNJVCLO-UHFFFAOYSA-N","OH_k298":3.9e-14,"OH_uncert":0.15,"OH_A":1.6e-12,"OH_B":1105,"OH_t_low":240,"OH_t_high":300,"Cl_k298":1.1e-13,"Cl_u_fac":2,"Cl_A":6.8e-12,"Cl_B":1230,"Cl_t_low":270,"Cl_t_high":370}
{"cmpd_name":"trifluoromethane","cmpd_mwt":70.01,"cmpd_formula":"CHF3","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"FC(F)F","cmpd_inchi":"InChI=1S/CHF3/c2-1(3)4/h1H","cmpd_inchikey":"XPDWGBQVDMORPB-UHFFFAOYSA-N","OH_k298":2.98e-16,"OH_uncert":0.1,"OH_A":7.62e-14,"OH_B":1648.66678,"OH_n":1.85026,"OH_t_low":250,"OH_t_high":1800}
{"cmpd_name":"methyl nitrate","cmpd_mwt":77.04,"cmpd_formula":"CH3NO3","cmpd_type":"nitrate","cmpd_smiles":"[O-][N+](=O)OC","cmpd_inchi":"InChI=1S/CH3NO3/c1-5-2(3)4/h1H3","cmpd_inchikey":"LRMHVVPPGGOAJQ-UHFFFAOYSA-N","OH_k298":2.3e-14,"OH_u_fac":2,"OH_A":4e-13,"OH_B":845,"OH_t_low":220,"OH_t_high":300,"Cl_k298":2.4e-13,"Cl_u_fac":1.4}
{"cmpd_name":"dichloromethane","cmpd_mwt":84.93,"cmpd_formula":"CH2Cl2","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"ClCCl","cmpd_inchi":"InChI=1S/CH2Cl2/c2-1-3/h1H2","cmpd_inchikey":"YMWUJEATGCHHMB-UHFFFAOYSA-N","OH_k298":1e-13,"OH_uncert":0.25,"OH_A":1.8e-12,"OH_B":860,"OH_t_low":210,"OH_t_high":400,"Cl_k298":3.4e-13,"Cl_uncert":0.26,"Cl_A":5.9e-12,"Cl_B":850,"Cl_t_low":220,"Cl_t_high":300}
{"cmpd_name":"trifluoromethanol","cmpd_mwt":86.01,"cmpd_formula":"CHOF3","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"OC(F)(F)F","cmpd_inchi":"InChI=1S/CHF3O/c2-1(3,4)5/h5H","cmpd_inchikey":"WZCZNEGTXVXAAS-UHFFFAOYSA-N","OH_k298":2e-17}
{"cmpd_name":"chloro(difluoro)methane","cmpd_mwt":86.47,"cmpd_formula":"CHF2Cl","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"FC(Cl)F","cmpd_inchi":"InChI=1S/CHClF2/c2-1(3)4/h1H","cmpd_inchikey":"VOPWNXZWBYDODV-UHFFFAOYSA-N","OH_k298":4.7e-15,"OH_uncert":0.15,"OH_A":7.9e-13,"OH_B":1530,"OH_t_low":240,"OH_t_high":300,"Cl_k298":1.7e-15,"Cl_u_fac":1.4,"Cl_A":4.2e-12,"Cl_B":2345,"Cl_t_low":290,"Cl_t_high":430}
{"cmpd_name":"tetrafluoromethane","cmpd_mwt":88,"cmpd_formula":"CF4","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"FC(F)(F)F","cmpd_inchi":"InChI=1S/CF4/c2-1(3,4)5","cmpd_inchikey":"TXEYQDLBPFQVAA-UHFFFAOYSA-N","OH_k298":4e-16}
{"cmpd_name":"bromomethane","cmpd_mwt":94.94,"cmpd_formula":"CH3Br","cmpd_type":"haloalkane (separated)","cmpd_smiles":"CBr","cmpd_inchi":"InChI=1S/CH3Br/c1-2/h1H3","cmpd_inchikey":"GZUXJHMPEANEGY-UHFFFAOYSA-N","OH_k298":2.9e-14,"OH_uncert":0.15,"OH_A":1.7e-12,"OH_B":1215,"OH_t_low":240,"OH_t_high":300,"Cl_k298":4.45e-13,"Cl_uncert":0.1,"Cl_A":1.46e-11,"Cl_B":1040,"Cl_t_low":210,"Cl_t_high":700}
{"cmpd_name":"dichloro(fluoro)methane","cmpd_mwt":102.92,"cmpd_formula":"CHFCl2","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"FC(Cl)Cl","cmpd_inchi":"InChI=1S/CHCl2F/c2-1(3)4/h1H","cmpd_inchikey":"UMNKXPULIDJLSU-UHFFFAOYSA-N","OH_k298":2.9e-14,"OH_uncert":0.15,"OH_A":1.04e-12,"OH_B":1065,"OH_t_low":240,"OH_t_high":300,"Cl_k298":2e-14,"Cl_u_fac":1.6,"Cl_A":4.84e-12,"Cl_B":1636,"Cl_t_low":290,"Cl_t_high":680}
{"cmpd_name":"chloro(trifluoro)methane","cmpd_mwt":104.46,"cmpd_formula":"CF3Cl","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"FC(Cl)(F)F","cmpd_inchi":"InChI=1S/CClF3/c2-1(3,4)5","cmpd_inchikey":"AFYPFACVUDMOHA-UHFFFAOYSA-N","OH_k298":7e-16}
{"cmpd_name":"trichloromethane","cmpd_mwt":119.38,"cmpd_formula":"CHCl3","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"ClC(Cl)Cl","cmpd_inchi":"InChI=1S/CHCl3/c2-1(3)4/h1H","cmpd_inchikey":"HEDRZPFGACZZDS-UHFFFAOYSA-N","OH_k298":1.05e-13,"OH_uncert":0.2,"OH_A":1.8e-12,"OH_B":850,"OH_t_low":240,"OH_t_high":300,"Cl_k298":1.1e-13,"Cl_u_fac":1.6,"Cl_A":2.14e-12,"Cl_B":884,"Cl_t_low":220,"Cl_t_high":400}
{"cmpd_name":"dichloro(difluoro)methane","cmpd_mwt":120.91,"cmpd_formula":"CF2Cl2","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"FC(Cl)(Cl)F","cmpd_inchi":"InChI=1S/CCl2F2/c2-1(3,4)5","cmpd_inchikey":"PXBRQCKWGAHEHS-UHFFFAOYSA-N"}
{"cmpd_name":"bromo(chloro)methane","cmpd_mwt":129.38,"cmpd_formula":"CH2ClBr","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"ClCBr","cmpd_inchi":"InChI=1S/CH2BrCl/c2-1-3/h1H2","cmpd_inchikey":"JPOXNPPZZKNXOV-UHFFFAOYSA-N","OH_k298":1.1e-13,"OH_uncert":0.1,"OH_A":2.1e-12,"OH_B":880,"OH_t_low":277,"OH_t_high":376,"Cl_k298":4.19e-13,"Cl_uncert":0.1,"Cl_A":1.2e-11,"Cl_B":1000,"Cl_t_low":217,"Cl_t_high":296}
{"cmpd_name":"bromo(difluoro)methane","cmpd_mwt":130.92,"cmpd_formula":"CHF2Br","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"FC(Br)F","cmpd_inchi":"InChI=1S/CHBrF2/c2-1(3)4/h1H","cmpd_inchikey":"GRCDJFHYVYUNHM-UHFFFAOYSA-N","OH_k298":1e-14,"OH_uncert":0.26,"OH_A":7.9e-13,"OH_B":1300,"OH_t_low":230,"OH_t_high":360,"Cl_k298":7.94e-15,"Cl_A":4.23e-12,"Cl_B":1871,"Cl_t_low":295,"Cl_t_high":368}
{"cmpd_name":"trichloro(fluoro)methane","cmpd_mwt":137.37,"cmpd_formula":"CFCl3","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"FC(Cl)(Cl)Cl","cmpd_inchi":"InChI=1S/CCl3F/c2-1(3,4)5","cmpd_inchikey":"CYRMSUTZVYGINF-UHFFFAOYSA-N"}
{"cmpd_name":"iodomethane","cmpd_mwt":141.94,"cmpd_formula":"CH3I","cmpd_type":"haloalkane (separated)","cmpd_smiles":"CI","cmpd_inchi":"InChI=1S/CH3I/c1-2/h1H3","cmpd_inchikey":"INQOMBQAUSQDDS-UHFFFAOYSA-N","OH_k298":7.2e-14,"OH_u_fac":1.5,"OH_A":2.9e-12,"OH_B":1100,"OH_t_low":271,"OH_t_high":423,"NO3_k298":4.1e-13,"NO3_uncert":0.1,"Cl_k298":1.07e-12,"Cl_u_fac":2,"Cl_A":2.78e-11,"Cl_B":970.6959,"Cl_t_low":273,"Cl_t_high":694}
{"cmpd_name":"bromo(trifluoro)methane","cmpd_mwt":148.91,"cmpd_formula":"CF3Br","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"FC(Br)(F)F","cmpd_inchi":"InChI=1S/CBrF3/c2-1(3,4)5","cmpd_inchikey":"RJCQBQGAPKAMLL-UHFFFAOYSA-N"}
{"cmpd_name":"tetrachloromethane","cmpd_mwt":153.82,"cmpd_formula":"CCl4","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"ClC(Cl)(Cl)Cl","cmpd_inchi":"InChI=1S/CCl4/c2-1(3,4)5","cmpd_inchikey":"VZGDMQKNWNREIO-UHFFFAOYSA-N"}
{"cmpd_name":"bromo(dichloro)methane","cmpd_mwt":163.83,"cmpd_formula":"CHCl2Br","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"ClC(Br)Cl","cmpd_inchi":"InChI=1S/CHBrCl2/c2-1(3)4/h1H","cmpd_inchikey":"FMWLUWPQPKEARP-UHFFFAOYSA-N","OH_k298":1.7e-13,"OH_uncert":0.1,"OH_A":9.4e-13,"OH_B":510,"OH_t_low":230,"OH_t_high":330,"Cl_k298":1.5e-13,"Cl_A":2.61e-12,"Cl_B":852,"Cl_t_low":217,"Cl_t_high":296}
{"cmpd_name":"bromo(chloro)difluoromethane","cmpd_mwt":165.36,"cmpd_formula":"CF2ClBr","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"FC(Br)(Cl)F","cmpd_inchi":"InChI=1S/CBrClF2/c2-1(3,4)5","cmpd_inchikey":"MEXUFEQDCXZEON-UHFFFAOYSA-N"}
{"cmpd_name":"dibromomethane","cmpd_mwt":173.83,"cmpd_formula":"CH2Br2","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"BrCBr","cmpd_inchi":"InChI=1S/CH2Br2/c2-1-3/h1H2","cmpd_inchikey":"FJBFPHVGVWTDIP-UHFFFAOYSA-N","OH_k298":1.1e-13,"OH_uncert":0.2,"OH_A":1.5e-12,"OH_B":775,"OH_t_low":240,"OH_t_high":300,"Cl_k298":4.3e-13,"Cl_uncert":0.1,"Cl_A":6.3e-12,"Cl_B":800,"Cl_t_low":222,"Cl_t_high":395}
{"cmpd_name":"trifluoro(iodo)methane","cmpd_mwt":195.91,"cmpd_formula":"CF3I","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"FC(I)(F)F","cmpd_inchi":"InChI=1S/CF3I/c2-1(3,4)5","cmpd_inchikey":"VPAYJEUHKVESSD-UHFFFAOYSA-N","OH_k298":2.6e-14,"OH_u_fac":1.6,"OH_A":2.1e-11,"OH_B":2000,"OH_t_low":270,"OH_t_high":370}
{"cmpd_name":"dibromo(chloro)methane","cmpd_mwt":208.28,"cmpd_formula":"CHClBr2","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"ClC(Br)Br","cmpd_inchi":"InChI=1S/CHBr2Cl/c2-1(3)4/h1H","cmpd_inchikey":"GATVIKZLVQHOMN-UHFFFAOYSA-N","OH_k298":2.2e-13,"OH_uncert":0.1,"OH_A":9e-13,"OH_B":420,"OH_t_low":230,"OH_t_high":330,"Cl_k298":2.11e-13,"Cl_uncert":0.15}
{"cmpd_name":"dibromo(difluoro)methane","cmpd_mwt":209.82,"cmpd_formula":"CF2Br2","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"FC(Br)(Br)F","cmpd_inchi":"InChI=1S/CBr2F2/c2-1(3,4)5","cmpd_inchikey":"AZSZCFSOHXEJQE-UHFFFAOYSA-N"}
{"cmpd_name":"tribromomethane","cmpd_mwt":252.73,"cmpd_formula":"CHBr3","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"BrC(Br)Br","cmpd_inchi":"InChI=1S/CHBr3/c2-1(3)4/h1H","cmpd_inchikey":"DIKBFYAXUHHXCS-UHFFFAOYSA-N","OH_k298":2.7e-13,"OH_u_fac":1.4,"OH_A":1e-12,"OH_B":388,"OH_t_low":290,"OH_t_high":370,"Cl_k298":2.8e-13,"Cl_uncert":0.27,"Cl_A":4.85e-12,"Cl_B":850,"Cl_t_low":273,"Cl_t_high":363}
{"cmpd_name":"acetylene","cmpd_mwt":26.04,"cmpd_formula":"C2H2","cmpd_type":"alkyne","cmpd_smiles":"C#C","cmpd_inchi":"InChI=1S/C2H2/c1-2/h1-2H","cmpd_inchikey":"HSFWRNGVRCDJHI-UHFFFAOYSA-N","OH_k298":7.5e-13,"OH_uncert":0.2,"O3_k298":1e-20,"O3_u_fac":3,"Cl_k298":5.2e-11,"Cl_u_fac":2,"Cl_A":5.2e-11,"Cl_B":0,"Cl_t_low":200,"Cl_t_high":400}
{"cmpd_name":"ethene","cmpd_mwt":28.05,"cmpd_formula":"C2H4","cmpd_type":"terminal monoalkene","cmpd_smiles":"C=C","cmpd_inchi":"InChI=1S/C2H4/c1-2/h1-2H2","cmpd_inchikey":"VGGSQFUCUMXWEO-UHFFFAOYSA-N","OH_k298":8.52e-12,"OH_uncert":0.15,"OH_A":1.96e-12,"OH_B":-438,"OH_t_low":290,"OH_t_high":425,"O3_k298":1.55e-18,"O3_uncert":0.2,"O3_A":6.82e-15,"O3_B":2500,"O3_t_low":180,"O3_t_high":360,"NO3_k298":2.1e-16,"NO3_u_fac":1.6,"NO3_A":3.3e-12,"NO3_B":2880,"NO3_t_low":270,"NO3_t_high":340,"Cl_k298":1e-10,"Cl_u_fac":2,"Cl_A":1e-10,"Cl_B":0,"Cl_t_low":250,"Cl_t_high":300}
{"cmpd_name":"ethane","cmpd_mwt":30.07,"cmpd_formula":"C2H6","cmpd_type":"normal alkane","cmpd_smiles":"CC","cmpd_inchi":"InChI=1S/C2H6/c1-2/h1-2H3","cmpd_inchikey":"OTMSDBZUPAUEDD-UHFFFAOYSA-N","OH_k298":2.49e-13,"OH_uncert":0.1,"OH_A":1.51e-12,"OH_B":533,"OH_n":1.92,"OH_t_low":178,"OH_t_high":1790,"Cl_k298":5.8e-11,"Cl_uncert":0.15,"Cl_A":7.05e-11,"Cl_B":60,"Cl_t_low":220,"Cl_t_high":600}
{"cmpd_name":"ketene","cmpd_mwt":42.04,"cmpd_formula":"C2H2O","cmpd_type":"ketene","cmpd_smiles":"C=C=O","cmpd_inchi":"InChI=1S/C2H2O/c1-2-3/h1H2","cmpd_inchikey":"CCGKOQOJPYTBIH-UHFFFAOYSA-N","OH_k298":1.4e-11,"OH_uncert":0.35,"Cl_k298":2.8e-10,"Cl_uncert":0.25,"Cl_A":2.8e-10,"Cl_B":0,"Cl_t_low":215,"Cl_t_high":314}
{"cmpd_name":"oxirane","cmpd_mwt":44.05,"cmpd_formula":"C2H4O","cmpd_type":"ether","cmpd_smiles":"O1CC1","cmpd_inchi":"InChI=1S/C2H4O/c1-2-3-1/h1-2H2","cmpd_inchikey":"IAYPIBMASNFSPL-UHFFFAOYSA-N","OH_k298":9.1e-14,"OH_uncert":0.25,"OH_A":1.63e-12,"OH_B":856,"OH_n":2,"OH_t_low":298,"OH_t_high":435,"Cl_k298":4.9e-12,"Cl_uncert":0.24}
{"cmpd_name":"acetaldehyde","cmpd_mwt":44.05,"cmpd_formula":"C2H4O","cmpd_type":"aldehyde","cmpd_smiles":"CC=O","cmpd_inchi":"InChI=1S/C2H4O/c1-2-3/h2H,1H3","cmpd_inchikey":"IKHGUXGNUITLKF-UHFFFAOYSA-N","OH_k298":1.49e-11,"OH_uncert":0.1,"OH_A":2.4e-12,"OH_B":-546,"OH_n":0.77,"OH_t_low":202,"OH_t_high":672,"NO3_k298":2.7e-15,"NO3_u_fac":1.4,"NO3_A":1.4e-12,"NO3_B":1860,"NO3_t_low":260,"NO3_t_high":380,"Cl_k298":8e-11,"Cl_uncert":0.17,"Cl_A":8e-11,"Cl_B":0,"Cl_t_low":210,"Cl_t_high":340}
{"cmpd_name":"fluoroethene","cmpd_mwt":46.04,"cmpd_formula":"C2H3F","cmpd_type":"unsaturated halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"FC=C","cmpd_inchi":"InChI=1S/C2H3F/c1-2-3/h2H,1H2","cmpd_inchikey":"XUCNUKMRBVNAPB-UHFFFAOYSA-N","OH_k298":4.97e-12,"OH_uncert":0.15,"OH_A":1.41e-12,"OH_B":-375.5407,"OH_t_low":299,"OH_t_high":328,"O3_k298":7.31e-19,"O3_uncert":0.3,"O3_A":1.52e-15,"O3_B":2280,"O3_t_low":236,"O3_t_high":308,"NO3_k298":1.9e-16,"NO3_uncert":0.5,"Cl_k298":1.84e-10,"Cl_uncert":0.11}
{"cmpd_name":"ethanol","cmpd_mwt":46.07,"cmpd_formula":"C2H6O","cmpd_type":"alcohol or glycol","cmpd_smiles":"CCO","cmpd_inchi":"InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3","cmpd_inchikey":"LFQSCWFLJHTTHZ-UHFFFAOYSA-N","OH_k298":3.33e-12,"OH_uncert":0.1,"OH_A":4.42e-13,"OH_B":-606,"OH_n":2.29,"OH_t_low":216,"OH_t_high":1297,"Cl_k298":1e-10,"Cl_uncert":0.2,"Cl_A":6e-11,"Cl_B":-155,"Cl_t_low":260,"Cl_t_high":400}
{"cmpd_name":"methoxymethane","cmpd_mwt":46.07,"cmpd_formula":"C2H6O","cmpd_type":"ether","cmpd_smiles":"COC","cmpd_inchi":"InChI=1S/C2H6O/c1-3-2/h1-2H3","cmpd_inchikey":"LCGLNKUTAGEVQW-UHFFFAOYSA-N","OH_k298":2.76e-12,"OH_u_fac":1.2,"OH_A":7.97e-13,"OH_B":-373.9778,"OH_n":2.25519,"OH_t_low":195,"OH_t_high":1470,"NO3_k298":1.87e-16,"NO3_u_fac":1.6,"NO3_A":8.99e-13,"NO3_B":2526,"NO3_t_low":273,"NO3_t_high":373,"Cl_k298":1.8e-10,"Cl_uncert":0.15,"Cl_A":1.8e-10,"Cl_B":0,"Cl_t_low":200,"Cl_t_high":500}
{"cmpd_name":"fluoroethane","cmpd_mwt":48.06,"cmpd_formula":"C2H5F","cmpd_type":"haloalkane (separated)","cmpd_smiles":"CCF","cmpd_inchi":"InChI=1S/C2H5F/c1-2-3/h2H2,1H3","cmpd_inchikey":"UHCBBWUQDAVSMS-UHFFFAOYSA-N","OH_k298":2.1e-13,"OH_uncert":0.15,"OH_A":2.7e-12,"OH_B":765,"OH_t_low":210,"OH_t_high":300,"Cl_k298":7.47e-12,"Cl_uncert":0.1,"Cl_A":2.11e-11,"Cl_B":317,"Cl_t_low":298,"Cl_t_high":529}
{"cmpd_name":"glyoxal","cmpd_mwt":58.04,"cmpd_formula":"C2H2O2","cmpd_type":"alpha-dicarbonyl","cmpd_smiles":"O=CC=O","cmpd_inchi":"InChI=1S/C2H2O2/c3-1-2-4/h1-2H","cmpd_inchikey":"LEQAOMBKQFMDFZ-UHFFFAOYSA-N","OH_k298":9.21e-12,"OH_uncert":0.2,"OH_A":1.83e-12,"OH_B":-483,"OH_n":0.79,"OH_t_low":209,"OH_t_high":391,"NO3_k298":4e-16,"NO3_u_fac":1.4,"NO3_A":4e-16,"NO3_B":0,"NO3_t_low":290,"NO3_t_high":350,"Cl_k298":3.6e-11,"Cl_uncert":0.39}
{"cmpd_name":"N-methylformamide","cmpd_mwt":59.07,"cmpd_formula":"C2H5NO","cmpd_type":"amine","cmpd_smiles":"CNC=O","cmpd_inchi":"InChI=1S/C2H5NO/c1-3-2-4/h2H,1H3,(H,3,4)","cmpd_inchikey":"ATHHXGZTWNVVOU-UHFFFAOYSA-N","OH_k298":8.54e-12,"OH_uncert":0.22,"OH_A":1.92e-12,"OH_B":-445,"OH_t_low":260,"OH_t_high":295,"Cl_k298":8.6e-11,"Cl_uncert":0.3}
{"cmpd_name":"acetic acid","cmpd_mwt":60.05,"cmpd_formula":"C2H4O2","cmpd_type":"carboxylic acid","cmpd_smiles":"CC(=O)O","cmpd_inchi":"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","cmpd_inchikey":"QTBSBXVTEAMEQO-UHFFFAOYSA-N","OH_k298":7.48e-13,"OH_uncert":0.2,"OH_A":8.97e-15,"OH_B":-1322,"OH_n":2,"OH_t_low":229,"OH_t_high":550,"Cl_k298":2.65e-14,"Cl_u_fac":1.6}
{"cmpd_name":"methyl formate","cmpd_mwt":60.05,"cmpd_formula":"C2H4O2","cmpd_type":"ester","cmpd_smiles":"COC=O","cmpd_inchi":"InChI=1S/C2H4O2/c1-4-2-3/h2H,1H3","cmpd_inchikey":"TZIHFWKZFHZASV-UHFFFAOYSA-N","OH_k298":1.76e-13,"OH_uncert":0.2,"OH_A":2.68e-14,"OH_B":-568,"OH_n":3.76,"OH_t_low":233,"OH_t_high":1344,"Cl_k298":1.4e-12,"Cl_uncert":0.25}
{"cmpd_name":"glycolaldehyde","cmpd_mwt":60.05,"cmpd_formula":"C2H4O2","cmpd_type":"saturated mixed oxygenate","cmpd_smiles":"OCC=O","cmpd_inchi":"InChI=1S/C2H4O2/c3-1-2-4/h1,4H,2H2","cmpd_inchikey":"WGCNASOHLSPBMP-UHFFFAOYSA-N","OH_k298":1.1e-11,"OH_uncert":0.2,"OH_A":1.1e-11,"OH_B":0,"OH_t_low":233,"OH_t_high":362,"Cl_k298":7.3e-11,"Cl_uncert":0.21}
{"cmpd_name":"ethyl hydroperoxide","cmpd_mwt":62.07,"cmpd_formula":"C2H6O2","cmpd_type":"hydroperoxide","cmpd_smiles":"CCOO","cmpd_inchi":"InChI=1S/C2H6O2/c1-2-4-3/h3H,2H2,1H3","cmpd_inchikey":"ILHIHKRJJMKBEE-UHFFFAOYSA-N","OH_k298":6e-12,"Cl_k298":1.1e-10,"Cl_uncert":0.2}
{"cmpd_name":"1,2-ethanediol","cmpd_mwt":62.07,"cmpd_formula":"C2H6O2","cmpd_type":"alcohol or glycol","cmpd_smiles":"OCCO","cmpd_inchi":"InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2","cmpd_inchikey":"LYCAIKOWRPUZTN-UHFFFAOYSA-N","OH_k298":1.45e-11,"OH_u_fac":1.6}
{"cmpd_name":"chloroethene","cmpd_mwt":62.5,"cmpd_formula":"C2H3Cl","cmpd_type":"unsaturated halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"ClC=C","cmpd_inchi":"InChI=1S/C2H3Cl/c1-2-3/h2H,1H2","cmpd_inchikey":"BZHJMEDXRYGGRV-UHFFFAOYSA-N","OH_k298":7.55e-12,"OH_uncert":0.2,"OH_A":2.54e-12,"OH_B":-325,"OH_t_low":289,"OH_t_high":600,"O3_k298":2.45e-19,"O3_u_fac":2,"NO3_k298":3.9e-16,"NO3_uncert":0.26,"NO3_A":1.4e-13,"NO3_B":1740,"NO3_t_low":266,"NO3_t_high":367,"Cl_k298":1.27e-10,"Cl_uncert":0.1}
{"cmpd_name":"1,1-difluoroethene","cmpd_mwt":64.03,"cmpd_formula":"C2H2F2","cmpd_type":"unsaturated halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"FC(=C)F","cmpd_inchi":"InChI=1S/C2H2F2/c1-2(3)4/h1H2","cmpd_inchikey":"BQCIDUSAKPWEOX-UHFFFAOYSA-N","OH_k298":2.68e-12,"OH_uncert":0.15,"OH_A":1.44e-12,"OH_B":-185.21601,"OH_t_low":253,"OH_t_high":328,"O3_k298":6.23e-21,"O3_uncert":0.2,"O3_A":4.91e-16,"O3_B":3360,"O3_t_low":236,"O3_t_high":308,"NO3_k298":1.3e-16,"NO3_uncert":0.5}
{"cmpd_name":"2-fluoroethanol","cmpd_mwt":64.06,"cmpd_formula":"C2H5OF","cmpd_type":"saturated halogen-containing oxygenate (halogens separated)","cmpd_smiles":"OCCF","cmpd_inchi":"InChI=1S/C2H5FO/c3-1-2-4/h4H,1-2H2","cmpd_inchikey":"GGDYAKVUZMZKRV-UHFFFAOYSA-N","OH_k298":1.5e-12,"OH_uncert":0.2,"OH_A":4.57e-12,"OH_B":330,"OH_t_low":238,"OH_t_high":355,"Cl_k298":2e-11,"Cl_uncert":0.25,"Cl_A":6.59e-11,"Cl_B":351,"Cl_t_low":273,"Cl_t_high":363}
{"cmpd_name":"chloroethane","cmpd_mwt":64.51,"cmpd_formula":"C2H5Cl","cmpd_type":"haloalkane (separated)","cmpd_smiles":"CCCl","cmpd_inchi":"InChI=1S/C2H5Cl/c1-2-3/h2H2,1H3","cmpd_inchikey":"HRYZWHHZPQKTII-UHFFFAOYSA-N","OH_k298":3.7e-13,"OH_uncert":0.25,"OH_A":4.25e-12,"OH_B":727,"OH_t_low":220,"OH_t_high":400,"Cl_k298":8.32e-12,"Cl_uncert":0.1,"Cl_A":2.41e-11,"Cl_B":316,"Cl_t_low":298,"Cl_t_high":550}
{"cmpd_name":"1,1-difluoroethane","cmpd_mwt":66.05,"cmpd_formula":"C2H4F2","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"CC(F)F","cmpd_inchi":"InChI=1S/C2H4F2/c1-2(3)4/h2H,1H3","cmpd_inchikey":"NPNPZTNLOVBDOC-UHFFFAOYSA-N","OH_k298":3.6e-14,"OH_uncert":0.15,"OH_A":1.25e-12,"OH_B":1070,"OH_t_low":210,"OH_t_high":300,"Cl_k298":2.49e-13,"Cl_u_fac":1.6,"Cl_A":6.74e-12,"Cl_B":982,"Cl_t_low":280,"Cl_t_high":360}
{"cmpd_name":"1,2-difluoroethane","cmpd_mwt":66.05,"cmpd_formula":"C2H4F2","cmpd_type":"haloalkane (separated)","cmpd_smiles":"FCCF","cmpd_inchi":"InChI=1S/C2H4F2/c3-1-2-4/h1-2H2","cmpd_inchikey":"AHFMSNDOYCFEPH-UHFFFAOYSA-N","OH_k298":1e-13,"OH_uncert":0.15,"OH_A":1.5e-12,"OH_B":800,"OH_t_low":210,"OH_t_high":300,"Cl_k298":7e-13,"Cl_u_fac":1.6,"Cl_A":2.5e-11,"Cl_B":1065,"Cl_t_low":280,"Cl_t_high":360}
{"cmpd_name":"nitroethene","cmpd_mwt":73.05,"cmpd_formula":"C2H3NO2","cmpd_type":"unsaturated nitro compound","cmpd_smiles":"[O-][N+](=O)C=C","cmpd_inchi":"InChI=1S/C2H3NO2/c1-2-3(4)5/h2H,1H2","cmpd_inchikey":"RPMXALUWKZHYOV-UHFFFAOYSA-N","OH_k298":1.2e-12,"OH_uncert":0.33}
{"cmpd_name":"N-nitrosodimethylamine","cmpd_mwt":74.08,"cmpd_formula":"C2H6N2O","cmpd_type":"amine","cmpd_smiles":"O=NN(C)C","cmpd_inchi":"InChI=1S/C2H6N2O/c1-4(2)3-5/h1-2H3","cmpd_inchikey":"UMFJAHHVKNCGLG-UHFFFAOYSA-N","OH_k298":2.3e-12,"OH_uncert":0.3,"NO3_k298":1.47e-16,"NO3_uncert":0.16}
{"cmpd_name":"nitroethane","cmpd_mwt":75.07,"cmpd_formula":"C2H5NO2","cmpd_type":"nitro organic","cmpd_smiles":"[O-][N+](=O)CC","cmpd_inchi":"InChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3","cmpd_inchikey":"MCSAJNNLRCFZED-UHFFFAOYSA-N","OH_k298":7.1e-14,"OH_uncert":0.3,"OH_A":1.7e-12,"OH_B":934,"OH_t_low":253,"OH_t_high":400,"Cl_k298":1.9e-13,"Cl_uncert":0.21}
{"cmpd_name":"ethyl nitrite","cmpd_mwt":75.07,"cmpd_formula":"C2H5NO2","cmpd_type":"nitrite","cmpd_smiles":"CCON=O","cmpd_inchi":"InChI=1S/C2H5NO2/c1-2-5-3-4/h2H2,1H3","cmpd_inchikey":"QQZWEECEMNQSTG-UHFFFAOYSA-N","OH_k298":6.7e-13,"OH_uncert":0.3}
{"cmpd_name":"peracetic acid","cmpd_mwt":76.05,"cmpd_formula":"C2H4O3","cmpd_type":"saturated mixed oxygenate","cmpd_smiles":"CC(=O)OO","cmpd_inchi":"InChI=1S/C2H4O3/c1-2(3)5-4/h4H,1H3","cmpd_inchikey":"KFSLWBXXFJQRDL-UHFFFAOYSA-N","OH_k298":3e-14,"OH_u_fac":2}
{"cmpd_name":"methyl carbonofluoridate","cmpd_mwt":78.04,"cmpd_formula":"C2H3O2F","cmpd_type":"saturated halogen-containing oxygenate (halogens separated)","cmpd_smiles":"COC(=O)F","cmpd_inchi":"InChI=1S/C2H3FO2/c1-5-2(3)4/h1H3","cmpd_inchikey":"YGJMWVCEUNWDOU-UHFFFAOYSA-N","OH_k298":2.55e-14,"OH_uncert":0.25,"OH_A":2.12e-13,"OH_B":631,"OH_t_low":253,"OH_t_high":328}
{"cmpd_name":"2-chloroacetaldehyde","cmpd_mwt":78.5,"cmpd_formula":"C2H3OCl","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"ClCC=O","cmpd_inchi":"InChI=1S/C2H3ClO/c3-1-2-4/h2H,1H2","cmpd_inchikey":"QSKPIOLLBIHNAC-UHFFFAOYSA-N","OH_k298":3.1e-12,"OH_uncert":0.2,"Cl_k298":1.31e-11,"Cl_uncert":0.2}
{"cmpd_name":"2,2-difluoroacetaldehyde","cmpd_mwt":80.03,"cmpd_formula":"C2H2OF2","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"O=CC(F)F","cmpd_inchi":"InChI=1S/C2H2F2O/c3-2(4)1-5/h1-2H","cmpd_inchikey":"DKNMRIXYSHIIGC-UHFFFAOYSA-N","OH_k298":1.6e-12,"OH_uncert":0.25,"NO3_k298":5.9e-17,"NO3_uncert":0.29,"Cl_k298":5.6e-12,"Cl_uncert":0.18}
{"cmpd_name":"2-chloroethanol","cmpd_mwt":80.51,"cmpd_formula":"C2H5OCl","cmpd_type":"saturated halogen-containing oxygenate (halogens separated)","cmpd_smiles":"OCCCl","cmpd_inchi":"InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2","cmpd_inchikey":"SZIFAVKTNFCBPC-UHFFFAOYSA-N","OH_k298":1.28e-12,"OH_uncert":0.3,"Cl_k298":3.1e-11,"Cl_uncert":0.35}
{"cmpd_name":"trifluoroethene","cmpd_mwt":82.02,"cmpd_formula":"C2HF3","cmpd_type":"unsaturated halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"FC=C(F)F","cmpd_inchi":"InChI=1S/C2HF3/c3-1-2(4)5/h1H","cmpd_inchikey":"MIZLGWKEZAPEFJ-UHFFFAOYSA-N","OH_k298":8.13e-12,"OH_uncert":0.15,"OH_A":2.89e-12,"OH_B":-307.88913,"OH_t_low":253,"OH_t_high":328,"O3_k298":9.76e-20,"O3_uncert":0.2,"O3_A":5.7e-16,"O3_B":2580,"O3_t_low":236,"O3_t_high":308,"NO3_k298":2e-16,"NO3_uncert":0.5}
{"cmpd_name":"difluoro(methoxy)methane","cmpd_mwt":82.05,"cmpd_formula":"C2H4OF2","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"COC(F)F","cmpd_inchi":"InChI=1S/C2H4F2O/c1-5-2(3)4/h2H,1H3","cmpd_inchikey":"CGZAMBNIGLUBRY-UHFFFAOYSA-N","OH_k298":3.5e-14,"OH_uncert":0.26,"OH_A":6e-12,"OH_B":1530,"OH_t_low":253,"OH_t_high":460}
{"cmpd_name":"fluoro(fluoromethoxy)methane","cmpd_mwt":82.05,"cmpd_formula":"C2H4OF2","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"FCOCF","cmpd_inchi":"InChI=1S/C2H4F2O/c3-1-5-2-4/h1-2H2","cmpd_inchikey":"SGAMQLNREKTWEK-UHFFFAOYSA-N","OH_k298":6e-14,"Cl_k298":4.6e-13,"Cl_uncert":0.3}
{"cmpd_name":"2,2-difluoroethanol","cmpd_mwt":82.05,"cmpd_formula":"C2H4OF2","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"OCC(F)F","cmpd_inchi":"InChI=1S/C2H4F2O/c3-2(4)1-5/h2,5H,1H2","cmpd_inchikey":"VOGSDFLJZPNWHY-UHFFFAOYSA-N","OH_k298":2.7e-13,"OH_uncert":0.1,"OH_A":3.98e-14,"OH_B":-578,"OH_n":4.25,"OH_t_low":220,"OH_t_high":370,"Cl_k298":2.9e-12,"Cl_uncert":0.21,"Cl_A":2.53e-11,"Cl_B":646,"Cl_t_low":273,"Cl_t_high":363}
{"cmpd_name":"1,1,1-trifluoroethane","cmpd_mwt":84.04,"cmpd_formula":"C2H3F3","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"CC(F)(F)F","cmpd_inchi":"InChI=1S/C2H3F3/c1-2(3,4)5/h1H3","cmpd_inchikey":"UJPMYEOUBPIPHQ-UHFFFAOYSA-N","OH_k298":1.2e-15,"OH_uncert":0.15,"OH_A":9.2e-13,"OH_B":1970,"OH_t_low":220,"OH_t_high":300,"Cl_k298":3.2e-17,"Cl_u_fac":3,"Cl_A":8.4e-12,"Cl_B":3720,"Cl_t_low":280,"Cl_t_high":370}
{"cmpd_name":"1,1,2-trifluoroethane","cmpd_mwt":84.04,"cmpd_formula":"C2H3F3","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"FCC(F)F","cmpd_inchi":"InChI=1S/C2H3F3/c3-1-2(4)5/h2H,1H2","cmpd_inchikey":"WGZYQOSEVSXDNI-UHFFFAOYSA-N","OH_k298":1.5e-14,"OH_uncert":0.25,"OH_A":3.3e-12,"OH_B":1610,"OH_t_low":270,"OH_t_high":330,"Cl_k298":4.99e-14,"Cl_u_fac":3,"Cl_A":7.77e-12,"Cl_B":1504,"Cl_t_low":280,"Cl_t_high":370}
{"cmpd_name":"N,N-dimethylnitramide","cmpd_mwt":90.08,"cmpd_formula":"C2H6N2O2","cmpd_type":"amine","cmpd_smiles":"CN([N+](=O)[O-])C","cmpd_inchi":"InChI=1S/C2H6N2O2/c1-3(2)4(5)6/h1-2H3","cmpd_inchikey":"XRWKADIRZXTTLH-UHFFFAOYSA-N","OH_k298":3.5e-12,"OH_uncert":0.31,"Cl_k298":1.9e-11,"Cl_A":1.44e-10,"Cl_B":603,"Cl_t_low":273,"Cl_t_high":353}
{"cmpd_name":"ethyl nitrate","cmpd_mwt":91.07,"cmpd_formula":"C2H5NO3","cmpd_type":"nitrate","cmpd_smiles":"[O-][N+](=O)OCC","cmpd_inchi":"InChI=1S/C2H5NO3/c1-2-6-3(4)5/h2H2,1H3","cmpd_inchikey":"IDNUEBSJWINEMI-UHFFFAOYSA-N","OH_k298":1.8e-13,"OH_u_fac":2,"OH_A":6.7e-13,"OH_B":395,"OH_t_low":230,"OH_t_high":300,"Cl_k298":4.7e-12,"Cl_u_fac":1.6}
{"cmpd_name":"2-chloro-2-fluoroacetaldehyde","cmpd_mwt":96.49,"cmpd_formula":"C2H2OFCl","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"FC(C=O)Cl","cmpd_inchi":"InChI=1S/C2H2ClFO/c3-2(4)1-5/h1-2H","cmpd_inchikey":"AVAHZUUYBFUOPN-UHFFFAOYSA-N","OH_k298":2.1e-12,"OH_uncert":0.25,"Cl_k298":1e-11,"Cl_uncert":0.3}
{"cmpd_name":"(Z)-1,2-dichloroethene","cmpd_mwt":96.94,"cmpd_formula":"C2H2Cl2","cmpd_type":"unsaturated halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"Cl/C=C\\Cl","cmpd_inchi":"InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H/b2-1-","cmpd_inchikey":"KFUSEUYYWQURPO-UPHRSURJSA-N","OH_k298":2.26e-12,"OH_uncert":0.22,"OH_A":1.78e-12,"OH_B":-70,"OH_t_low":240,"OH_t_high":400,"O3_k298":4.77e-21,"O3_uncert":0.15,"O3_A":1.19e-15,"O3_B":3704,"O3_t_low":315,"O3_t_high":382,"NO3_k298":1.5e-16,"NO3_uncert":0.4,"Cl_k298":8.9e-11,"Cl_uncert":0.15,"Cl_A":6.09e-12,"Cl_B":-799,"Cl_t_low":298,"Cl_t_high":348}
{"cmpd_name":"(E)-1,2-Dichloroethene","cmpd_mwt":96.94,"cmpd_formula":"C2H2Cl2","cmpd_type":"unsaturated halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"Cl/C=C/Cl","cmpd_inchi":"InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H/b2-1+","cmpd_inchikey":"KFUSEUYYWQURPO-OWOJBTEDSA-N","OH_k298":2.16e-12,"OH_uncert":0.15,"OH_A":9.96e-13,"OH_B":-230,"OH_t_low":240,"OH_t_high":720,"O3_k298":9.1e-20,"O3_uncert":0.17,"O3_A":1.05e-15,"O3_B":2788,"O3_t_low":301,"O3_t_high":394,"NO3_k298":1.11e-16,"NO3_u_fac":1.75,"NO3_A":7.8e-13,"NO3_B":2640,"NO3_t_low":293,"NO3_t_high":373,"Cl_k298":7.9e-11,"Cl_uncert":0.15,"Cl_A":2.6e-12,"Cl_B":-1018,"Cl_t_low":298,"Cl_t_high":348}
{"cmpd_name":"1,1-dichloroethene","cmpd_mwt":96.94,"cmpd_formula":"C2H2Cl2","cmpd_type":"unsaturated halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"ClC(=C)Cl","cmpd_inchi":"InChI=1S/C2H2Cl2/c1-2(3)4/h1H2","cmpd_inchikey":"LGXVIGDEPROXKC-UHFFFAOYSA-N","OH_k298":1.05e-11,"OH_uncert":0.1,"OH_A":2.17e-12,"OH_B":-470,"OH_t_low":240,"OH_t_high":750,"O3_k298":4.9e-21,"O3_uncert":0.41,"NO3_k298":1.53e-15,"NO3_uncert":0.25,"Cl_k298":1.34e-10,"Cl_uncert":0.25,"Cl_A":1.07e-11,"Cl_B":-758,"Cl_t_low":298,"Cl_t_high":348}
{"cmpd_name":"2,2,2-trifluoroacetaldehyde","cmpd_mwt":98.02,"cmpd_formula":"C2HOF3","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"O=CC(F)(F)F","cmpd_inchi":"InChI=1S/C2HF3O/c3-2(4,5)1-6/h1H","cmpd_inchikey":"JVTSHOJDBRTPHD-UHFFFAOYSA-N","OH_k298":5.8e-13,"OH_uncert":0.16,"OH_A":2.05e-12,"OH_B":378,"OH_t_low":252,"OH_t_high":373,"Cl_k298":2.1e-12,"Cl_uncert":0.19}
{"cmpd_name":"1,1-dichloroethane","cmpd_mwt":98.96,"cmpd_formula":"C2H4Cl2","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"CC(Cl)Cl","cmpd_inchi":"InChI=1S/C2H4Cl2/c1-2(3)4/h2H,1H3","cmpd_inchikey":"SCYULBFZEHDVBN-UHFFFAOYSA-N","OH_k298":2.7e-13,"OH_uncert":0.15,"OH_A":2e-12,"OH_B":596,"OH_t_low":294,"OH_t_high":800,"Cl_k298":1.29e-12,"Cl_uncert":0.1,"Cl_A":3.7e-11,"Cl_B":1001,"Cl_t_low":293,"Cl_t_high":378}
{"cmpd_name":"1,2-dichloroethane","cmpd_mwt":98.96,"cmpd_formula":"C2H4Cl2","cmpd_type":"haloalkane (separated)","cmpd_smiles":"ClCCCl","cmpd_inchi":"InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2","cmpd_inchikey":"WSLDOOZREJYCGB-UHFFFAOYSA-N","OH_k298":2.4e-13,"OH_uncert":0.15,"OH_A":8.69e-12,"OH_B":1070,"OH_t_low":290,"OH_t_high":360,"Cl_k298":1.45e-12,"Cl_uncert":0.1,"Cl_A":1.99e-11,"Cl_B":777,"Cl_t_low":298,"Cl_t_high":529}
{"cmpd_name":"tetrafluoroethene","cmpd_mwt":100.02,"cmpd_formula":"C2F4","cmpd_type":"unsaturated halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"FC(=C(F)F)F","cmpd_inchi":"InChI=1S/C2F4/c3-1(4)2(5)6","cmpd_inchikey":"BFKJFAAPBSQJPD-UHFFFAOYSA-N","OH_k298":1.04e-11,"OH_uncert":0.15,"OH_A":3.84e-12,"OH_B":-297,"OH_t_low":250,"OH_t_high":500}
{"cmpd_name":"trifluoro(methoxy)methane","cmpd_mwt":100.04,"cmpd_formula":"C2H3OF3","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"COC(F)(F)F","cmpd_inchi":"InChI=1S/C2H3F3O/c1-6-2(3,4)5/h1H3","cmpd_inchikey":"JRHMNRMPVRXNOS-UHFFFAOYSA-N","OH_k298":1.2e-14,"OH_uncert":0.1,"OH_A":1.84e-12,"OH_B":1500,"OH_t_low":268,"OH_t_high":381,"Cl_k298":1.3e-13,"Cl_uncert":0.31}
{"cmpd_name":"2,2,2-trifluoroethanol","cmpd_mwt":100.04,"cmpd_formula":"C2H3OF3","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"OCC(F)(F)F","cmpd_inchi":"InChI=1S/C2H3F3O/c3-2(4,5)1-6/h6H,1H2","cmpd_inchikey":"RHQDFWAXVIIEBN-UHFFFAOYSA-N","OH_k298":1.05e-13,"OH_uncert":0.15,"OH_A":2e-12,"OH_B":875,"OH_t_low":250,"OH_t_high":430,"Cl_k298":6.3e-13,"Cl_uncert":0.1,"Cl_A":7.5e-12,"Cl_B":739,"Cl_t_low":273,"Cl_t_high":363}
{"cmpd_name":"1-chloro-1,1-difluoroethane","cmpd_mwt":100.5,"cmpd_formula":"C2H3F2Cl","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"CC(Cl)(F)F","cmpd_inchi":"InChI=1S/C2H3ClF2/c1-2(3,4)5/h1H3","cmpd_inchikey":"BHNZEZWIUMJCGF-UHFFFAOYSA-N","OH_k298":3e-15,"OH_uncert":0.2,"OH_A":8.5e-13,"OH_B":1685,"OH_t_low":220,"OH_t_high":300,"Cl_k298":4.1e-16,"Cl_u_fac":1.4,"Cl_A":1.4e-12,"Cl_B":2420,"Cl_t_low":296,"Cl_t_high":440}
{"cmpd_name":"1,1,2,2-tetrafluoroethane","cmpd_mwt":102.03,"cmpd_formula":"C2H2F4","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"FC(C(F)F)F","cmpd_inchi":"InChI=1S/C2H2F4/c3-1(4)2(5)6/h1-2H","cmpd_inchikey":"WXGNWUVNYMJENI-UHFFFAOYSA-N","OH_k298":6.1e-15,"OH_uncert":0.25,"OH_A":1.4e-12,"OH_B":1620,"OH_t_low":290,"OH_t_high":360,"Cl_k298":2.2e-15,"Cl_u_fac":1.6,"Cl_A":7.9e-12,"Cl_B":2440,"Cl_t_low":280,"Cl_t_high":360}
{"cmpd_name":"1,1,1,2-tetrafluoroethane","cmpd_mwt":102.03,"cmpd_formula":"C2H2F4","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"FCC(F)(F)F","cmpd_inchi":"InChI=1S/C2H2F4/c3-1-2(4,5)6/h1H2","cmpd_inchikey":"LVGUZGTVOIAKKC-UHFFFAOYSA-N","OH_k298":4.6e-15,"OH_uncert":0.15,"OH_A":4.9e-13,"OH_B":1395,"OH_t_low":220,"OH_t_high":300,"Cl_k298":1.4e-15,"Cl_uncert":0.26,"Cl_A":1.17e-12,"Cl_B":1996,"Cl_t_low":250,"Cl_t_high":330}
{"cmpd_name":"bromoethane","cmpd_mwt":108.97,"cmpd_formula":"C2H5Br","cmpd_type":"haloalkane (separated)","cmpd_smiles":"CCBr","cmpd_inchi":"InChI=1S/C2H5Br/c1-2-3/h2H2,1H3","cmpd_inchikey":"RDHPKYGYEGBMSE-UHFFFAOYSA-N","OH_k298":3.3e-13,"OH_uncert":0.25,"OH_A":2.25e-12,"OH_B":576,"OH_t_low":230,"OH_t_high":300,"Cl_k298":8.79e-12,"Cl_uncert":0.28,"Cl_A":3.17e-11,"Cl_B":382.8197,"Cl_t_low":221,"Cl_t_high":527}
{"cmpd_name":"2,2-dichloroacetaldehyde","cmpd_mwt":112.94,"cmpd_formula":"C2H2OCl2","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"O=CC(Cl)Cl","cmpd_inchi":"InChI=1S/C2H2Cl2O/c3-2(4)1-5/h1-2H","cmpd_inchikey":"NWQWQKUXRJYXFH-UHFFFAOYSA-N","OH_k298":2.4e-12,"OH_uncert":0.2,"Cl_k298":1.31e-11,"Cl_uncert":0.2}
{"cmpd_name":"trifluoromethyl formate","cmpd_mwt":114.02,"cmpd_formula":"C2HO2F3","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"O=COC(F)(F)F","cmpd_inchi":"InChI=1S/C2HF3O2/c3-2(4,5)7-1-6/h1H","cmpd_inchikey":"XZHNVYDCJNNJEQ-UHFFFAOYSA-N","OH_k298":1.63e-14,"OH_uncert":0.25,"OH_A":1.17e-12,"OH_B":1274,"OH_t_low":242,"OH_t_high":328,"Cl_k298":9.8e-15,"Cl_uncert":0.26}
{"cmpd_name":"trifluoroacetic acid","cmpd_mwt":114.02,"cmpd_formula":"C2HO2F3","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"OC(=O)C(F)(F)F","cmpd_inchi":"InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)","cmpd_inchikey":"DTQVDTLACAAQTR-UHFFFAOYSA-N","OH_k298":1.24e-13,"OH_uncert":0.5,"OH_A":1.24e-13,"OH_B":0,"OH_t_low":283,"OH_t_high":348}
{"cmpd_name":"2-chloro-2,2-difluoroacetaldehyde","cmpd_mwt":114.48,"cmpd_formula":"C2HOF2Cl","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"O=CC(Cl)(F)F","cmpd_inchi":"InChI=1S/C2HClF2O/c3-2(4,5)1-6/h1H","cmpd_inchikey":"PRGCVNDIGVIGBQ-UHFFFAOYSA-N","OH_k298":8.2e-13,"OH_uncert":0.25,"Cl_k298":4.4e-12,"Cl_uncert":0.3}
{"cmpd_name":"2,2,2-trifluoroethane-1,1-diol","cmpd_mwt":116.04,"cmpd_formula":"C2H3O2F3","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"OC(C(F)(F)F)O","cmpd_inchi":"InChI=1S/C2H3F3O2/c3-2(4,5)1(6)7/h1,6-7H","cmpd_inchikey":"VGJWVEYTYIBXIA-UHFFFAOYSA-N","OH_k298":1.2e-13,"OH_uncert":0.3,"Cl_k298":5.8e-13,"Cl_uncert":0.34}
{"cmpd_name":"1-chloro-1,2,2-trifluoroethene","cmpd_mwt":116.47,"cmpd_formula":"C2F3Cl","cmpd_type":"unsaturated halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"FC(=C(F)F)Cl","cmpd_inchi":"InChI=1S/C2ClF3/c3-1(4)2(5)6","cmpd_inchikey":"UUAGAQFQZIEFAH-UHFFFAOYSA-N","OH_k298":7.4e-12,"OH_uncert":0.2,"OH_A":1.06e-12,"OH_B":-580,"OH_t_low":297,"OH_t_high":364}
{"cmpd_name":"1,1-dichloro-1-fluoroethane","cmpd_mwt":116.95,"cmpd_formula":"C2H3FCl2","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"CC(Cl)(Cl)F","cmpd_inchi":"InChI=1S/C2H3Cl2F/c1-2(3,4)5/h1H3","cmpd_inchikey":"FRCHKSNAZZFGCA-UHFFFAOYSA-N","OH_k298":5.8e-15,"OH_uncert":0.15,"OH_A":8.1e-13,"OH_B":1470,"OH_t_low":220,"OH_t_high":300,"Cl_k298":2.1e-15,"Cl_uncert":0.26,"Cl_A":1.7e-12,"Cl_B":2000,"Cl_t_low":298,"Cl_t_high":376}
{"cmpd_name":"difluoromethoxy(difluoro)methane","cmpd_mwt":118.03,"cmpd_formula":"C2H2OF4","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"FC(OC(F)F)F","cmpd_inchi":"InChI=1S/C2H2F4O/c3-1(4)7-2(5)6/h1-2H","cmpd_inchikey":"IOCGMLSHRBHNCM-UHFFFAOYSA-N","OH_k298":2.4e-15,"OH_uncert":0.1,"OH_A":1.1e-12,"OH_B":1830,"OH_t_low":251,"OH_t_high":314,"Cl_k298":5.91e-16,"Cl_uncert":0.3}
{"cmpd_name":"2-chloro-1,1,1-trifluoroethane","cmpd_mwt":118.49,"cmpd_formula":"C2H2F3Cl","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"ClCC(F)(F)F","cmpd_inchi":"InChI=1S/C2H2ClF3/c3-1-2(4,5)6/h1H2","cmpd_inchikey":"CYXIKYKBLDZZNW-UHFFFAOYSA-N","OH_k298":1.4e-14,"OH_u_fac":1.8,"OH_A":4.9e-13,"OH_B":1065,"OH_t_low":260,"OH_t_high":380,"Cl_k298":6.5e-15,"Cl_uncert":0.18,"Cl_A":1.83e-12,"Cl_B":1680,"Cl_t_low":296,"Cl_t_high":500}
{"cmpd_name":"pentafluoroethane","cmpd_mwt":120.02,"cmpd_formula":"C2HF5","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"FC(C(F)(F)F)F","cmpd_inchi":"InChI=1S/C2HF5/c3-1(4)2(5,6)7/h1H","cmpd_inchikey":"GTLACDSXYULKMZ-UHFFFAOYSA-N","OH_k298":1.9e-15,"OH_uncert":0.2,"OH_A":4.4e-13,"OH_B":1630,"OH_t_low":220,"OH_t_high":300,"Cl_k298":2.6e-16,"Cl_u_fac":1.6}
{"cmpd_name":"peroxyacetyl nitrate","cmpd_mwt":121.05,"cmpd_formula":"C2H3NO5","cmpd_type":"PAN compound","cmpd_smiles":"[O-][N+](=O)OOC(=O)C","cmpd_inchi":"InChI=1S/C2H3NO5/c1-2(4)7-8-3(5)6/h1H3","cmpd_inchikey":"VGQXTTSVLMQFHM-UHFFFAOYSA-N","OH_k298":3e-14}
{"cmpd_name":"2,2-dichloro-2-fluoroacetaldehyde","cmpd_mwt":130.93,"cmpd_formula":"C2HOFCl2","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"O=CC(Cl)(Cl)F","cmpd_inchi":"InChI=1S/C2HCl2FO/c3-2(4,5)1-6/h1H","cmpd_inchikey":"LAVNLOJEYZYMFK-UHFFFAOYSA-N","OH_k298":1.2e-12,"OH_uncert":0.25,"Cl_k298":5.9e-11,"Cl_uncert":0.31}
{"cmpd_name":"trichloroethene","cmpd_mwt":131.39,"cmpd_formula":"C2HCl3","cmpd_type":"unsaturated halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"ClC=C(Cl)Cl","cmpd_inchi":"InChI=1S/C2HCl3/c3-1-2(4)5/h1H","cmpd_inchikey":"XSTXAVWGXDQKEL-UHFFFAOYSA-N","OH_k298":2e-12,"OH_uncert":0.26,"OH_A":3e-13,"OH_B":-565,"OH_t_low":230,"OH_t_high":300,"O3_A":1.6e-10,"O3_B":7842,"O3_t_low":334,"O3_t_high":388,"NO3_k298":3.7e-16,"NO3_uncert":0.49,"NO3_A":8.1e-13,"NO3_B":2295,"NO3_t_low":278,"NO3_t_high":367,"Cl_k298":7.7e-11,"Cl_uncert":0.25,"Cl_A":4.6e-12,"Cl_B":-846,"Cl_t_low":298,"Cl_t_high":348}
{"cmpd_name":"1,1,1-trichloroethane","cmpd_mwt":133.4,"cmpd_formula":"C2H3Cl3","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"CC(Cl)(Cl)Cl","cmpd_inchi":"InChI=1S/C2H3Cl3/c1-2(3,4)5/h1H3","cmpd_inchikey":"UOCLXMDMGBRAIB-UHFFFAOYSA-N","OH_k298":9.5e-15,"OH_uncert":0.15,"OH_A":1.2e-12,"OH_B":1440,"OH_t_low":240,"OH_t_high":300,"Cl_k298":9e-15,"Cl_uncert":0.2,"Cl_A":1.09e-12,"Cl_B":1430,"Cl_t_low":250,"Cl_t_high":430}
{"cmpd_name":"1,1,2-trichloroethane","cmpd_mwt":133.4,"cmpd_formula":"C2H3Cl3","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"ClCC(Cl)Cl","cmpd_inchi":"InChI=1S/C2H3Cl3/c3-1-2(4)5/h2H,1H2","cmpd_inchikey":"UBOXGVDOUJQMTN-UHFFFAOYSA-N","OH_k298":1.9e-13,"OH_uncert":0.3,"OH_A":3.55e-12,"OH_B":868,"OH_t_low":277,"OH_t_high":850,"Cl_k298":8.66e-14,"Cl_A":1.32e-11,"Cl_B":1498,"Cl_t_low":273,"Cl_t_high":368}
{"cmpd_name":"1,2-dichloro-1,1-difluoroethane","cmpd_mwt":134.94,"cmpd_formula":"C2H2F2Cl2","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"ClCC(Cl)(F)F","cmpd_inchi":"InChI=1S/C2H2Cl2F2/c3-1-2(4,5)6/h1H2","cmpd_inchikey":"SKDFWEPBABSFMG-UHFFFAOYSA-N","OH_k298":1.7e-14,"OH_uncert":0.25,"OH_A":3.5e-12,"OH_B":1585,"OH_t_low":250,"OH_t_high":350}
{"cmpd_name":"1,1-dichloro-1,2-difluoroethane","cmpd_mwt":134.94,"cmpd_formula":"C2H2F2Cl2","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"FCC(Cl)(Cl)F","cmpd_inchi":"InChI=1S/C2H2Cl2F2/c3-2(4,6)1-5/h1H2","cmpd_inchikey":"OIQOUHIUUREZOM-UHFFFAOYSA-N","OH_k298":1.23e-14,"OH_uncert":0.15,"OH_A":8.2e-13,"OH_B":1250,"OH_t_low":298,"OH_t_high":370}
{"cmpd_name":"difluoromethoxy(trifluoro)methane","cmpd_mwt":136.02,"cmpd_formula":"C2HOF5","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"FC(OC(F)(F)F)F","cmpd_inchi":"InChI=1S/C2HF5O/c3-1(4)8-2(5,6)7/h1H","cmpd_inchikey":"ACYQYBAHTSKBLM-UHFFFAOYSA-N","OH_k298":4.9e-16,"OH_uncert":0.2,"OH_A":4.6e-13,"OH_B":2040,"OH_t_low":298,"OH_t_high":393,"Cl_k298":1.9e-17,"Cl_uncert":0.21}
{"cmpd_name":"2-chloro-1,1,1,2-tetrafluoroethane","cmpd_mwt":136.48,"cmpd_formula":"C2HF4Cl","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"FC(C(F)(F)F)Cl","cmpd_inchi":"InChI=1S/C2HClF4/c3-1(4)2(5,6)7/h1H","cmpd_inchikey":"BOUGCJDAQLKBQH-UHFFFAOYSA-N","OH_k298":8.7e-15,"OH_u_fac":1.6,"OH_A":3.5e-13,"OH_B":1105,"OH_t_low":210,"OH_t_high":300,"Cl_k298":2.7e-15,"Cl_uncert":0.26,"Cl_A":1.1e-12,"Cl_B":1800,"Cl_t_low":270,"Cl_t_high":380}
{"cmpd_name":"hexafluoroethane","cmpd_mwt":138.01,"cmpd_formula":"C2F6","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"FC(C(F)(F)F)(F)F","cmpd_inchi":"InChI=1S/C2F6/c3-1(4,5)2(6,7)8","cmpd_inchikey":"WMIYKQLTONQJES-UHFFFAOYSA-N"}
{"cmpd_name":"2-bromo-1,1-difluoroethene","cmpd_mwt":142.93,"cmpd_formula":"C2HF2Br","cmpd_type":"unsaturated halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"BrC=C(F)F","cmpd_inchi":"InChI=1S/C2HBrF2/c3-1-2(4)5/h1H","cmpd_inchikey":"QZGNGBWAMYFUST-UHFFFAOYSA-N","OH_k298":4.5e-12,"OH_uncert":0.1,"OH_A":1.3e-12,"OH_B":-370,"OH_t_low":250,"OH_t_high":370}
{"cmpd_name":"2,2,2-trichloroacetaldehyde","cmpd_mwt":147.39,"cmpd_formula":"C2HOCl3","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"O=CC(Cl)(Cl)Cl","cmpd_inchi":"InChI=1S/C2HCl3O/c3-2(4,5)1-6/h1H","cmpd_inchikey":"HFFLGKNGCAIQMO-UHFFFAOYSA-N","OH_k298":8e-13,"OH_uncert":0.25,"OH_A":1.8e-12,"OH_B":240,"OH_t_low":230,"OH_t_high":420,"Cl_k298":6.4e-12,"Cl_uncert":0.25}
{"cmpd_name":"2,2,2-trichloroethanol","cmpd_mwt":149.4,"cmpd_formula":"C2H3OCl3","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"OCC(Cl)(Cl)Cl","cmpd_inchi":"InChI=1S/C2H3Cl3O/c3-2(4,5)1-6/h6H,1H2","cmpd_inchikey":"KPWDGTGXUYRARH-UHFFFAOYSA-N","OH_k298":2.5e-13,"OH_uncert":0.3,"Cl_k298":3e-12,"Cl_uncert":0.33}
{"cmpd_name":"1,2-dichloro-1,1,2-trifluoroethane","cmpd_mwt":152.93,"cmpd_formula":"C2HF3Cl2","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"FC(C(Cl)(F)F)Cl","cmpd_inchi":"InChI=1S/C2HCl2F3/c3-1(5)2(4,6)7/h1H","cmpd_inchikey":"YMRMDGSNYHCUCL-UHFFFAOYSA-N","OH_k298":1.2e-14,"OH_u_fac":2,"OH_A":8.4e-13,"OH_B":1255,"OH_t_low":298,"OH_t_high":460,"Cl_k298":5.09e-15,"Cl_A":1.4e-11,"Cl_B":2360,"Cl_t_low":263,"Cl_t_high":313}
{"cmpd_name":"2,2-dichloro-1,1,1-trifluoroethane","cmpd_mwt":152.93,"cmpd_formula":"C2HF3Cl2","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"ClC(C(F)(F)F)Cl","cmpd_inchi":"InChI=1S/C2HCl2F3/c3-1(4)2(5,6)7/h1H","cmpd_inchikey":"OHMHBGPWCHTMQE-UHFFFAOYSA-N","OH_k298":3.6e-14,"OH_uncert":0.2,"OH_A":6.6e-13,"OH_B":870,"OH_t_low":210,"OH_t_high":300,"Cl_k298":1.28e-14,"Cl_uncert":0.26,"Cl_A":4.4e-12,"Cl_B":1740,"Cl_t_low":270,"Cl_t_high":380}
{"cmpd_name":"1-chloro-1,1,2,2,2-pentafluoroethane","cmpd_mwt":154.47,"cmpd_formula":"C2F5Cl","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"FC(C(F)(F)F)(Cl)F","cmpd_inchi":"InChI=1S/C2ClF5/c3-1(4,5)2(6,7)8","cmpd_inchikey":"RFCAUADVODFSLZ-UHFFFAOYSA-N"}
{"cmpd_name":"iodoethane","cmpd_mwt":155.97,"cmpd_formula":"C2H5I","cmpd_type":"haloalkane (separated)","cmpd_smiles":"CCI","cmpd_inchi":"InChI=1S/C2H5I/c1-2-3/h2H2,1H3","cmpd_inchikey":"HVTICUPFWKNHNG-UHFFFAOYSA-N","OH_k298":3.4e-13,"OH_uncert":0.25,"OH_A":5.7e-12,"OH_B":840,"OH_t_low":297,"OH_t_high":372,"NO3_k298":2.4e-13,"NO3_uncert":0.17,"Cl_k298":1.97e-11,"Cl_uncert":0.38,"Cl_A":6.65e-11,"Cl_B":363,"Cl_t_low":370,"Cl_t_high":450}
{"cmpd_name":"1-bromo-1,2,2-trifluoroethene","cmpd_mwt":160.92,"cmpd_formula":"C2F3Br","cmpd_type":"unsaturated halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"FC(=C(F)F)Br","cmpd_inchi":"InChI=1S/C2BrF3/c3-1(4)2(5)6","cmpd_inchikey":"AYCANDRGVPTASA-UHFFFAOYSA-N","OH_k298":7.6e-12,"OH_uncert":0.1,"OH_A":2e-12,"OH_B":-400,"OH_t_low":250,"OH_t_high":370}
{"cmpd_name":"2-bromo-1,1,1-trifluoroethane","cmpd_mwt":162.94,"cmpd_formula":"C2H2F3Br","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"BrCC(F)(F)F","cmpd_inchi":"InChI=1S/C2H2BrF3/c3-1-2(4,5)6/h1H2","cmpd_inchikey":"TZNJHEHAYZJBHR-UHFFFAOYSA-N","OH_k298":1.6e-14,"OH_uncert":0.25,"OH_A":1.4e-12,"OH_B":1340,"OH_t_low":280,"OH_t_high":460}
{"cmpd_name":"tetrachloroethene","cmpd_mwt":165.83,"cmpd_formula":"C2Cl4","cmpd_type":"unsaturated halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"ClC(=C(Cl)Cl)Cl","cmpd_inchi":"InChI=1S/C2Cl4/c3-1(4)2(5)6","cmpd_inchikey":"CYTYCFOTNPOANT-UHFFFAOYSA-N","OH_k298":1.6e-13,"OH_uncert":0.26,"OH_A":3.5e-12,"OH_B":920,"OH_t_low":290,"OH_t_high":420,"O3_A":0.0006,"O3_B":14059.84307,"O3_t_low":369,"O3_t_high":409,"Cl_k298":6.6e-11,"Cl_uncert":0.15}
{"cmpd_name":"1,1,2,2-tetrachloroethane","cmpd_mwt":167.85,"cmpd_formula":"C2H2Cl4","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"ClC(C(Cl)Cl)Cl","cmpd_inchi":"InChI=1S/C2H2Cl4/c3-1(4)2(5)6/h1-2H","cmpd_inchikey":"QPFMBZIOSGYJDE-UHFFFAOYSA-N","Cl_k298":1.91e-13}
{"cmpd_name":"1,1,2-trichloro-1,2-difluoroethane","cmpd_mwt":169.39,"cmpd_formula":"C2HF2Cl3","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"FC(C(Cl)(Cl)F)Cl","cmpd_inchi":"InChI=1S/C2HCl3F2/c3-1(6)2(4,5)7/h1H","cmpd_inchikey":"BQNSLJQRJAJITR-UHFFFAOYSA-N","OH_k298":1.6e-14,"OH_uncert":0.25,"OH_A":7.85e-13,"OH_B":1155,"OH_t_low":270,"OH_t_high":340}
{"cmpd_name":"1,2,2-trichloro-1,1-difluoroethane","cmpd_mwt":169.39,"cmpd_formula":"C2HF2Cl3","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"ClC(C(Cl)(F)F)Cl","cmpd_inchi":"InChI=1S/C2HCl3F2/c3-1(4)2(5,6)7/h1H","cmpd_inchikey":"FQAMAOOEZDRHHB-UHFFFAOYSA-N","OH_k298":5.1e-14,"OH_u_fac":1.6,"OH_A":8.1e-13,"OH_B":825,"OH_t_low":270,"OH_t_high":340}
{"cmpd_name":"1,2-dichloro-1,1,2,2-tetrafluoroethane","cmpd_mwt":170.92,"cmpd_formula":"C2F4Cl2","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"FC(C(Cl)(F)F)(Cl)F","cmpd_inchi":"InChI=1S/C2Cl2F4/c3-1(5,6)2(4,7)8","cmpd_inchikey":"DDMOUSALMHHKOS-UHFFFAOYSA-N"}
{"cmpd_name":"2-bromo-1,1,1,2-tetrafluoroethane","cmpd_mwt":180.93,"cmpd_formula":"C2HF4Br","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"FC(C(F)(F)F)Br","cmpd_inchi":"InChI=1S/C2HBrF4/c3-1(4)2(5,6)7/h1H","cmpd_inchikey":"RZXZIZDRFQFCTA-UHFFFAOYSA-N","OH_k298":1.7e-14,"OH_u_fac":1.6,"OH_A":8.1e-13,"OH_B":1155,"OH_t_low":279,"OH_t_high":460}
{"cmpd_name":"1,1,2-trichloro-1,2,2-trifluoroethane","cmpd_mwt":187.38,"cmpd_formula":"C2F3Cl3","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"FC(C(Cl)(F)F)(Cl)Cl","cmpd_inchi":"InChI=1S/C2Cl3F3/c3-1(4,6)2(5,7)8","cmpd_inchikey":"AJDIZQLSFPQPEY-UHFFFAOYSA-N"}
{"cmpd_name":"1,2-dibromoethane","cmpd_mwt":187.86,"cmpd_formula":"C2H4Br2","cmpd_type":"haloalkane (separated)","cmpd_smiles":"BrCCBr","cmpd_inchi":"InChI=1S/C2H4Br2/c3-1-2-4/h1-2H2","cmpd_inchikey":"PAAZPARNPHGIKF-UHFFFAOYSA-N","OH_k298":2.2e-13,"OH_uncert":0.26,"OH_A":7.69e-12,"OH_B":1056,"OH_t_low":290,"OH_t_high":370,"Cl_k298":1.34e-12,"Cl_A":2.51e-12,"Cl_B":184,"Cl_n":2,"Cl_t_low":244,"Cl_t_high":569}
{"cmpd_name":"1-bromo-2-chloro-1,1,2-trifluoroethane","cmpd_mwt":197.38,"cmpd_formula":"C2HF3ClBr","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"FC(C(Br)(F)F)Cl","cmpd_inchi":"InChI=1S/C2HBrClF3/c3-2(6,7)1(4)5/h1H","cmpd_inchikey":"KFTODZKBBUMDQB-UHFFFAOYSA-N","OH_k298":1.4e-14,"OH_uncert":0.3,"OH_A":8.4e-13,"OH_B":1220,"OH_t_low":315,"OH_t_high":372}
{"cmpd_name":"2-bromo-2-chloro-1,1,1-trifluoroethane","cmpd_mwt":197.38,"cmpd_formula":"C2HF3ClBr","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"ClC(C(F)(F)F)Br","cmpd_inchi":"InChI=1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H","cmpd_inchikey":"BCQZXOMGPXTTIC-UHFFFAOYSA-N","OH_k298":4.6e-14,"OH_u_fac":1.6,"OH_A":1.2e-12,"OH_B":970,"OH_t_low":290,"OH_t_high":460,"Cl_k298":2.01e-14,"Cl_uncert":0.15}
{"cmpd_name":"pentachloroethane","cmpd_mwt":202.29,"cmpd_formula":"C2HCl5","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"ClC(C(Cl)(Cl)Cl)Cl","cmpd_inchi":"InChI=1S/C2HCl5/c3-1(4)2(5,6)7/h1H","cmpd_inchikey":"BNIXVQGCZULYKV-UHFFFAOYSA-N","Cl_k298":5.2e-14}
{"cmpd_name":"1,1,2,2-tetrachloro-1,2-difluoroethane","cmpd_mwt":203.83,"cmpd_formula":"C2F2Cl4","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"FC(C(Cl)(Cl)F)(Cl)Cl","cmpd_inchi":"InChI=1S/C2Cl4F2/c3-1(4,7)2(5,6)8","cmpd_inchikey":"UGCSPKPEHQEOSR-UHFFFAOYSA-N"}
{"cmpd_name":"1,2-dibromo-1,1,2,2-tetrafluoroethane","cmpd_mwt":259.82,"cmpd_formula":"C2F4Br2","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"FC(C(Br)(F)F)(Br)F","cmpd_inchi":"InChI=1S/C2Br2F4/c3-1(5,6)2(4,7)8","cmpd_inchikey":"KVBKAPANDHPRDG-UHFFFAOYSA-N"}
{"cmpd_name":"allene","cmpd_mwt":40.06,"cmpd_formula":"C3H4","cmpd_type":"allene","cmpd_smiles":"C=C=C","cmpd_inchi":"InChI=1S/C3H4/c1-3-2/h1-2H2","cmpd_inchikey":"IYABWNGZIDDRAK-UHFFFAOYSA-N","OH_k298":9.82e-12,"OH_uncert":0.2,"OH_A":7.66e-12,"OH_B":-74,"OH_t_low":295,"OH_t_high":500,"O3_k298":1.85e-19,"O3_uncert":0.4,"O3_A":1.54e-15,"O3_B":2690,"O3_t_low":231,"O3_t_high":298,"Cl_k298":4.38e-10,"Cl_uncert":0.1}
{"cmpd_name":"propyne","cmpd_mwt":40.06,"cmpd_formula":"C3H4","cmpd_type":"alkyne","cmpd_smiles":"CC#C","cmpd_inchi":"InChI=1S/C3H4/c1-3-2/h1H,2H3","cmpd_inchikey":"MWWATHDPGQKSAR-UHFFFAOYSA-N","OH_k298":5.4e-12,"OH_uncert":0.2,"O3_k298":1.43e-20,"NO3_k298":2.1e-16,"NO3_u_fac":1.5,"NO3_A":1.25e-11,"NO3_B":3284,"NO3_t_low":295,"NO3_t_high":473}
{"cmpd_name":"cyclopropane","cmpd_mwt":42.08,"cmpd_formula":"C3H6","cmpd_type":"cyclic alkane","cmpd_smiles":"C1CC1","cmpd_inchi":"InChI=1S/C3H6/c1-2-3-1/h1-3H2","cmpd_inchikey":"LVZWSLJZHVFIQJ-UHFFFAOYSA-N","OH_k298":7.6e-14,"OH_uncert":0.3,"OH_A":6e-12,"OH_B":1300,"OH_t_low":250,"OH_t_high":492,"Cl_k298":1.4e-13,"Cl_uncert":0.29,"Cl_A":1.4e-10,"Cl_B":2074,"Cl_t_low":300,"Cl_t_high":450}
{"cmpd_name":"propene","cmpd_mwt":42.08,"cmpd_formula":"C3H6","cmpd_type":"terminal monoalkene","cmpd_smiles":"CC=C","cmpd_inchi":"InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3","cmpd_inchikey":"QQONPFPTGQHPMA-UHFFFAOYSA-N","OH_k298":2.44e-11,"OH_uncert":0.15,"OH_A":1.2e-11,"OH_B":-210,"OH_n":-0.62,"OH_t_low":165,"OH_t_high":608,"O3_k298":1.05e-17,"O3_u_fac":1.4,"O3_A":5.77e-15,"O3_B":1880,"O3_t_low":230,"O3_t_high":370,"NO3_k298":9.5e-15,"NO3_u_fac":1.6,"NO3_A":4.6e-13,"NO3_B":1155,"NO3_t_low":290,"NO3_t_high":430,"Cl_k298":2.7e-10,"Cl_u_fac":2}
{"cmpd_name":"propane","cmpd_mwt":44.1,"cmpd_formula":"C3H8","cmpd_type":"normal alkane","cmpd_smiles":"CCC","cmpd_inchi":"InChI=1S/C3H8/c1-3-2/h3H2,1-2H3","cmpd_inchikey":"ATUOYWHBWRKTHZ-UHFFFAOYSA-N","OH_k298":1.11e-12,"OH_uncert":0.1,"OH_A":2e-12,"OH_B":172,"OH_n":1.76,"OH_t_low":190,"OH_t_high":1294,"NO3_k298":9.2e-18,"NO3_uncert":0.3,"Cl_k298":1.4e-10,"Cl_uncert":0.15,"Cl_A":1.4e-10,"Cl_B":0,"Cl_t_low":200,"Cl_t_high":700}
{"cmpd_name":"acrolein","cmpd_mwt":56.06,"cmpd_formula":"C3H4O","cmpd_type":"unsaturated aldehyde","cmpd_smiles":"C=CC=O","cmpd_inchi":"InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2","cmpd_inchikey":"HGINCPLSRVDWNT-UHFFFAOYSA-N","OH_k298":2.17e-11,"OH_uncert":0.2,"OH_A":7.1e-12,"OH_B":-333,"OH_t_low":243,"OH_t_high":373,"O3_k298":2.8e-19,"O3_uncert":0.15,"NO3_k298":1.1e-15,"NO3_uncert":0.36,"Cl_k298":2.23e-10,"Cl_uncert":0.15}
{"cmpd_name":"methyl ketene","cmpd_mwt":56.06,"cmpd_formula":"C3H4O","cmpd_type":"ketene","cmpd_smiles":"CC=C=O","cmpd_inchi":"InChI=1S/C3H4O/c1-2-3-4/h2H,1H3","cmpd_inchikey":"UYLUJGRCKKSWHS-UHFFFAOYSA-N","OH_k298":7.2e-11,"OH_uncert":0.5}
{"cmpd_name":"2-propyn-1-ol","cmpd_mwt":56.06,"cmpd_formula":"C3H4O","cmpd_type":"unsaturated alcohol","cmpd_smiles":"OCC#C","cmpd_inchi":"InChI=1S/C3H4O/c1-2-3-4/h1,4H,3H2","cmpd_inchikey":"TVDSBUOJIPERQY-UHFFFAOYSA-N","OH_k298":2.05e-11,"OH_uncert":0.3,"Cl_k298":3.49e-10,"Cl_uncert":0.19}
{"cmpd_name":"oxetane","cmpd_mwt":58.08,"cmpd_formula":"C3H6O","cmpd_type":"ether","cmpd_smiles":"C1CCO1","cmpd_inchi":"InChI=1S/C3H6O/c1-2-4-3-1/h1-3H2","cmpd_inchikey":"AHHWIHXENZJRFG-UHFFFAOYSA-N","OH_k298":1.03e-11,"OH_uncert":0.25}
{"cmpd_name":"acetone","cmpd_mwt":58.08,"cmpd_formula":"C3H6O","cmpd_type":"ketone","cmpd_smiles":"CC(=O)C","cmpd_inchi":"InChI=1S/C3H6O/c1-3(2)4/h1-2H3","cmpd_inchikey":"CSCPPACGZOOCGX-UHFFFAOYSA-N","OH_k298":1.87e-13,"OH_uncert":0.2,"OH_A":1.97e-14,"OH_B":-678,"OH_n":3.88,"OH_t_low":199,"OH_t_high":1355,"Cl_k298":2.1e-12,"Cl_u_fac":1.4,"Cl_A":1.5e-11,"Cl_B":590,"Cl_t_low":215,"Cl_t_high":300}
{"cmpd_name":"methyl oxirane","cmpd_mwt":58.08,"cmpd_formula":"C3H6O","cmpd_type":"ether","cmpd_smiles":"CC1CO1","cmpd_inchi":"InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3","cmpd_inchikey":"GOOHAUXETOMSMM-UHFFFAOYSA-N","OH_k298":4.67e-13,"OH_uncert":0.5,"OH_A":4.67e-13,"OH_B":-4.11585e-10,"OH_t_low":261,"OH_t_high":335,"Cl_k298":3e-11,"Cl_uncert":0.3}
{"cmpd_name":"propanal","cmpd_mwt":58.08,"cmpd_formula":"C3H6O","cmpd_type":"aldehyde","cmpd_smiles":"CCC=O","cmpd_inchi":"InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3","cmpd_inchikey":"NBBJYMSMWIIQGU-UHFFFAOYSA-N","OH_k298":1.99e-11,"OH_uncert":0.15,"OH_A":6.63e-13,"OH_B":-1018,"OH_n":1.99,"OH_t_low":240,"OH_t_high":1288,"NO3_k298":6.3e-15,"NO3_u_fac":1.4,"Cl_k298":1.25e-10,"Cl_uncert":0.2,"Cl_A":2.8e-11,"Cl_B":-453,"Cl_t_low":265,"Cl_t_high":381}
{"cmpd_name":"methoxyethene","cmpd_mwt":58.08,"cmpd_formula":"C3H6O","cmpd_type":"unsaturated ether","cmpd_smiles":"COC=C","cmpd_inchi":"InChI=1S/C3H6O/c1-3-4-2/h3H,1H2,2H3","cmpd_inchikey":"XJRBAMWJDBPFIM-UHFFFAOYSA-N","OH_k298":3.4e-11,"OH_uncert":0.3,"OH_A":6.1e-12,"OH_B":-511,"OH_t_low":299,"OH_t_high":427,"NO3_k298":7.2e-13,"NO3_uncert":0.4}
{"cmpd_name":"2-propen-1-ol","cmpd_mwt":58.08,"cmpd_formula":"C3H6O","cmpd_type":"unsaturated alcohol","cmpd_smiles":"OCC=C","cmpd_inchi":"InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2","cmpd_inchikey":"XXROGKLTLUQVRX-UHFFFAOYSA-N","OH_k298":5e-11,"OH_uncert":0.16,"OH_A":5.7e-12,"OH_B":-650,"OH_t_low":231,"OH_t_high":373,"O3_k298":1.6e-17,"O3_uncert":0.19,"NO3_k298":1.3e-14,"NO3_uncert":0.31,"NO3_A":4.8e-14,"NO3_B":378,"NO3_t_low":273,"NO3_t_high":363,"Cl_k298":2.85e-10,"Cl_uncert":0.3}
{"cmpd_name":"3-fluoropropene","cmpd_mwt":60.07,"cmpd_formula":"C3H5F","cmpd_type":"unsaturated halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"FCC=C","cmpd_inchi":"InChI=1S/C3H5F/c1-2-3-4/h2H,1,3H2","cmpd_inchikey":"QCMKXHXKNIOBBC-UHFFFAOYSA-N","OH_k298":1.44e-11,"OH_uncert":0.16,"OH_A":4.36e-12,"OH_B":-355.04422,"OH_t_low":250,"OH_t_high":430,"NO3_k298":3.9e-15,"NO3_A":7.17e-12,"NO3_B":2248,"NO3_t_low":296,"NO3_t_high":430,"Cl_k298":4.92e-11}
{"cmpd_name":"2-propanol","cmpd_mwt":60.1,"cmpd_formula":"C3H8O","cmpd_type":"alcohol or glycol","cmpd_smiles":"CC(O)C","cmpd_inchi":"InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3","cmpd_inchikey":"KFZMGEQAYNKOFK-UHFFFAOYSA-N","OH_k298":5.24e-12,"OH_uncert":0.1,"OH_A":7.21e-13,"OH_B":-594,"OH_n":1.41,"OH_t_low":220,"OH_t_high":587,"NO3_k298":1.4e-15,"NO3_u_fac":2,"Cl_k298":8.7e-11,"Cl_uncert":0.26}
{"cmpd_name":"1-propanol","cmpd_mwt":60.1,"cmpd_formula":"C3H8O","cmpd_type":"alcohol or glycol","cmpd_smiles":"CCCO","cmpd_inchi":"InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3","cmpd_inchikey":"BDERNNFJNOPAEC-UHFFFAOYSA-N","OH_k298":5.86e-12,"OH_uncert":0.1,"OH_A":9.98e-13,"OH_B":-531,"OH_n":1.86,"OH_t_low":237,"OH_t_high":753,"Cl_k298":1.6e-10,"Cl_u_fac":1.4,"Cl_A":2.7e-11,"Cl_B":-525,"Cl_t_low":270,"Cl_t_high":350}
{"cmpd_name":"methoxyethane","cmpd_mwt":60.1,"cmpd_formula":"C3H8O","cmpd_type":"ether","cmpd_smiles":"COCC","cmpd_inchi":"InChI=1S/C3H8O/c1-3-4-2/h3H2,1-2H3","cmpd_inchikey":"XOBKSJJDNFUZPF-UHFFFAOYSA-N","OH_k298":6.56e-12,"OH_uncert":0.25,"OH_A":1.7e-13,"OH_B":-1095,"OH_n":3.26,"OH_t_low":276,"OH_t_high":753,"NO3_k298":7.81e-16,"NO3_uncert":0.5,"Cl_k298":2.92e-10,"Cl_uncert":0.4,"Cl_A":2.92e-10,"Cl_B":0,"Cl_t_low":274,"Cl_t_high":345}
{"cmpd_name":"2-fluoropropane","cmpd_mwt":62.09,"cmpd_formula":"C3H7F","cmpd_type":"haloalkane (separated)","cmpd_smiles":"CC(F)C","cmpd_inchi":"InChI=1S/C3H7F/c1-3(2)4/h3H,1-2H3","cmpd_inchikey":"PRNZBCYBKGCOFI-UHFFFAOYSA-N","OH_k298":5.8e-13,"OH_uncert":0.21,"OH_A":3e-12,"OH_B":480,"OH_t_low":288,"OH_t_high":394}
{"cmpd_name":"methylglyoxal","cmpd_mwt":72.06,"cmpd_formula":"C3H4O2","cmpd_type":"alpha-dicarbonyl","cmpd_smiles":"O=CC(=O)C","cmpd_inchi":"InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3","cmpd_inchikey":"AIJULSRZWUXGPQ-UHFFFAOYSA-N","OH_k298":1.19e-11,"OH_uncert":0.2,"OH_A":2.27e-13,"OH_B":-1183,"OH_n":2,"OH_t_low":211,"OH_t_high":500,"NO3_k298":5e-16,"NO3_u_fac":2,"Cl_k298":5e-11,"Cl_uncert":0.4}
{"cmpd_name":"glycidaldehyde","cmpd_mwt":72.06,"cmpd_formula":"C3H4O2","cmpd_type":"saturated mixed oxygenate","cmpd_smiles":"C1OC1C=O","cmpd_inchi":"InChI=1S/C3H4O2/c4-1-3-2-5-3/h1,3H,2H2","cmpd_inchikey":"IWYRWIUNAVNFPE-UHFFFAOYSA-N","OH_k298":1.6e-11,"OH_uncert":0.4}
{"cmpd_name":"acrylic acid","cmpd_mwt":72.06,"cmpd_formula":"C3H4O2","cmpd_type":"unsaturated non-aromatic oxygenate","cmpd_smiles":"OC(=O)C=C","cmpd_inchi":"InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)","cmpd_inchikey":"NIXOWILDQLNWCW-UHFFFAOYSA-N","OH_k298":1.7e-11,"O3_k298":7.05e-19,"O3_uncert":0.15,"Cl_k298":3.7e-10,"Cl_uncert":0.2}
{"cmpd_name":"N,N-dimethylformamide","cmpd_mwt":73.09,"cmpd_formula":"C3H7NO","cmpd_type":"amine","cmpd_smiles":"O=CN(C)C","cmpd_inchi":"InChI=1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3","cmpd_inchikey":"ZMXDDKWLCZADIW-UHFFFAOYSA-N","OH_k298":1.13e-11,"OH_uncert":0.35,"OH_A":7.83e-13,"OH_B":-794,"OH_t_low":260,"OH_t_high":295,"NO3_k298":4.8e-14,"NO3_uncert":0.3,"NO3_A":8.8e-12,"NO3_B":1553,"NO3_t_low":273,"NO3_t_high":353,"Cl_k298":1.7e-10,"Cl_uncert":0.29}
{"cmpd_name":"N-methylacetamide","cmpd_mwt":73.09,"cmpd_formula":"C3H7NO","cmpd_type":"amine","cmpd_smiles":"CNC(=O)C","cmpd_inchi":"InChI=1S/C3H7NO/c1-3(5)4-2/h1-2H3,(H,4,5)","cmpd_inchikey":"OHLUUHNLEMFGTQ-UHFFFAOYSA-N","OH_k298":5.29e-12,"OH_uncert":0.15,"OH_A":1.02e-12,"OH_B":-490,"OH_t_low":300,"OH_t_high":384,"Cl_k298":9e-11,"Cl_uncert":0.25}
{"cmpd_name":"1,3-dioxolane","cmpd_mwt":74.08,"cmpd_formula":"C3H6O2","cmpd_type":"ether","cmpd_smiles":"C1OCCO1","cmpd_inchi":"InChI=1S/C3H6O2/c1-2-5-3-4-1/h1-3H2","cmpd_inchikey":"WNXJIVFYUVYPPR-UHFFFAOYSA-N","OH_k298":1e-11,"OH_uncert":0.4,"Cl_k298":1.65e-10,"Cl_uncert":0.15}
{"cmpd_name":"hydroxyacetone","cmpd_mwt":74.08,"cmpd_formula":"C3H6O2","cmpd_type":"alcohol ketone","cmpd_smiles":"CC(=O)CO","cmpd_inchi":"InChI=1S/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3","cmpd_inchikey":"XLSMFKSTNGKWQX-UHFFFAOYSA-N","OH_k298":5.87e-12,"OH_uncert":0.3,"OH_A":1.44e-13,"OH_B":-1110,"OH_n":2.63,"OH_t_low":230,"OH_t_high":830,"Cl_k298":5.76e-11,"Cl_uncert":0.15,"Cl_A":1.6e-11,"Cl_B":-381.5,"Cl_t_low":281,"Cl_t_high":350}
{"cmpd_name":"2-hydroxypropanal","cmpd_mwt":74.08,"cmpd_formula":"C3H6O2","cmpd_type":"saturated mixed oxygenate","cmpd_smiles":"CC(C=O)O","cmpd_inchi":"InChI=1S/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3","cmpd_inchikey":"BSABBBMNWQWLLU-UHFFFAOYSA-N","OH_k298":1.7e-11,"OH_u_fac":1.6}
{"cmpd_name":"propanoic acid","cmpd_mwt":74.08,"cmpd_formula":"C3H6O2","cmpd_type":"carboxylic acid","cmpd_smiles":"CCC(=O)O","cmpd_inchi":"InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)","cmpd_inchikey":"XBDQKXXYIPTUBI-UHFFFAOYSA-N","OH_k298":1.2e-12,"OH_u_fac":1.6,"OH_A":1.2e-12,"OH_t_low":290,"OH_t_high":450,"Cl_k298":4.7e-12,"Cl_uncert":0.3}
{"cmpd_name":"ethyl formate","cmpd_mwt":74.08,"cmpd_formula":"C3H6O2","cmpd_type":"ester","cmpd_smiles":"CCOC=O","cmpd_inchi":"InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3","cmpd_inchikey":"WBJINCZRORDGAQ-UHFFFAOYSA-N","OH_k298":8.75e-13,"OH_uncert":0.25,"OH_A":8.1e-14,"OH_B":-713,"OH_n":2,"OH_t_low":243,"OH_t_high":372,"Cl_k298":1.02e-11,"Cl_uncert":0.2}
{"cmpd_name":"methyl acetate","cmpd_mwt":74.08,"cmpd_formula":"C3H6O2","cmpd_type":"ester","cmpd_smiles":"COC(=O)C","cmpd_inchi":"InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3","cmpd_inchikey":"KXKVLQRXCPHEJC-UHFFFAOYSA-N","OH_k298":3.35e-13,"OH_uncert":0.2,"OH_A":6.05e-15,"OH_B":-1205,"OH_n":4.47,"OH_t_low":240,"OH_t_high":1371,"Cl_k298":2.6e-12,"Cl_uncert":0.2,"Cl_A":8.66e-12,"Cl_B":359,"Cl_t_low":265,"Cl_t_high":383}
{"cmpd_name":"3-hydroxypropanal","cmpd_mwt":74.08,"cmpd_formula":"C3H6O2","cmpd_type":"saturated mixed oxygenate","cmpd_smiles":"OCCC=O","cmpd_inchi":"InChI=1S/C3H6O2/c4-2-1-3-5/h2,5H,1,3H2","cmpd_inchikey":"AKXKFZDCRYJKTF-UHFFFAOYSA-N","OH_k298":1.99e-11,"OH_uncert":0.4}
{"cmpd_name":"1-fluoroacetone","cmpd_mwt":76.07,"cmpd_formula":"C3H5OF","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"CC(=O)CF","cmpd_inchi":"InChI=1S/C3H5FO/c1-3(5)2-4/h2H2,1H3","cmpd_inchikey":"MSWVMWGCNZQPIA-UHFFFAOYSA-N","OH_k298":2.15e-13,"OH_uncert":0.25,"Cl_k298":8.3e-13,"Cl_uncert":0.25}
{"cmpd_name":"1,2-propanediol","cmpd_mwt":76.09,"cmpd_formula":"C3H8O2","cmpd_type":"alcohol or glycol","cmpd_smiles":"OCC(O)C","cmpd_inchi":"InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3","cmpd_inchikey":"DNIAPMSPPWPWGF-UHFFFAOYSA-N","OH_k298":2.1e-11,"OH_u_fac":1.6}
{"cmpd_name":"2-methoxyethanol","cmpd_mwt":76.09,"cmpd_formula":"C3H8O2","cmpd_type":"alcohol or glycol ether","cmpd_smiles":"COCCO","cmpd_inchi":"InChI=1S/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3","cmpd_inchikey":"XNWFRZJHXBZDAG-UHFFFAOYSA-N","OH_k298":1.2e-11,"OH_uncert":0.17,"OH_A":5.4e-13,"OH_B":-938,"OH_n":2,"OH_t_low":240,"OH_t_high":440}
{"cmpd_name":"dimethoxymethane","cmpd_mwt":76.09,"cmpd_formula":"C3H8O2","cmpd_type":"ether","cmpd_smiles":"COCOC","cmpd_inchi":"InChI=1S/C3H8O2/c1-4-3-5-2/h3H2,1-2H3","cmpd_inchikey":"NKDDWNXOKDWJAK-UHFFFAOYSA-N","OH_k298":4.54e-12,"OH_uncert":0.15,"OH_A":2.74e-14,"OH_B":-1532,"OH_n":4.62,"OH_t_low":231,"OH_t_high":617,"Cl_k298":1.4e-10,"Cl_uncert":0.29}
{"cmpd_name":"2-chloro-1-propene","cmpd_mwt":76.52,"cmpd_formula":"C3H5Cl","cmpd_type":"unsaturated halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"CC(=C)Cl","cmpd_inchi":"InChI=1S/C3H5Cl/c1-3(2)4/h1H2,2H3","cmpd_inchikey":"PNLQPWWBHXMFCA-UHFFFAOYSA-N","O3_k298":1.11e-19,"O3_uncert":0.3,"O3_A":1.7e-14,"O3_B":3548,"O3_t_low":294,"O3_t_high":393}
{"cmpd_name":"3-chloro-1-propene","cmpd_mwt":76.52,"cmpd_formula":"C3H5Cl","cmpd_type":"unsaturated halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"ClCC=C","cmpd_inchi":"InChI=1S/C3H5Cl/c1-2-3-4/h2H,1,3H2","cmpd_inchikey":"OSDWBNJEKMUWAV-UHFFFAOYSA-N","OH_k298":1.69e-11,"OH_A":2.82e-12,"OH_B":-540,"OH_t_low":253,"OH_t_high":371,"O3_k298":1.79e-18,"O3_uncert":0.39,"O3_A":1e-15,"O3_B":1885,"O3_t_low":278,"O3_t_high":353,"NO3_k298":5.52e-16,"NO3_uncert":0.15,"Cl_k298":1.7e-10}
{"cmpd_name":"2-chloropropane","cmpd_mwt":78.54,"cmpd_formula":"C3H7Cl","cmpd_type":"haloalkane (separated)","cmpd_smiles":"CC(Cl)C","cmpd_inchi":"InChI=1S/C3H7Cl/c1-3(2)4/h3H,1-2H3","cmpd_inchikey":"ULYZAYCEDJDHCC-UHFFFAOYSA-N","OH_k298":6.9e-13,"OH_uncert":0.15,"OH_A":2.35e-12,"OH_B":365,"OH_t_low":295,"OH_t_high":353,"Cl_k298":1.97e-11,"Cl_uncert":0.1,"Cl_A":3.52e-11,"Cl_B":184,"Cl_t_low":298,"Cl_t_high":529}
{"cmpd_name":"1-chloropropane","cmpd_mwt":78.54,"cmpd_formula":"C3H7Cl","cmpd_type":"haloalkane (separated)","cmpd_smiles":"CCCCl","cmpd_inchi":"InChI=1S/C3H7Cl/c1-2-3-4/h2-3H2,1H3","cmpd_inchikey":"SNMVRZFUUCLYTO-UHFFFAOYSA-N","OH_k298":9.8e-13,"OH_uncert":0.15,"OH_A":5.8e-12,"OH_B":530,"OH_t_low":295,"OH_t_high":353,"Cl_k298":4.99e-11,"Cl_uncert":0.15,"Cl_A":6.73e-12,"Cl_B":-597,"Cl_n":1.81,"Cl_t_low":298,"Cl_t_high":550}
{"cmpd_name":"3-nitropropene","cmpd_mwt":87.08,"cmpd_formula":"C3H5NO2","cmpd_type":"unsaturated nitro compound","cmpd_smiles":"[O-][N+](=O)CC=C","cmpd_inchi":"InChI=1S/C3H5NO2/c1-2-3-4(5)6/h2H,1,3H2","cmpd_inchikey":"VLISOFDTMSFZPP-UHFFFAOYSA-N","OH_k298":1.22e-11,"OH_uncert":0.3}
{"cmpd_name":"pyruvic acid","cmpd_mwt":88.06,"cmpd_formula":"C3H4O3","cmpd_type":"alcohol ketone","cmpd_smiles":"OC(=O)C(=O)C","cmpd_inchi":"InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)","cmpd_inchikey":"LCTONWCANYUPML-UHFFFAOYSA-N","OH_k298":1.2e-13,"OH_u_fac":1.6,"OH_A":4.9e-14,"OH_B":-280,"OH_t_low":260,"OH_t_high":380}
{"cmpd_name":"2-nitropropane","cmpd_mwt":89.09,"cmpd_formula":"C3H7NO2","cmpd_type":"nitro organic","cmpd_smiles":"CC([N+](=O)[O-])C","cmpd_inchi":"InChI=1S/C3H7NO2/c1-3(2)4(5)6/h3H,1-2H3","cmpd_inchikey":"FGLBSLMDCBOPQK-UHFFFAOYSA-N","OH_k298":2.5e-13,"OH_uncert":0.25,"OH_A":2.2e-12,"OH_B":646,"OH_t_low":240,"OH_t_high":400}
{"cmpd_name":"1-nitropropane","cmpd_mwt":89.09,"cmpd_formula":"C3H7NO2","cmpd_type":"nitro organic","cmpd_smiles":"[O-][N+](=O)CCC","cmpd_inchi":"InChI=1S/C3H7NO2/c1-2-3-4(5)6/h2-3H2,1H3","cmpd_inchikey":"JSZOAYXJRCEYSX-UHFFFAOYSA-N","OH_k298":3.6e-13,"OH_uncert":0.2,"OH_A":3.8e-12,"OH_B":700,"OH_t_low":240,"OH_t_high":400,"Cl_k298":9.9e-12,"Cl_uncert":0.2}
{"cmpd_name":"n-propyl nitrite","cmpd_mwt":89.09,"cmpd_formula":"C3H7NO2","cmpd_type":"nitrite","cmpd_smiles":"CCCON=O","cmpd_inchi":"InChI=1S/C3H7NO2/c1-2-3-6-4-5/h2-3H2,1H3","cmpd_inchikey":"KAOQVXHBVNKNHA-UHFFFAOYSA-N","OH_k298":1.1e-12,"OH_uncert":0.27}
{"cmpd_name":"1,3,5-trioxane","cmpd_mwt":90.08,"cmpd_formula":"C3H6O3","cmpd_type":"ether","cmpd_smiles":"O1COCOC1","cmpd_inchi":"InChI=1S/C3H6O3/c1-4-2-6-3-5-1/h1-3H2","cmpd_inchikey":"BGJSXRVXTHVRSN-UHFFFAOYSA-N","OH_k298":5.4e-12,"OH_uncert":0.15,"OH_A":1.5e-11,"OH_B":302,"OH_t_low":292,"OH_t_high":597,"Cl_k298":1.02e-10,"Cl_uncert":0.15}
{"cmpd_name":"dimethyl carbonate","cmpd_mwt":90.08,"cmpd_formula":"C3H6O3","cmpd_type":"ester","cmpd_smiles":"COC(=O)OC","cmpd_inchi":"InChI=1S/C3H6O3/c1-5-3(4)6-2/h1-2H3","cmpd_inchikey":"IEJIGPNLZYLLBP-UHFFFAOYSA-N","OH_k298":3.26e-13,"OH_uncert":0.25,"OH_A":5.68e-14,"OH_B":-525,"OH_n":2,"OH_t_low":252,"OH_t_high":370,"Cl_k298":2.3e-12,"Cl_uncert":0.26}
{"cmpd_name":"methoxymethyl formate","cmpd_mwt":90.08,"cmpd_formula":"C3H6O3","cmpd_type":"alcohol or glycol ether ester","cmpd_smiles":"COCOC=O","cmpd_inchi":"InChI=1S/C3H6O3/c1-5-3-6-2-4/h2H,3H2,1H3","cmpd_inchikey":"VKWJMTLAAJULGF-UHFFFAOYSA-N","OH_k298":1.7e-12,"OH_uncert":0.3,"OH_A":1.4e-12,"OH_B":-56,"OH_t_low":263,"OH_t_high":372}
{"cmpd_name":"chloroacetone","cmpd_mwt":92.52,"cmpd_formula":"C3H5OCl","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"CC(=O)CCl","cmpd_inchi":"InChI=1S/C3H5ClO/c1-3(5)2-4/h2H2,1H3","cmpd_inchikey":"BULLHNJGPPOUOX-UHFFFAOYSA-N","OH_k298":4.4e-13,"OH_uncert":0.25,"Cl_k298":1.9e-12,"Cl_uncert":0.26}
{"cmpd_name":"1-chloro-2-methoxyethane","cmpd_mwt":94.54,"cmpd_formula":"C3H7OCl","cmpd_type":"saturated halogen-containing oxygenate (halogens separated)","cmpd_smiles":"COCCCl","cmpd_inchi":"InChI=1S/C3H7ClO/c1-5-3-2-4/h2-3H2,1H3","cmpd_inchikey":"XTIGGAHUZJWQMD-UHFFFAOYSA-N","OH_k298":4.75e-12,"OH_uncert":0.23,"Cl_k298":1.3e-10,"Cl_uncert":0.23}
{"cmpd_name":"3,3,3-trifluoropropene","cmpd_mwt":96.05,"cmpd_formula":"C3H3F3","cmpd_type":"unsaturated halogen-containing hydrocarbon (multiple halogens)","cmpd_smiles":"C=CC(F)(F)F","cmpd_inchi":"InChI=1S/C3H3F3/c1-2-3(4,5)6/h2H,1H2","cmpd_inchikey":"FDMFUZHCIRHGRG-UHFFFAOYSA-N","OH_k298":1.39e-12,"OH_uncert":0.15,"OH_A":8.58e-13,"OH_B":-143.75217,"OH_t_low":270,"OH_t_high":330,"O3_k298":3.5e-19,"O3_uncert":0.29,"Cl_k298":9.02e-11,"Cl_uncert":0.15}
{"cmpd_name":"1,1,1-trifluoropropane","cmpd_mwt":98.07,"cmpd_formula":"C3H5F3","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"CCC(F)(F)F","cmpd_inchi":"InChI=1S/C3H5F3/c1-2-3(4,5)6/h2H2,1H3","cmpd_inchikey":"KDWQLICBSFIDRM-UHFFFAOYSA-N","OH_k298":4.9e-14,"OH_uncert":0.25,"OH_A":3.7e-12,"OH_B":1290,"OH_t_low":240,"OH_t_high":370}
{"cmpd_name":"isopropyl nitrate","cmpd_mwt":105.09,"cmpd_formula":"C3H7NO3","cmpd_type":"nitrate","cmpd_smiles":"CC(O[N+](=O)[O-])C","cmpd_inchi":"InChI=1S/C3H7NO3/c1-3(2)7-4(5)6/h3H,1-2H3","cmpd_inchikey":"GAPFWGOSHOCNBM-UHFFFAOYSA-N","OH_k298":2.9e-13,"OH_u_fac":1.6,"OH_A":6.2e-13,"OH_B":230,"OH_t_low":230,"OH_t_high":300,"Cl_k298":3.8e-12,"Cl_u_fac":2}
{"cmpd_name":"n-propyl nitrate","cmpd_mwt":105.09,"cmpd_formula":"C3H7NO3","cmpd_type":"nitrate","cmpd_smiles":"[O-][N+](=O)OCCC","cmpd_inchi":"InChI=1S/C3H7NO3/c1-2-3-7-4(5)6/h2-3H2,1H3","cmpd_inchikey":"JNTOKFNBDFMTIV-UHFFFAOYSA-N","OH_k298":5.8e-13,"OH_uncert":0.3,"OH_A":1.2e-12,"OH_B":168,"OH_t_low":298,"OH_t_high":368,"Cl_k298":2.2e-11,"Cl_u_fac":1.6}
{"cmpd_name":"methyl 2,2-difluoroacetate","cmpd_mwt":110.06,"cmpd_formula":"C3H4O2F2","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"COC(=O)C(F)F","cmpd_inchi":"InChI=1S/C3H4F2O2/c1-7-3(6)2(4)5/h2H,1H3","cmpd_inchikey":"CSSYKHYGURSRAZ-UHFFFAOYSA-N","OH_k298":1.33e-13,"OH_uncert":0.25,"Cl_k298":2.05e-13,"Cl_uncert":0.25,"Cl_A":2.02e-11,"Cl_B":1368,"Cl_t_low":287,"Cl_t_high":313}
{"cmpd_name":"1,1-dichloropropene","cmpd_mwt":110.97,"cmpd_formula":"C3H4Cl2","cmpd_type":"unsaturated halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"CC=C(Cl)Cl","cmpd_inchi":"InChI=1S/C3H4Cl2/c1-2-3(4)5/h2H,1H3","cmpd_inchikey":"ZAIDIVBQUMFXEC-UHFFFAOYSA-N"}
{"cmpd_name":"2,3-dichloropropene","cmpd_mwt":110.97,"cmpd_formula":"C3H4Cl2","cmpd_type":"unsaturated halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"ClCC(=C)Cl","cmpd_inchi":"InChI=1S/C3H4Cl2/c1-3(5)2-4/h1-2H2","cmpd_inchikey":"FALCMQXTWHPRIH-UHFFFAOYSA-N","OH_k298":1.37e-11,"OH_u_fac":1.7,"O3_k298":4.62e-20,"O3_uncert":0.31,"NO3_k298":1.45e-15,"NO3_uncert":0.3,"Cl_k298":1.38e-10,"Cl_uncert":0.2}
{"cmpd_name":"1,1,1-trifluoroacetone","cmpd_mwt":112.05,"cmpd_formula":"C3H3OF3","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"CC(=O)C(F)(F)F","cmpd_inchi":"InChI=1S/C3H3F3O/c1-2(7)3(4,5)6/h1H3","cmpd_inchikey":"FHUDAMLDXFJHJE-UHFFFAOYSA-N","OH_k298":1.1e-14,"OH_u_fac":1.5,"Cl_k298":9.2e-15,"Cl_uncert":0.25}
{"cmpd_name":"3,3,3-trifluoropropanal","cmpd_mwt":112.05,"cmpd_formula":"C3H3OF3","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"O=CCC(F)(F)F","cmpd_inchi":"InChI=1S/C3H3F3O/c4-3(5,6)1-2-7/h2H,1H2","cmpd_inchikey":"UTMIEQASUFFADK-UHFFFAOYSA-N","OH_k298":2.7e-12,"OH_u_fac":1.4,"OH_A":8.34e-12,"OH_B":334,"OH_t_low":263,"OH_t_high":371,"Cl_k298":1.8e-11,"Cl_uncert":0.17}
{"cmpd_name":"1,3-dichloropropane","cmpd_mwt":112.99,"cmpd_formula":"C3H6Cl2","cmpd_type":"haloalkane (separated)","cmpd_smiles":"ClCCCCl","cmpd_inchi":"InChI=1S/C3H6Cl2/c4-2-1-3-5/h1-3H2","cmpd_inchikey":"YHRUOJUYPBUZOS-UHFFFAOYSA-N","Cl_k298":1.1e-11}
{"cmpd_name":"trans 1,3,3,3-tetrafluoropropene","cmpd_mwt":114.04,"cmpd_formula":"C3H2F4","cmpd_type":"unsaturated halogen-containing hydrocarbon (multiple halogens)","cmpd_smiles":"F/C=C/C(F)(F)F","cmpd_inchi":"InChI=1S/C3H2F4/c4-2-1-3(5,6)7/h1-2H/b2-1+","cmpd_inchikey":"CDOOAUSHHFGWSA-OWOJBTEDSA-N","OH_k298":7.02e-13,"OH_uncert":0.15,"OH_A":9.01e-13,"OH_B":74.41913,"OH_t_low":253,"OH_t_high":328,"O3_k298":2.81e-21,"O3_uncert":0.3,"Cl_k298":4.64e-11,"Cl_uncert":0.13}
{"cmpd_name":"2,3,3,3-tetrafluoropropene","cmpd_mwt":114.04,"cmpd_formula":"C3H2F4","cmpd_type":"unsaturated halogen-containing hydrocarbon (multiple halogens)","cmpd_smiles":"FC(=C)C(F)(F)F","cmpd_inchi":"InChI=1S/C3H2F4/c1-2(4)3(5,6)7/h1H2","cmpd_inchikey":"FXRLMCRCYDHQFW-UHFFFAOYSA-N","OH_k298":1.11e-12,"OH_uncert":0.15,"OH_A":1.15e-12,"OH_B":10,"OH_t_low":200,"OH_t_high":300,"O3_k298":2.77e-21,"O3_uncert":0.3,"NO3_k298":2.6e-17,"NO3_uncert":0.3,"Cl_k298":7.37e-11,"Cl_uncert":0.15,"Cl_A":1.15e-11,"Cl_B":-554,"Cl_t_low":300,"Cl_t_high":462}
{"cmpd_name":"trifluoromethoxyethane","cmpd_mwt":114.07,"cmpd_formula":"C3H5OF3","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"CCOC(F)(F)F","cmpd_inchi":"InChI=1S/C3H5F3O/c1-2-7-3(4,5)6/h2H2,1H3","cmpd_inchikey":"ZPVFXWAIPNKSLJ-UHFFFAOYSA-N","OH_k298":1.5e-13,"OH_uncert":0.33,"Cl_k298":2.4e-12,"Cl_u_fac":1.6}
{"cmpd_name":"1,1,1-trifluoro-2-methoxyethane","cmpd_mwt":114.07,"cmpd_formula":"C3H5OF3","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"COCC(F)(F)F","cmpd_inchi":"InChI=1S/C3H5F3O/c1-7-2-3(4,5)6/h2H2,1H3","cmpd_inchikey":"OHLVGBXMHDWRRX-UHFFFAOYSA-N","OH_k298":6.39e-13,"OH_uncert":0.15,"OH_A":3.51e-12,"OH_B":508,"OH_t_low":263,"OH_t_high":353,"NO3_k298":5.3e-18,"NO3_u_fac":2,"Cl_k298":2.1e-11,"Cl_u_fac":1.5}
{"cmpd_name":"3,3,3-trifluoro-1-propanol","cmpd_mwt":114.07,"cmpd_formula":"C3H5OF3","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"OCCC(F)(F)F","cmpd_inchi":"InChI=1S/C3H5F3O/c4-3(5,6)1-2-7/h7H,1-2H2","cmpd_inchikey":"HDBGBTNNPRCVND-UHFFFAOYSA-N","OH_k298":9.6e-13,"OH_uncert":0.15,"OH_A":2.7e-12,"OH_B":305,"OH_t_low":250,"OH_t_high":430,"Cl_k298":1.73e-11,"Cl_uncert":0.2,"Cl_A":6.67e-11,"Cl_B":403,"Cl_t_low":273,"Cl_t_high":363}
{"cmpd_name":"acetonyl nitrate","cmpd_mwt":119.08,"cmpd_formula":"C3H5NO4","cmpd_type":"oxygenate nitrate","cmpd_smiles":"CC(=O)CO[N+](=O)[O-]","cmpd_inchi":"InChI=1S/C3H5NO4/c1-3(5)2-8-4(6)7/h2H2,1H3","cmpd_inchikey":"ISWXYJQANHQYSR-UHFFFAOYSA-N"}
{"cmpd_name":"3-bromo-1-propene","cmpd_mwt":120.98,"cmpd_formula":"C3H5Br","cmpd_type":"unsaturated halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"BrCC=C","cmpd_inchi":"InChI=1S/C3H5Br/c1-2-3-4/h2H,1,3H2","cmpd_inchikey":"BHELZAPQIKSEDF-UHFFFAOYSA-N","OH_k298":1.75e-11,"OH_uncert":0.2,"OH_A":3.6e-12,"OH_B":-455,"OH_t_low":228,"OH_t_high":388,"O3_k298":1.9e-18,"O3_uncert":0.37,"O3_A":3.47e-15,"O3_B":2233,"O3_t_low":288,"O3_t_high":328,"NO3_k298":3.5e-15,"NO3_uncert":0.5,"NO3_A":1.56e-12,"NO3_B":1819,"NO3_t_low":296,"NO3_t_high":428,"Cl_k298":1.23e-10}
{"cmpd_name":"2-nitrooxy-1-propanol","cmpd_mwt":121.09,"cmpd_formula":"C3H7NO4","cmpd_type":"hydroxy nitrate","cmpd_smiles":"[O-][N+](=O)OC(CO)C","cmpd_inchi":"InChI=1S/C3H7NO4/c1-3(2-5)8-4(6)7/h3,5H,2H2,1H3","cmpd_inchikey":"HGCMMKIIGJXXMW-UHFFFAOYSA-N","OH_k298":6.7e-12,"OH_u_fac":1.6,"Cl_k298":4.2e-11,"Cl_uncert":0.31}
{"cmpd_name":"1-nitrooxy-2-propanol","cmpd_mwt":121.09,"cmpd_formula":"C3H7NO4","cmpd_type":"hydroxy nitrate","cmpd_smiles":"[O-][N+](=O)OCC(O)C","cmpd_inchi":"InChI=1S/C3H7NO4/c1-3(5)2-8-4(6)7/h3,5H,2H2,1H3","cmpd_inchikey":"OMDFJTSKBNDDRM-UHFFFAOYSA-N","OH_k298":5.1e-12,"OH_u_fac":1.6,"Cl_k298":4.5e-11,"Cl_uncert":0.31}
{"cmpd_name":"2-bromopropane","cmpd_mwt":122.99,"cmpd_formula":"C3H7Br","cmpd_type":"haloalkane (separated)","cmpd_smiles":"CC(Br)C","cmpd_inchi":"InChI=1S/C3H7Br/c1-3(2)4/h3H,1-2H3","cmpd_inchikey":"NAMYKGVDVNBCFQ-UHFFFAOYSA-N","OH_k298":7.58e-13,"OH_uncert":0.15,"OH_A":1.96e-12,"OH_B":283,"OH_t_low":210,"OH_t_high":335,"Cl_k298":2.71e-11}
{"cmpd_name":"1-bromopropane","cmpd_mwt":122.99,"cmpd_formula":"C3H7Br","cmpd_type":"haloalkane (separated)","cmpd_smiles":"CCCBr","cmpd_inchi":"InChI=1S/C3H7Br/c1-2-3-4/h2-3H2,1H3","cmpd_inchikey":"CYNYIHKIEHGYOZ-UHFFFAOYSA-N","OH_k298":1e-12,"OH_uncert":0.26,"OH_A":3.91e-12,"OH_B":399,"OH_t_low":210,"OH_t_high":300,"Cl_k298":5.81e-11,"Cl_uncert":0.2,"Cl_A":5.41e-11,"Cl_B":-21,"Cl_t_low":221,"Cl_t_high":436}
{"cmpd_name":"1,1-dichloroacetone","cmpd_mwt":126.97,"cmpd_formula":"C3H4OCl2","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"ClC(C(=O)C)Cl","cmpd_inchi":"InChI=1S/C3H4Cl2O/c1-2(6)3(4)5/h3H,1H3","cmpd_inchikey":"CSVFWMMPUJDVKH-UHFFFAOYSA-N","OH_k298":4e-13,"OH_uncert":0.25,"Cl_k298":1.8e-13,"Cl_uncert":0.28}
{"cmpd_name":"methyl 2,2,2-trifluoroacetate","cmpd_mwt":128.05,"cmpd_formula":"C3H3O2F3","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"COC(=O)C(F)(F)F","cmpd_inchi":"InChI=1S/C3H3F3O2/c1-8-2(7)3(4,5)6/h1H3","cmpd_inchikey":"VMVNZNXAVJHNDJ-UHFFFAOYSA-N","OH_k298":4.98e-14,"OH_uncert":0.25,"OH_A":3.23e-13,"OH_B":557,"OH_t_low":240,"OH_t_high":440,"Cl_k298":7.39e-14,"Cl_uncert":0.21,"Cl_A":4.37e-12,"Cl_B":1216,"Cl_t_low":287,"Cl_t_high":313}
{"cmpd_name":"1,1-dichloro-2-methoxyethane","cmpd_mwt":128.99,"cmpd_formula":"C3H6OCl2","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"COCC(Cl)Cl","cmpd_inchi":"InChI=1S/C3H6Cl2O/c1-6-2-3(4)5/h3H,2H2,1H3","cmpd_inchikey":"QUCLHUUEEKVBGT-UHFFFAOYSA-N","OH_k298":2.1e-12,"OH_uncert":0.33,"Cl_k298":4.8e-11,"Cl_uncert":0.4}
{"cmpd_name":"(E)-1-chloro-3,3,3-trifluoroprop-1-ene","cmpd_mwt":130.5,"cmpd_formula":"C3H2F3Cl","cmpd_type":"unsaturated halogen-containing hydrocarbon (multiple halogens)","cmpd_smiles":"Cl/C=C/C(F)(F)F","cmpd_inchi":"InChI=1S/C3H2ClF3/c4-2-1-3(5,6)7/h1-2H/b2-1+","cmpd_inchikey":"LDTMPQQAWUMPKS-OWOJBTEDSA-N","OH_k298":3.5e-13,"OH_uncert":0.1,"OH_A":9e-13,"OH_B":280,"OH_t_low":213,"OH_t_high":376,"O3_k298":1.46e-21,"O3_uncert":0.3,"Cl_k298":5.22e-11,"Cl_uncert":0.14}
{"cmpd_name":"(Z)-1-chloro-3,3,3-trifluoroprop-1-ene","cmpd_mwt":130.5,"cmpd_formula":"C3H2F3Cl","cmpd_type":"unsaturated halogen-containing hydrocarbon (multiple halogens)","cmpd_smiles":"Cl/C=C\\C(F)(F)F","cmpd_inchi":"InChI=1S/C3H2ClF3/c4-2-1-3(5,6)7/h1-2H/b2-1-","cmpd_inchikey":"LDTMPQQAWUMPKS-UPHRSURJSA-N","OH_k298":9.4e-13,"OH_uncert":0.1,"OH_A":3.67e-13,"OH_B":-280,"OH_t_low":213,"OH_t_high":376,"Cl_k298":6.26e-11,"Cl_uncert":0.13}
{"cmpd_name":"(Z)-1,2,3,3,3-pentafluoroprop-1-ene","cmpd_mwt":132.03,"cmpd_formula":"C3HF5","cmpd_type":"unsaturated halogen-containing hydrocarbon (multiple halogens)","cmpd_smiles":"F/C=C(/C(F)(F)F)\\F","cmpd_inchi":"InChI=1S/C3HF5/c4-1-2(5)3(6,7)8/h1H/b2-1-","cmpd_inchikey":"DMUPYMORYHFFCT-UPHRSURJSA-N","OH_k298":1.3e-12,"OH_uncert":0.1,"OH_A":7.5e-13,"OH_B":-165,"OH_t_low":207,"OH_t_high":380,"Cl_k298":4.76e-11,"Cl_uncert":0.15}
{"cmpd_name":"(E)-1,2,3,3,3-pentafluoroprop-1-ene","cmpd_mwt":132.03,"cmpd_formula":"C3HF5","cmpd_type":"unsaturated halogen-containing hydrocarbon (multiple halogens)","cmpd_smiles":"F/C=C(\\C(F)(F)F)/F","cmpd_inchi":"InChI=1S/C3HF5/c4-1-2(5)3(6,7)8/h1H/b2-1+","cmpd_inchikey":"DMUPYMORYHFFCT-OWOJBTEDSA-N","OH_k298":2.3e-12,"OH_uncert":0.3,"Cl_k298":4.24e-11,"Cl_uncert":0.15}
{"cmpd_name":"1,1,2,2-tetrafluoro-1-methoxyethane","cmpd_mwt":132.06,"cmpd_formula":"C3H4OF4","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"COC(C(F)F)(F)F","cmpd_inchi":"InChI=1S/C3H4F4O/c1-8-3(6,7)2(4)5/h2H,1H3","cmpd_inchikey":"YQQHEHMVPLLOKE-UHFFFAOYSA-N","OH_k298":2.2e-14,"OH_uncert":0.3,"OH_A":1.7e-12,"OH_B":1300,"OH_t_low":250,"OH_t_high":430,"Cl_k298":2.47e-13,"Cl_uncert":0.15,"Cl_A":5.55e-12,"Cl_B":928,"Cl_t_low":273,"Cl_t_high":363}
{"cmpd_name":"1,1,1,2-tetrafluoro-2-methoxyethane","cmpd_mwt":132.06,"cmpd_formula":"C3H4OF4","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"COC(C(F)(F)F)F","cmpd_inchi":"InChI=1S/C3H4F4O/c1-8-2(4)3(5,6)7/h2H,1H3","cmpd_inchikey":"BEPCUGVFWAYLBF-UHFFFAOYSA-N","OH_k298":1.6e-13,"OH_uncert":0.15,"OH_A":2.05e-12,"OH_B":760,"OH_t_low":253,"OH_t_high":328}
{"cmpd_name":"2,2,3,3-tetrafluoro-1-propanol","cmpd_mwt":132.06,"cmpd_formula":"C3H4OF4","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"OCC(C(F)F)(F)F","cmpd_inchi":"InChI=1S/C3H4F4O/c4-2(5)3(6,7)1-8/h2,8H,1H2","cmpd_inchikey":"NBUKAOOFKZFCGD-UHFFFAOYSA-N","OH_k298":1.85e-13,"OH_uncert":0.38,"OH_A":1.31e-12,"OH_B":605,"OH_t_low":263,"OH_t_high":358,"Cl_k298":6.3e-13,"Cl_uncert":0.1,"Cl_A":9.9e-12,"Cl_B":823,"Cl_t_low":273,"Cl_t_high":363}
{"cmpd_name":"1,1,1,2,2-pentafluoropropane","cmpd_mwt":134.05,"cmpd_formula":"C3H3F5","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"FC(C(F)(F)C)(F)F","cmpd_inchi":"InChI=1S/C3H3F5/c1-2(4,5)3(6,7)8/h1H3","cmpd_inchikey":"FDOPVENYMZRARC-UHFFFAOYSA-N","OH_k298":1.5e-15,"OH_uncert":0.1,"OH_A":4.2e-13,"OH_B":1680,"OH_t_low":298,"OH_t_high":370}
{"cmpd_name":"1,1,2,3,3-pentafluoropropane","cmpd_mwt":134.05,"cmpd_formula":"C3H3F5","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"FC(C(F)F)C(F)F","cmpd_inchi":"InChI=1S/C3H3F5/c4-1(2(5)6)3(7)8/h1-3H","cmpd_inchikey":"MWDWMQNTNBHJEI-UHFFFAOYSA-N","OH_k298":1.8e-14,"OH_uncert":0.25,"OH_A":1.8e-12,"OH_B":1375,"OH_t_low":240,"OH_t_high":380}
{"cmpd_name":"1,1,1,3,3-pentafluoropropane","cmpd_mwt":134.05,"cmpd_formula":"C3H3F5","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"FC(CC(F)(F)F)F","cmpd_inchi":"InChI=1S/C3H3F5/c4-2(5)1-3(6,7)8/h2H,1H2","cmpd_inchikey":"MSSNHSVIGIHOJA-UHFFFAOYSA-N","OH_k298":6.9e-15,"OH_uncert":0.15,"OH_A":6e-13,"OH_B":1331,"OH_t_low":270,"OH_t_high":370,"Cl_k298":6.91e-15}
{"cmpd_name":"1,1,2,2,3-pentafluoropropane","cmpd_mwt":134.05,"cmpd_formula":"C3H3F5","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"FCC(C(F)F)(F)F","cmpd_inchi":"InChI=1S/C3H3F5/c4-1-3(7,8)2(5)6/h2H,1H2","cmpd_inchikey":"AWTOFSDLNREIFS-UHFFFAOYSA-N","OH_k298":7.7e-15,"OH_uncert":0.25,"OH_A":2.2e-12,"OH_B":1685,"OH_t_low":285,"OH_t_high":365}
{"cmpd_name":"1,1,1,2,3-pentafluoropropane","cmpd_mwt":134.05,"cmpd_formula":"C3H3F5","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"FCC(C(F)(F)F)F","cmpd_inchi":"InChI=1S/C3H3F5/c4-1-2(5)3(6,7)8/h2H,1H2","cmpd_inchikey":"ZDCWZRQSHBQRGN-UHFFFAOYSA-N","OH_k298":1.6e-14,"OH_uncert":0.2,"OH_A":1.1e-12,"OH_B":1250,"OH_t_low":240,"OH_t_high":380}
{"cmpd_name":"1-bromo-2-methoxyethane","cmpd_mwt":138.99,"cmpd_formula":"C3H7OBr","cmpd_type":"saturated halogen-containing oxygenate (halogens separated)","cmpd_smiles":"COCCBr","cmpd_inchi":"InChI=1S/C3H7BrO/c1-5-3-2-4/h2-3H2,1H3","cmpd_inchikey":"YZUPZGFPHUVJKC-UHFFFAOYSA-N","OH_k298":6.3e-12,"OH_uncert":0.3,"Cl_k298":1.79e-10,"Cl_uncert":0.4}
{"cmpd_name":"1,2,2,2-tetrafluoroethyl formate","cmpd_mwt":146.04,"cmpd_formula":"C3H2O2F4","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"O=COC(C(F)(F)F)F","cmpd_inchi":"InChI=1S/C3H2F4O2/c4-2(9-1-8)3(5,6)7/h1-2H","cmpd_inchikey":"KZDGRPLANJMPEJ-UHFFFAOYSA-N","OH_k298":1.68e-14,"OH_uncert":0.25,"OH_A":8.84e-13,"OH_B":1181,"OH_t_low":253,"OH_t_high":328}
{"cmpd_name":"2,2,3,4,4-pentafluorooxetane","cmpd_mwt":148.03,"cmpd_formula":"C3HOF5","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"FC1C(F)(F)OC1(F)F","cmpd_inchi":"InChI=1S/C3HF5O/c4-1-2(5,6)9-3(1,7)8/h1H","cmpd_inchikey":"IELDRGPCKXVHLW-UHFFFAOYSA-N"}
{"cmpd_name":"2,2,3,3,3-pentafluoropropanal","cmpd_mwt":148.03,"cmpd_formula":"C3HOF5","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"O=CC(C(F)(F)F)(F)F","cmpd_inchi":"InChI=1S/C3HF5O/c4-2(5,1-9)3(6,7)8/h1H","cmpd_inchikey":"IRPGOXJVTQTAAN-UHFFFAOYSA-N","OH_k298":5.8e-13,"OH_uncert":0.16,"OH_A":2.05e-12,"OH_B":378,"OH_t_low":252,"OH_t_high":373,"Cl_k298":2.1e-12,"Cl_uncert":0.19}
{"cmpd_name":"2-chloro-1,1,2-trifluoro-1-methoxyethane","cmpd_mwt":148.51,"cmpd_formula":"C3H4OF3Cl","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"COC(C(Cl)F)(F)F","cmpd_inchi":"InChI=1S/C3H4ClF3O/c1-8-3(6,7)2(4)5/h2H,1H3","cmpd_inchikey":"KKXBMWAROXAWSZ-UHFFFAOYSA-N","OH_k298":3.8e-14,"OH_uncert":0.21,"OH_A":2.59e-12,"OH_B":1260,"OH_t_low":273,"OH_t_high":363,"Cl_k298":3.1e-13,"Cl_uncert":0.35}
{"cmpd_name":"Hexafluoropropene","cmpd_mwt":150.02,"cmpd_formula":"C3F6","cmpd_type":"unsaturated halogen-containing hydrocarbon (multiple halogens)","cmpd_smiles":"FC(=C(C(F)(F)F)F)F","cmpd_inchi":"InChI=1S/C3F6/c4-1(2(5)6)3(7,8)9","cmpd_inchikey":"HCDGVLDPFQMKDK-UHFFFAOYSA-N","OH_k298":2.15e-12,"OH_uncert":0.1,"OH_A":5.34e-13,"OH_B":-415,"OH_t_low":230,"OH_t_high":480,"Cl_k298":2.7e-11,"Cl_uncert":0.11}
{"cmpd_name":"1,1,1,2,2-pentafluoro-2-methoxyethane","cmpd_mwt":150.05,"cmpd_formula":"C3H3OF5","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"COC(C(F)(F)F)(F)F","cmpd_inchi":"InChI=1S/C3H3F5O/c1-9-3(7,8)2(4,5)6/h1H3","cmpd_inchikey":"GCDWNCOAODIANN-UHFFFAOYSA-N","OH_k298":1.19e-14,"OH_uncert":0.15,"OH_A":1.18e-12,"OH_B":1370,"OH_t_low":250,"OH_t_high":300,"Cl_k298":1.1e-13,"Cl_uncert":0.36}
{"cmpd_name":"2-(difluoromethoxy)-1,1,1-trifluoroethane","cmpd_mwt":150.05,"cmpd_formula":"C3H3OF5","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"FC(OCC(F)(F)F)F","cmpd_inchi":"InChI=1S/C3H3F5O/c4-2(5)9-1-3(6,7)8/h2H,1H2","cmpd_inchikey":"ZASBKNPRLPFSCA-UHFFFAOYSA-N","OH_k298":1.1e-14,"OH_uncert":0.15,"OH_A":2.9e-12,"OH_B":1660,"OH_t_low":253,"OH_t_high":460,"Cl_k298":1.1e-14,"Cl_uncert":0.18,"Cl_A":6.3e-12,"Cl_B":1897,"Cl_t_low":294,"Cl_t_high":398}
{"cmpd_name":"1-(difluoromethoxy)-1,1,2-trifluoroethane","cmpd_mwt":150.05,"cmpd_formula":"C3H3OF5","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"FCC(OC(F)F)(F)F","cmpd_inchi":"InChI=1S/C3H3F5O/c4-1-3(7,8)9-2(5)6/h2H,1H2","cmpd_inchikey":"MFNUKMQUVGMCEW-UHFFFAOYSA-N","OH_k298":5.4e-15,"OH_uncert":0.2,"OH_A":1.11e-12,"OH_B":1588,"OH_t_low":268,"OH_t_high":308}
{"cmpd_name":"2,2,3,3,3-pentafluoro-1-propanol","cmpd_mwt":150.05,"cmpd_formula":"C3H3OF5","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"OCC(C(F)(F)F)(F)F","cmpd_inchi":"InChI=1S/C3H3F5O/c4-2(5,1-9)3(6,7)8/h9H,1H2","cmpd_inchikey":"PSQZJKGXDGNDFP-UHFFFAOYSA-N","OH_k298":1.04e-13,"OH_uncert":0.2,"OH_A":1.28e-12,"OH_B":748,"OH_t_low":250,"OH_t_high":430,"Cl_k298":6.3e-13,"Cl_uncert":0.1,"Cl_A":9.9e-12,"Cl_B":823,"Cl_t_low":273,"Cl_t_high":363}
{"cmpd_name":"1,1,1,3,3,3-hexafluoropropane","cmpd_mwt":152.04,"cmpd_formula":"C3H2F6","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"FC(CC(F)(F)F)(F)F","cmpd_inchi":"InChI=1S/C3H2F6/c4-2(5,6)1-3(7,8)9/h1H2","cmpd_inchikey":"NSGXIBWMJZWTPY-UHFFFAOYSA-N","OH_k298":3.3e-16,"OH_u_fac":2,"OH_A":1.3e-12,"OH_B":2465,"OH_t_low":270,"OH_t_high":340}
{"cmpd_name":"1,1,1,2,3,3-hexafluoropropane","cmpd_mwt":152.04,"cmpd_formula":"C3H2F6","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"FC(C(C(F)(F)F)F)F","cmpd_inchi":"InChI=1S/C3H2F6/c4-1(2(5)6)3(7,8)9/h1-2H","cmpd_inchikey":"FYIRUPZTYPILDH-UHFFFAOYSA-N","OH_k298":5e-15,"OH_u_fac":2,"OH_A":1.4e-12,"OH_B":1680,"OH_t_low":290,"OH_t_high":380}
{"cmpd_name":"1,1,1,2,2,3-hexafluoropropane","cmpd_mwt":152.04,"cmpd_formula":"C3H2F6","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"FCC(C(F)(F)F)(F)F","cmpd_inchi":"InChI=1S/C3H2F6/c4-1-2(5,6)3(7,8)9/h1H2","cmpd_inchikey":"SUAMPXQALWYDBK-UHFFFAOYSA-N","OH_k298":6.5e-15,"OH_u_fac":2,"OH_A":2.6e-13,"OH_B":1100,"OH_t_low":250,"OH_t_high":320,"Cl_k298":1.5e-15}
{"cmpd_name":"1,1,1-trichloroacetone","cmpd_mwt":161.41,"cmpd_formula":"C3H3OCl3","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"CC(=O)C(Cl)(Cl)Cl","cmpd_inchi":"InChI=1S/C3H3Cl3O/c1-2(7)3(4,5)6/h1H3","cmpd_inchikey":"SMZHKGXSEAGRTI-UHFFFAOYSA-N","OH_k298":1.54e-14,"OH_uncert":0.25,"Cl_k298":2e-14,"Cl_uncert":0.25}
{"cmpd_name":"1,1,2,2,2-pentafluoroethyl formate","cmpd_mwt":164.03,"cmpd_formula":"C3HO2F5","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"O=COC(C(F)(F)F)(F)F","cmpd_inchi":"InChI=1S/C3HF5O2/c4-2(5,6)3(7,8)10-1-9/h1H","cmpd_inchikey":"GQOMQANCZLOHHV-UHFFFAOYSA-N","OH_k298":1.2e-14,"OH_uncert":0.25,"OH_A":1.91e-12,"OH_B":1511,"OH_t_low":253,"OH_t_high":328,"Cl_k298":1.3e-14,"Cl_uncert":0.38}
{"cmpd_name":"2,2,3,3,3-pentafluoropropanoic acid","cmpd_mwt":164.03,"cmpd_formula":"C3HO2F5","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"OC(=O)C(C(F)(F)F)(F)F","cmpd_inchi":"InChI=1S/C3HF5O2/c4-2(5,1(9)10)3(6,7)8/h(H,9,10)","cmpd_inchikey":"LRMSQVBRUNSOJL-UHFFFAOYSA-N","OH_k298":1.55e-13,"OH_uncert":0.3}
{"cmpd_name":"1,1,2-trifluoro-2-(trifluoromethoxy)ethene","cmpd_mwt":166.02,"cmpd_formula":"C3OF6","cmpd_type":"unsaturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"FC(=C(OC(F)(F)F)F)F","cmpd_inchi":"InChI=1S/C3F6O/c4-1(5)2(6)10-3(7,8)9","cmpd_inchikey":"BLTXWCKMNMYXEA-UHFFFAOYSA-N","Cl_k298":3e-11,"Cl_uncert":0.3}
{"cmpd_name":"1,2-dinitrooxypropane","cmpd_mwt":166.09,"cmpd_formula":"C3H6N2O6","cmpd_type":"nitrate","cmpd_smiles":"[O-][N+](=O)OCC(O[N+](=O)[O-])C","cmpd_inchi":"InChI=1S/C3H6N2O6/c1-3(11-5(8)9)2-10-4(6)7/h3H,2H2,1H3","cmpd_inchikey":"PSXCGTLGGVDWFU-UHFFFAOYSA-N"}
{"cmpd_name":"1,1-dichloro-1,2,2-trifluoropropane","cmpd_mwt":166.96,"cmpd_formula":"C3H3F3Cl2","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"FC(C(F)(F)C)(Cl)Cl","cmpd_inchi":"InChI=1S/C3H3Cl2F3/c1-2(6,7)3(4,5)8/h1H3","cmpd_inchikey":"VOOXKKSIKFHMTJ-UHFFFAOYSA-N","OH_k298":2.4e-15,"OH_u_fac":2,"OH_A":7e-13,"OH_B":1690,"OH_t_low":290,"OH_t_high":370}
{"cmpd_name":"3-iodopropene","cmpd_mwt":167.98,"cmpd_formula":"C3H5I","cmpd_type":"unsaturated halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"ICC=C","cmpd_inchi":"InChI=1S/C3H5I/c1-2-3-4/h2H,1,3H2","cmpd_inchikey":"HFEHLDPGIKPNKL-UHFFFAOYSA-N","O3_k298":3.52e-18,"O3_uncert":0.12,"O3_A":8.17e-14,"O3_B":2991,"O3_t_low":288,"O3_t_high":328,"Cl_k298":1.29e-10}
{"cmpd_name":"1,1,2-trifluoro-2-(trifluoromethoxy)ethane","cmpd_mwt":168.04,"cmpd_formula":"C3H2OF6","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"FC(C(OC(F)(F)F)F)F","cmpd_inchi":"InChI=1S/C3H2F6O/c4-1(5)2(6)10-3(7,8)9/h1-2H","cmpd_inchikey":"NYIXJXBRWHOWFJ-UHFFFAOYSA-N","OH_k298":6.7e-15,"OH_uncert":0.5,"Cl_k298":1.3e-15,"Cl_u_fac":2}
{"cmpd_name":"1-(difluoromethoxy)-1,1,2,2-tetrafluoroethane","cmpd_mwt":168.04,"cmpd_formula":"C3H2OF6","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"FC(OC(C(F)F)(F)F)F","cmpd_inchi":"InChI=1S/C3H2F6O/c4-1(5)3(8,9)10-2(6)7/h1-2H","cmpd_inchikey":"SLSZYCUCKFSOCN-UHFFFAOYSA-N","OH_k298":2.7e-15,"OH_uncert":0.2,"OH_A":5.8e-13,"OH_B":1600,"OH_t_low":253,"OH_t_high":407}
{"cmpd_name":"desflurane","cmpd_mwt":168.04,"cmpd_formula":"C3H2OF6","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"FC(OC(C(F)(F)F)F)F","cmpd_inchi":"InChI=1S/C3H2F6O/c4-1(3(7,8)9)10-2(5)6/h1-2H","cmpd_inchikey":"DPYMFVXJLLWWEU-UHFFFAOYSA-N","OH_k298":4.2e-15,"OH_uncert":0.15,"OH_A":8.15e-13,"OH_B":1570,"OH_t_low":241,"OH_t_high":298,"Cl_k298":1.1e-15,"Cl_uncert":0.36}
{"cmpd_name":"cf3ch(oh)cf3","cmpd_mwt":168.04,"cmpd_formula":"C3H2OF6","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"OC(C(F)(F)F)C(F)(F)F","cmpd_inchi":"InChI=1S/C3H2F6O/c4-2(5,6)1(10)3(7,8)9/h1,10H","cmpd_inchikey":"BYEAHWXPCBROCE-UHFFFAOYSA-N","OH_k298":2.5e-14,"OH_uncert":0.12,"OH_A":6.9e-13,"OH_B":987,"OH_t_low":250,"OH_t_high":430,"Cl_k298":1.94e-14,"Cl_uncert":0.23,"Cl_A":2.32e-13,"Cl_B":740,"Cl_t_low":269,"Cl_t_high":375}
{"cmpd_name":"2-iodopropane","cmpd_mwt":169.99,"cmpd_formula":"C3H7I","cmpd_type":"haloalkane (separated)","cmpd_smiles":"CC(I)C","cmpd_inchi":"InChI=1S/C3H7I/c1-3(2)4/h3H,1-2H3","cmpd_inchikey":"FMKOJHQHASLBPH-UHFFFAOYSA-N","OH_k298":1.29e-12,"OH_uncert":0.25,"OH_A":7.64e-12,"OH_B":530,"OH_t_low":299,"OH_t_high":369,"Cl_k298":4.84e-11,"Cl_uncert":0.15}
{"cmpd_name":"1-iodopropane","cmpd_mwt":169.99,"cmpd_formula":"C3H7I","cmpd_type":"haloalkane (separated)","cmpd_smiles":"CCCI","cmpd_inchi":"InChI=1S/C3H7I/c1-2-3-4/h2-3H2,1H3","cmpd_inchikey":"PVWOIHVRPOBWPI-UHFFFAOYSA-N","OH_k298":1.36e-12,"OH_uncert":0.25,"OH_A":1.86e-11,"OH_B":780,"OH_t_low":300,"OH_t_high":370,"Cl_k298":6.65e-11,"Cl_uncert":0.11}
{"cmpd_name":"1,1,1,2,3,3,3-heptafluoropropane","cmpd_mwt":170.03,"cmpd_formula":"C3HF7","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"FC(C(F)(F)F)C(F)(F)F","cmpd_inchi":"InChI=1S/C3HF7/c4-1(2(5,6)7)3(8,9)10/h1H","cmpd_inchikey":"YFMFNYKEUDLDTL-UHFFFAOYSA-N","OH_k298":1.4e-15,"OH_uncert":0.2,"OH_A":5.3e-13,"OH_B":1770,"OH_t_low":250,"OH_t_high":380}
{"cmpd_name":"2-bromo-3,3,3-trifluoro-1-propene","cmpd_mwt":174.95,"cmpd_formula":"C3H2F3Br","cmpd_type":"unsaturated halogen-containing hydrocarbon (multiple halogens)","cmpd_smiles":"BrC(=C)C(F)(F)F","cmpd_inchi":"InChI=1S/C3H2BrF3/c1-2(4)3(5,6)7/h1H2","cmpd_inchikey":"QKBKGNDTLQFSEU-UHFFFAOYSA-N","OH_k298":3.8e-12,"OH_uncert":0.1,"OH_A":1.06e-12,"OH_B":-380,"OH_t_low":250,"OH_t_high":370,"Cl_k298":9.67e-11,"Cl_uncert":0.2}
{"cmpd_name":"bis(difluoromethoxy)-difluoromethane","cmpd_mwt":184.04,"cmpd_formula":"C3H2O2F6","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"FC(OC(OC(F)F)(F)F)F","cmpd_inchi":"InChI=1S/C3H2F6O2/c4-1(5)10-3(8,9)11-2(6)7/h1-2H","cmpd_inchikey":"AENINUZHGRRKOE-UHFFFAOYSA-N","OH_k298":2.4e-15,"OH_u_fac":1.5}
{"cmpd_name":"2-[chloro(difluoro)methoxy]-1,1,1-trifluoroethane","cmpd_mwt":184.49,"cmpd_formula":"C3H2OF5Cl","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"FC(OCC(F)(F)F)(Cl)F","cmpd_inchi":"InChI=1S/C3H2ClF5O/c4-3(8,9)10-1-2(5,6)7/h1H2","cmpd_inchikey":"HPDPVPUXPBZBOJ-UHFFFAOYSA-N","OH_k298":4e-14,"OH_uncert":0.3,"OH_A":1.6e-12,"OH_B":1100,"OH_t_low":293,"OH_t_high":410,"Cl_k298":2.7e-15,"Cl_uncert":0.3,"Cl_A":1.26e-11,"Cl_B":2515,"Cl_t_low":295,"Cl_t_high":402}
{"cmpd_name":"isoflurane","cmpd_mwt":184.49,"cmpd_formula":"C3H2OF5Cl","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"FC(OC(C(F)(F)F)Cl)F","cmpd_inchi":"InChI=1S/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H","cmpd_inchikey":"PIWKPBJCKXDKJR-UHFFFAOYSA-N","OH_k298":1.5e-14,"OH_uncert":0.1,"OH_A":1.1e-12,"OH_B":1275,"OH_t_low":250,"OH_t_high":430,"Cl_k298":4.3e-15,"Cl_uncert":0.4,"Cl_A":1.6e-11,"Cl_B":2450,"Cl_t_low":295,"Cl_t_high":399}
{"cmpd_name":"enflurane","cmpd_mwt":184.49,"cmpd_formula":"C3H2OF5Cl","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"FC(OC(C(Cl)F)(F)F)F","cmpd_inchi":"InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H","cmpd_inchikey":"JPGQOUSTVILISH-UHFFFAOYSA-N","OH_k298":1.2e-14,"OH_uncert":0.1,"OH_A":6.73e-13,"OH_B":1200,"OH_t_low":302,"OH_t_high":422,"Cl_k298":3.2e-15,"Cl_uncert":0.41}
{"cmpd_name":"1,1-dichloro-1,3,3,3-tetrafluoropropane","cmpd_mwt":184.95,"cmpd_formula":"C3H2F4Cl2","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"FC(CC(Cl)(Cl)F)(F)F","cmpd_inchi":"InChI=1S/C3H2Cl2F4/c4-2(5,6)1-3(7,8)9/h1H2","cmpd_inchikey":"JBSUEXFKGWKQFC-UHFFFAOYSA-N","OH_k298":8e-16,"OH_u_fac":1.5,"Cl_k298":3.5e-17,"Cl_uncert":0.5}
{"cmpd_name":"1,1,2,2-tetrafluoro-1-(trifluoromethoxy)ethane","cmpd_mwt":186.03,"cmpd_formula":"C3HOF7","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"FC(C(OC(F)(F)F)(F)F)F","cmpd_inchi":"InChI=1S/C3HF7O/c4-1(5)2(6,7)11-3(8,9)10/h1H","cmpd_inchikey":"MEVYDFZGEHEVSM-UHFFFAOYSA-N","OH_k298":2.1e-15,"OH_uncert":0.2,"OH_A":5.3e-13,"OH_B":1655,"OH_t_low":269,"OH_t_high":403,"Cl_k298":2.5e-16,"Cl_uncert":0.32}
{"cmpd_name":"1,1,1,2-tetrafluoro-2-(trifluoromethoxy)ethane","cmpd_mwt":186.03,"cmpd_formula":"C3HOF7","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"FC(C(F)(F)F)OC(F)(F)F","cmpd_inchi":"InChI=1S/C3HF7O/c4-1(2(5,6)7)11-3(8,9)10/h1H","cmpd_inchikey":"UDKWMTKIRQSDHF-UHFFFAOYSA-N","OH_k298":1.15e-15,"OH_uncert":0.19,"OH_A":3.1e-13,"OH_B":1680,"OH_t_low":250,"OH_t_high":430,"Cl_k298":5e-17,"Cl_u_fac":2}
{"cmpd_name":"1,3-dichloro-1,1,2,2,3-pentafluoropropane","cmpd_mwt":202.94,"cmpd_formula":"C3HF5Cl2","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"FC(C(C(Cl)(F)F)(F)F)Cl","cmpd_inchi":"InChI=1S/C3HCl2F5/c4-1(6)2(7,8)3(5,9)10/h1H","cmpd_inchikey":"UJIGKESMIPTWJH-UHFFFAOYSA-N","OH_k298":8.9e-15,"OH_uncert":0.26,"OH_A":5.5e-13,"OH_B":1230,"OH_t_low":290,"OH_t_high":400}
{"cmpd_name":"3,3-dichloro-1,1,1,2,2-pentafluoropropane","cmpd_mwt":202.94,"cmpd_formula":"C3HF5Cl2","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"ClC(C(C(F)(F)F)(F)F)Cl","cmpd_inchi":"InChI=1S/C3HCl2F5/c4-1(5)2(6,7)3(8,9)10/h1H","cmpd_inchikey":"COAUHYBSXMIJDK-UHFFFAOYSA-N","OH_k298":2.5e-14,"OH_u_fac":1.4,"OH_A":1.1e-12,"OH_B":1130,"OH_t_low":270,"OH_t_high":400}
{"cmpd_name":"1,2-dibromo-3-chloropropane","cmpd_mwt":236.33,"cmpd_formula":"C3H5ClBr2","cmpd_type":"haloalkane (separated)","cmpd_smiles":"ClCC(CBr)Br","cmpd_inchi":"InChI=1S/C3H5Br2Cl/c4-1-3(5)2-6/h3H,1-2H2","cmpd_inchikey":"WBEJYOJJBDISQU-UHFFFAOYSA-N","OH_k298":4.05e-13,"OH_uncert":0.25}
{"cmpd_name":"methylallene","cmpd_mwt":54.09,"cmpd_formula":"C4H6","cmpd_type":"allene","cmpd_smiles":"CC=C=C","cmpd_inchi":"InChI=1S/C4H6/c1-3-4-2/h4H,1H2,2H3","cmpd_inchikey":"QNRMTGGDHLBXQZ-UHFFFAOYSA-N","OH_k298":2.6e-11,"OH_uncert":0.31}
{"cmpd_name":"methylenecyclopropane","cmpd_mwt":54.09,"cmpd_formula":"C4H6","cmpd_type":"cyclic monoalkene","cmpd_smiles":"C=C1CC1","cmpd_inchi":"InChI=1S/C4H6/c1-4-2-3-4/h1-3H2","cmpd_inchikey":"XSGHLZBESSREDT-UHFFFAOYSA-N","O3_k298":2.8e-18,"O3_uncert":0.39,"NO3_k298":1.4e-14,"NO3_u_fac":1.5}
{"cmpd_name":"1,3-butadiene","cmpd_mwt":54.09,"cmpd_formula":"C4H6","cmpd_type":"acyclic conjugated dialkene","cmpd_smiles":"C=CC=C","cmpd_inchi":"InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2","cmpd_inchikey":"KAKZBPTYRLMSJV-UHFFFAOYSA-N","OH_k298":6.63e-11,"OH_uncert":0.15,"OH_A":1.12e-11,"OH_B":-530,"OH_t_low":240,"OH_t_high":673,"O3_k298":6.3e-18,"O3_uncert":0.3,"O3_A":1.34e-14,"O3_B":2283,"O3_t_low":231,"O3_t_high":324,"NO3_k298":1.1e-13,"NO3_u_fac":1.5,"Cl_k298":4.4e-10,"Cl_uncert":0.25}
{"cmpd_name":"2-butyne","cmpd_mwt":54.09,"cmpd_formula":"C4H6","cmpd_type":"alkyne","cmpd_smiles":"CC#CC","cmpd_inchi":"InChI=1S/C4H6/c1-3-4-2/h1-2H3","cmpd_inchikey":"XNMQEEKYCVKGBD-UHFFFAOYSA-N","OH_k298":2.7e-11,"OH_uncert":0.2,"NO3_k298":6.9e-14,"NO3_uncert":0.35}
{"cmpd_name":"1-butyne","cmpd_mwt":54.09,"cmpd_formula":"C4H6","cmpd_type":"alkyne","cmpd_smiles":"CCC#C","cmpd_inchi":"InChI=1S/C4H6/c1-3-4-2/h1H,4H2,2H3","cmpd_inchikey":"KDKYADYSIPSCCQ-UHFFFAOYSA-N","OH_k298":7.5e-12,"OH_uncert":0.2,"O3_k298":1.97e-20,"NO3_k298":4.7e-16,"NO3_uncert":0.3,"NO3_A":3.21e-11,"NO3_B":3320,"NO3_t_low":295,"NO3_t_high":473}
{"cmpd_name":"(Z)-2-butene","cmpd_mwt":56.11,"cmpd_formula":"C4H8","cmpd_type":"acyclic internal monoalkene","cmpd_smiles":"C/C=C\\C","cmpd_inchi":"InChI=1S/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3-","cmpd_inchikey":"IAQRGUVFOMOMEM-ARJAWSKDSA-N","OH_k298":5.28e-11,"OH_uncert":0.15,"OH_A":3.8e-12,"OH_B":-784,"OH_t_low":235,"OH_t_high":750,"O3_k298":1.3e-16,"O3_uncert":0.12,"O3_A":3.37e-15,"O3_B":970,"O3_t_low":220,"O3_t_high":370,"NO3_k298":3.5e-13,"NO3_u_fac":1.4,"Cl_k298":3.4e-10,"Cl_uncert":0.21}
{"cmpd_name":"(E)-2-butene","cmpd_mwt":56.11,"cmpd_formula":"C4H8","cmpd_type":"acyclic internal monoalkene","cmpd_smiles":"C/C=C/C","cmpd_inchi":"InChI=1S/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+","cmpd_inchikey":"IAQRGUVFOMOMEM-ONEGZZNKSA-N","OH_k298":6.31e-11,"OH_uncert":0.15,"OH_A":6.06e-12,"OH_B":-698,"OH_t_low":295,"OH_t_high":800,"O3_k298":2e-16,"O3_uncert":0.26,"O3_A":7e-15,"O3_B":1060,"O3_t_low":220,"O3_t_high":370,"NO3_k298":3.9e-13,"NO3_uncert":0.2,"Cl_k298":3.5e-10,"Cl_uncert":0.2}
{"cmpd_name":"cyclobutane","cmpd_mwt":56.11,"cmpd_formula":"C4H8","cmpd_type":"cyclic alkane","cmpd_smiles":"C1CCC1","cmpd_inchi":"InChI=1S/C4H8/c1-2-4-3-1/h1-4H2","cmpd_inchikey":"PMPVIKIVABFJJI-UHFFFAOYSA-N","OH_k298":2e-12,"OH_uncert":0.25,"OH_A":1.11e-11,"OH_B":510,"OH_t_low":272,"OH_t_high":469,"Cl_k298":2.2e-10,"Cl_uncert":0.32,"Cl_A":1.8e-10,"Cl_B":-56,"Cl_t_low":193,"Cl_t_high":593}
{"cmpd_name":"2-methyl-1-propene","cmpd_mwt":56.11,"cmpd_formula":"C4H8","cmpd_type":"terminal monoalkene","cmpd_smiles":"CC(=C)C","cmpd_inchi":"InChI=1S/C4H8/c1-4(2)3/h1H2,2-3H3","cmpd_inchikey":"VQTUBCCKSQIDNK-UHFFFAOYSA-N","OH_k298":5.1e-11,"OH_uncert":0.26,"OH_A":9.4e-12,"OH_B":-505,"OH_t_low":290,"OH_t_high":430,"O3_k298":1.15e-17,"O3_uncert":0.12,"O3_A":2.92e-15,"O3_B":1650,"O3_t_low":220,"O3_t_high":370,"NO3_k298":3.4e-13,"NO3_uncert":0.25,"Cl_k298":3.3e-10,"Cl_uncert":0.21}
{"cmpd_name":"1-butene","cmpd_mwt":56.11,"cmpd_formula":"C4H8","cmpd_type":"terminal monoalkene","cmpd_smiles":"CCC=C","cmpd_inchi":"InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3","cmpd_inchikey":"VXNZUUAINFGPBY-UHFFFAOYSA-N","OH_k298":3.1e-11,"OH_uncert":0.2,"OH_A":6.6e-12,"OH_B":-465,"OH_t_low":290,"OH_t_high":430,"O3_k298":1e-17,"O3_uncert":0.2,"O3_A":3.55e-15,"O3_B":1750,"O3_t_low":220,"O3_t_high":370,"NO3_k298":1.3e-14,"NO3_uncert":0.25,"NO3_A":3.2e-13,"NO3_B":950,"NO3_t_low":230,"NO3_t_high":480,"Cl_k298":3e-10,"Cl_uncert":0.2}
{"cmpd_name":"2-methylpropane","cmpd_mwt":58.12,"cmpd_formula":"C4H10","cmpd_type":"branched alkane","cmpd_smiles":"CC(C)C","cmpd_inchi":"InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3","cmpd_inchikey":"NNPPMTNAJDCUHE-UHFFFAOYSA-N","OH_k298":2.11e-12,"OH_uncert":0.1,"OH_A":6.28e-13,"OH_B":-366,"OH_n":2.39,"OH_t_low":213,"OH_t_high":1221,"NO3_k298":1.04e-16,"NO3_uncert":0.15,"NO3_A":2.14e-12,"NO3_B":2959,"NO3_t_low":298,"NO3_t_high":430,"Cl_k298":1.4e-10,"Cl_uncert":0.1,"Cl_A":1.4e-10,"Cl_B":0,"Cl_t_low":295,"Cl_t_high":484}
{"cmpd_name":"n-butane","cmpd_mwt":58.12,"cmpd_formula":"C4H10","cmpd_type":"normal alkane","cmpd_smiles":"CCCC","cmpd_inchi":"InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3","cmpd_inchikey":"IJDNQMDRQITEOD-UHFFFAOYSA-N","OH_k298":2.38e-12,"OH_uncert":0.1,"OH_A":2.09e-12,"OH_B":-42,"OH_n":1.82,"OH_t_low":231,"OH_t_high":1236,"NO3_k298":1.5e-17,"NO3_uncert":0.3,"Cl_k298":2.05e-10,"Cl_uncert":0.15,"Cl_A":2.05e-10,"Cl_B":0,"Cl_t_low":290,"Cl_t_high":600}
{"cmpd_name":"pyrrole","cmpd_mwt":67.09,"cmpd_formula":"C4H5N","cmpd_type":"amine","cmpd_smiles":"c1ccc[nH]1","cmpd_inchi":"InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H","cmpd_inchikey":"KAESVJOAVNADME-UHFFFAOYSA-N","OH_k298":1.2e-10,"OH_uncert":0.25,"NO3_k298":5.78e-11,"NO3_uncert":0.28}
{"cmpd_name":"furan","cmpd_mwt":68.07,"cmpd_formula":"C4H4O","cmpd_type":"furan","cmpd_smiles":"c1ccco1","cmpd_inchi":"InChI=1S/C4H4O/c1-2-4-5-3-1/h1-4H","cmpd_inchikey":"YLQBMQCUIZJEEH-UHFFFAOYSA-N","OH_k298":3.83e-11,"OH_uncert":0.15,"OH_A":9.67e-12,"OH_B":-410.44509,"OH_t_low":294,"OH_t_high":595,"O3_k298":2.4e-18,"O3_uncert":0.33,"NO3_k298":1.35e-12,"NO3_uncert":0.15,"NO3_A":1.28e-13,"NO3_B":-700,"NO3_t_low":263,"NO3_t_high":335,"Cl_k298":2e-10,"Cl_uncert":0.2}
{"cmpd_name":"(E)-2-butenal","cmpd_mwt":70.09,"cmpd_formula":"C4H6O","cmpd_type":"unsaturated aldehyde","cmpd_smiles":"C/C=C/C=O","cmpd_inchi":"InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+","cmpd_inchikey":"MLUCVPSAIODCQM-NSCUHMNNSA-N","OH_k298":3.6e-11,"OH_uncert":0.2,"OH_A":6e-12,"OH_B":-533,"OH_t_low":243,"OH_t_high":373,"O3_k298":1.58e-18,"O3_uncert":0.15,"NO3_k298":5.62e-15,"NO3_uncert":0.25,"Cl_k298":2.65e-10,"Cl_uncert":0.2}
{"cmpd_name":"vinyloxirane","cmpd_mwt":70.09,"cmpd_formula":"C4H6O","cmpd_type":"unsaturated ether","cmpd_smiles":"C=CC1CO1","cmpd_inchi":"InChI=1S/C4H6O/c1-2-4-3-5-4/h2,4H,1,3H2","cmpd_inchikey":"GXBYFVGCMPJVJX-UHFFFAOYSA-N","O3_k298":1.6e-18,"O3_uncert":0.38,"NO3_k298":6.15e-15,"NO3_uncert":0.33}
{"cmpd_name":"2,5-dihydrofuran","cmpd_mwt":70.09,"cmpd_formula":"C4H6O","cmpd_type":"unsaturated ether","cmpd_smiles":"O1CC=CC1","cmpd_inchi":"InChI=1S/C4H6O/c1-2-4-5-3-1/h1-2H,3-4H2","cmpd_inchikey":"ARGCQEVBJHPOGB-UHFFFAOYSA-N","OH_k298":6.45e-11,"OH_uncert":0.26,"O3_k298":1.63e-17,"O3_uncert":0.19,"Cl_k298":4.48e-10,"Cl_uncert":0.13}
{"cmpd_name":"methacrolein","cmpd_mwt":70.09,"cmpd_formula":"C4H6O","cmpd_type":"unsaturated aldehyde","cmpd_smiles":"CC(=C)C=O","cmpd_inchi":"InChI=1S/C4H6O/c1-4(2)3-5/h3H,1H2,2H3","cmpd_inchikey":"STNJBCKSHOAVAJ-UHFFFAOYSA-N","OH_k298":2.9e-11,"OH_uncert":0.26,"OH_A":8e-12,"OH_B":-380,"OH_t_low":230,"OH_t_high":380,"O3_k298":1.2e-18,"O3_u_fac":1.6,"O3_A":1.4e-15,"O3_B":2100,"O3_t_low":240,"O3_t_high":330,"NO3_k298":3.4e-15,"NO3_uncert":0.2,"Cl_k298":2.2e-10,"Cl_uncert":0.27}
{"cmpd_name":"methyl vinyl ketone","cmpd_mwt":70.09,"cmpd_formula":"C4H6O","cmpd_type":"unsaturated ketone","cmpd_smiles":"CC(=O)C=C","cmpd_inchi":"InChI=1S/C4H6O/c1-3-4(2)5/h3H,1H2,2H3","cmpd_inchikey":"FUSUHKVFWTUUBE-UHFFFAOYSA-N","OH_k298":2e-11,"OH_uncert":0.26,"OH_A":2.6e-12,"OH_B":-610,"OH_t_low":230,"OH_t_high":380,"O3_k298":5.2e-18,"O3_u_fac":1.6,"O3_A":8.5e-16,"O3_B":1520,"O3_t_low":240,"O3_t_high":330,"NO3_k298":1.3e-16,"NO3_uncert":0.3,"Cl_k298":2.1e-10,"Cl_uncert":0.1}
{"cmpd_name":"dimethyl ketene","cmpd_mwt":70.09,"cmpd_formula":"C4H6O","cmpd_type":"ketene","cmpd_smiles":"O=C=C(C)C","cmpd_inchi":"InChI=1S/C4H6O/c1-4(2)3-5/h1-2H3","cmpd_inchikey":"VDOKWPVSGXHSNP-UHFFFAOYSA-N","OH_k298":1.2e-10,"OH_uncert":0.4}
{"cmpd_name":"ethyl ketene","cmpd_mwt":70.09,"cmpd_formula":"C4H6O","cmpd_type":"ketene","cmpd_smiles":"CCC=C=O","cmpd_inchi":"InChI=1S/C4H6O/c1-2-3-4-5/h3H,2H2,1H3","cmpd_inchikey":"JSEMCPMTAXQTJN-UHFFFAOYSA-N","OH_k298":1.3e-10,"OH_uncert":0.4}
{"cmpd_name":"cyclobutanone","cmpd_mwt":70.09,"cmpd_formula":"C4H6O","cmpd_type":"ketone","cmpd_smiles":"O=C1CCC1","cmpd_inchi":"InChI=1S/C4H6O/c5-4-2-1-3-4/h1-3H2","cmpd_inchikey":"SHQSVMDWKBRBGB-UHFFFAOYSA-N","OH_k298":8.7e-13,"OH_uncert":0.35,"Cl_k298":1.01e-10,"Cl_uncert":0.1}
{"cmpd_name":"cyclopropanecarbaldehyde","cmpd_mwt":70.09,"cmpd_formula":"C4H6O","cmpd_type":"aldehyde","cmpd_smiles":"O=CC1CC1","cmpd_inchi":"InChI=1S/C4H6O/c5-3-4-1-2-4/h3-4H,1-2H2","cmpd_inchikey":"JMYVMOUINOAAPA-UHFFFAOYSA-N","OH_k298":2.1e-11,"OH_uncert":0.4,"NO3_k298":6.3e-15,"NO3_uncert":0.25}
{"cmpd_name":"tetrahydrofuran","cmpd_mwt":72.11,"cmpd_formula":"C4H8O","cmpd_type":"ether","cmpd_smiles":"C1CCCO1","cmpd_inchi":"InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2","cmpd_inchikey":"WYURNTSHIVDZCO-UHFFFAOYSA-N","OH_k298":1.67e-11,"OH_u_fac":1.2,"OH_A":4.77e-12,"OH_B":-375.68642,"OH_n":1.20455,"OH_t_low":260,"OH_t_high":1338,"NO3_k298":5.1e-15,"NO3_uncert":0.4,"NO3_A":2e-09,"NO3_B":3800,"NO3_t_low":287,"NO3_t_high":340,"Cl_k298":2.25e-10,"Cl_uncert":0.2,"Cl_A":2.15e-10,"Cl_B":-13.4299,"Cl_t_low":298,"Cl_t_high":547}
{"cmpd_name":"2-methyl-2-propen-1-ol","cmpd_mwt":72.11,"cmpd_formula":"C4H8O","cmpd_type":"unsaturated alcohol","cmpd_smiles":"CC(=C)CO","cmpd_inchi":"InChI=1S/C4H8O/c1-4(2)3-5/h5H,1,3H2,2H3","cmpd_inchikey":"BYDRTKVGBRTTIT-UHFFFAOYSA-N","OH_k298":9e-11,"OH_uncert":0.15,"OH_A":8.1e-12,"OH_B":-716,"OH_t_low":263,"OH_t_high":370,"Cl_k298":2.45e-10,"Cl_uncert":0.4,"Cl_A":2.45e-10,"Cl_B":0,"Cl_t_low":255,"Cl_t_high":298}
{"cmpd_name":"2-methylpropanal","cmpd_mwt":72.11,"cmpd_formula":"C4H8O","cmpd_type":"aldehyde","cmpd_smiles":"O=CC(C)C","cmpd_inchi":"InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3","cmpd_inchikey":"AMIMRNSIRUDHCM-UHFFFAOYSA-N","OH_k298":2.57e-11,"OH_uncert":0.2,"OH_A":6.7e-12,"OH_B":-400,"OH_t_low":240,"OH_t_high":425,"NO3_k298":1.25e-14,"NO3_uncert":0.3,"NO3_A":1.67e-12,"NO3_B":1460,"NO3_t_low":260,"NO3_t_high":420,"Cl_k298":1.56e-10,"Cl_uncert":0.15}
{"cmpd_name":"3-buten-2-ol","cmpd_mwt":72.11,"cmpd_formula":"C4H8O","cmpd_type":"unsaturated alcohol","cmpd_smiles":"CC(C=C)O","cmpd_inchi":"InChI=1S/C4H8O/c1-3-4(2)5/h3-5H,1H2,2H3","cmpd_inchikey":"MKUWVMRNQOOSAT-UHFFFAOYSA-N","OH_k298":5.9e-11,"OH_uncert":0.15,"O3_k298":1.6e-17,"O3_uncert":0.38,"NO3_k298":1.2e-14,"NO3_uncert":0.3,"Cl_k298":3e-10,"Cl_uncert":0.35}
{"cmpd_name":"2-buten-1-ol","cmpd_mwt":72.11,"cmpd_formula":"C4H8O","cmpd_type":"unsaturated alcohol","cmpd_smiles":"CC=CCO","cmpd_inchi":"InChI=1S/C4H8O/c1-2-3-4-5/h2-3,5H,4H2,1H3","cmpd_inchikey":"WCASXYBKJHWFMY-UHFFFAOYSA-N","OH_k298":8.7e-11,"OH_uncert":0.2,"OH_A":7.4e-12,"OH_B":-734,"OH_t_low":263,"OH_t_high":370,"O3_k298":2.5e-16,"O3_uncert":0.4,"NO3_k298":3.9e-13,"NO3_uncert":0.3,"Cl_k298":3.97e-10,"Cl_uncert":0.23,"Cl_A":9.7e-10,"Cl_B":266,"Cl_t_low":263,"Cl_t_high":370}
{"cmpd_name":"methyl ethyl ketone","cmpd_mwt":72.11,"cmpd_formula":"C4H8O","cmpd_type":"ketone","cmpd_smiles":"CCC(=O)C","cmpd_inchi":"InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3","cmpd_inchikey":"ZWEHNKRNPOVVGH-UHFFFAOYSA-N","OH_k298":1.05e-12,"OH_uncert":0.2,"OH_A":5.42e-14,"OH_B":-889,"OH_n":3.57,"OH_t_low":213,"OH_t_high":1364,"Cl_k298":4e-11,"Cl_u_fac":1.4,"Cl_A":3.05e-11,"Cl_B":-80,"Cl_t_low":200,"Cl_t_high":450}
{"cmpd_name":"ethyl oxirane","cmpd_mwt":72.11,"cmpd_formula":"C4H8O","cmpd_type":"ether","cmpd_smiles":"CCC1CO1","cmpd_inchi":"InChI=1S/C4H8O/c1-2-4-3-5-4/h4H,2-3H2,1H3","cmpd_inchikey":"RBACIKXCRWGCBB-UHFFFAOYSA-N","OH_k298":1.92e-12,"OH_uncert":0.15,"OH_A":1.71e-14,"OH_B":-1407,"OH_n":4.8,"OH_t_low":220,"OH_t_high":950,"Cl_k298":8.1e-11,"Cl_uncert":0.15}
{"cmpd_name":"n-butanal","cmpd_mwt":72.11,"cmpd_formula":"C4H8O","cmpd_type":"aldehyde","cmpd_smiles":"CCCC=O","cmpd_inchi":"InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3","cmpd_inchikey":"ZTQSAGDEMFDKMZ-UHFFFAOYSA-N","OH_k298":2.37e-11,"OH_uncert":0.2,"OH_A":2.75e-13,"OH_B":-1333,"OH_n":2.65,"OH_t_low":258,"OH_t_high":1315,"NO3_k298":1.1e-14,"NO3_u_fac":1.4,"NO3_A":1.7e-12,"NO3_B":1500,"NO3_t_low":260,"NO3_t_high":340,"Cl_k298":1.66e-10,"Cl_uncert":0.25,"Cl_A":3.8e-11,"Cl_B":-446,"Cl_t_low":265,"Cl_t_high":381}
{"cmpd_name":"vinyloxyethane","cmpd_mwt":72.11,"cmpd_formula":"C4H8O","cmpd_type":"unsaturated ether","cmpd_smiles":"CCOC=C","cmpd_inchi":"InChI=1S/C4H8O/c1-3-5-4-2/h3H,1,4H2,2H3","cmpd_inchikey":"FJKIXWOMBXYWOQ-UHFFFAOYSA-N","OH_k298":7.3e-11,"OH_uncert":0.15,"OH_A":1.64e-11,"OH_B":-445,"OH_t_low":230,"OH_t_high":372,"O3_k298":1.78e-16,"O3_uncert":0.17,"NO3_k298":1.5e-12,"NO3_uncert":0.29,"Cl_k298":2.43e-10,"Cl_uncert":0.2,"Cl_A":8e-10,"Cl_B":349,"Cl_t_low":253,"Cl_t_high":298}
{"cmpd_name":"2-methoxy-1-propene","cmpd_mwt":72.11,"cmpd_formula":"C4H8O","cmpd_type":"unsaturated ether","cmpd_smiles":"COC(=C)C","cmpd_inchi":"InChI=1S/C4H8O/c1-4(2)5-3/h1H2,2-3H3","cmpd_inchikey":"YOWQWFMSQCOSBA-UHFFFAOYSA-N","OH_k298":1.14e-10,"OH_uncert":0.1,"O3_k298":1.2e-17,"O3_uncert":0.15,"NO3_k298":2.41e-11,"NO3_uncert":0.5,"Cl_k298":7.03e-10,"Cl_uncert":0.1}
{"cmpd_name":"3-buten-1-ol","cmpd_mwt":72.11,"cmpd_formula":"C4H8O","cmpd_type":"unsaturated alcohol","cmpd_smiles":"OCCC=C","cmpd_inchi":"InChI=1S/C4H8O/c1-2-3-4-5/h2,5H,1,3-4H2","cmpd_inchikey":"ZSPTYLOMNJNZNG-UHFFFAOYSA-N","OH_k298":5.5e-11,"OH_uncert":0.15,"OH_A":3.8e-12,"OH_B":-797,"OH_t_low":263,"OH_t_high":371,"O3_k298":5.55e-18,"O3_uncert":0.17,"Cl_k298":2.8e-10,"Cl_uncert":0.45,"Cl_A":1.66e-09,"Cl_B":530,"Cl_t_low":298,"Cl_t_high":363}
{"cmpd_name":"2-methylpropan-2-ol","cmpd_mwt":74.12,"cmpd_formula":"C4H10O","cmpd_type":"alcohol or glycol","cmpd_smiles":"CC(O)(C)C","cmpd_inchi":"InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3","cmpd_inchikey":"DKGAVHZHDRPRBM-UHFFFAOYSA-N","OH_k298":1.07e-12,"OH_uncert":0.1,"OH_A":6.74e-14,"OH_B":-832,"OH_n":3.46,"OH_t_low":221,"OH_t_high":1208,"Cl_k298":3.5e-11,"Cl_uncert":0.14}
{"cmpd_name":"2-methylpropan-1-ol","cmpd_mwt":74.12,"cmpd_formula":"C4H10O","cmpd_type":"alcohol or glycol","cmpd_smiles":"OCC(C)C","cmpd_inchi":"InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3","cmpd_inchikey":"ZXEKIIBDNHEJCQ-UHFFFAOYSA-N","OH_k298":9.68e-12,"OH_uncert":0.1,"OH_A":1.72e-13,"OH_B":-1207,"OH_n":3,"OH_t_low":224,"OH_t_high":1147,"Cl_k298":2.1e-10,"Cl_uncert":0.17}
{"cmpd_name":"2-butanol","cmpd_mwt":74.12,"cmpd_formula":"C4H10O","cmpd_type":"alcohol or glycol","cmpd_smiles":"CCC(O)C","cmpd_inchi":"InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3","cmpd_inchikey":"BTANRVKWQNVYAZ-UHFFFAOYSA-N","OH_k298":8.69e-12,"OH_uncert":0.15,"OH_A":3.88e-13,"OH_B":-931,"OH_n":2.25,"OH_t_low":223,"OH_t_high":1178,"NO3_k298":2e-15,"NO3_u_fac":2,"Cl_k298":1.1e-10,"Cl_uncert":0.15,"Cl_A":6.1e-11,"Cl_B":-179,"Cl_t_low":267,"Cl_t_high":384}
{"cmpd_name":"1-butanol","cmpd_mwt":74.12,"cmpd_formula":"C4H10O","cmpd_type":"alcohol or glycol","cmpd_smiles":"CCCCO","cmpd_inchi":"InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3","cmpd_inchikey":"LRHPLDYGYMQRHN-UHFFFAOYSA-N","OH_k298":9.14e-12,"OH_uncert":0.15,"OH_A":2.94e-13,"OH_B":-1029.5,"OH_n":2.8846,"OH_t_low":298,"OH_t_high":494,"NO3_k298":1.87e-15,"NO3_uncert":0.5,"Cl_k298":2.2e-10,"Cl_uncert":0.2,"Cl_A":3.45e-11,"Cl_B":-550,"Cl_t_low":260,"Cl_t_high":390}
{"cmpd_name":"ethoxyethane","cmpd_mwt":74.12,"cmpd_formula":"C4H10O","cmpd_type":"ether","cmpd_smiles":"CCOCC","cmpd_inchi":"InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3","cmpd_inchikey":"RTZKZFJDLAIYFH-UHFFFAOYSA-N","OH_k298":1.25e-11,"OH_u_fac":1.15,"OH_A":4.21e-13,"OH_B":-1014.85718,"OH_n":2.67367,"OH_t_low":230,"OH_t_high":1351,"NO3_k298":3.2e-15,"NO3_uncert":0.35,"NO3_A":4.95e-12,"NO3_B":2186,"NO3_t_low":258,"NO3_t_high":373,"Cl_k298":2.8e-10,"Cl_uncert":0.2}
{"cmpd_name":"(E)-2-butenedial","cmpd_mwt":84.07,"cmpd_formula":"C4H4O2","cmpd_type":"unsaturated aldehyde","cmpd_smiles":"O=C/C=C/C=O","cmpd_inchi":"InChI=1S/C4H4O2/c5-3-1-2-4-6/h1-4H/b2-1+","cmpd_inchikey":"JGEMYUOFGVHXKV-OWOJBTEDSA-N","OH_k298":3.45e-11,"OH_uncert":0.3,"NO3_k298":1.7e-15,"NO3_uncert":0.49,"Cl_k298":1.35e-10,"Cl_uncert":0.21}
{"cmpd_name":"(Z)-2-butenedial","cmpd_mwt":84.07,"cmpd_formula":"C4H4O2","cmpd_type":"unsaturated aldehyde","cmpd_smiles":"O=C/C=C\\C=O","cmpd_inchi":"InChI=1S/C4H4O2/c5-3-1-2-4-6/h1-4H/b2-1-","cmpd_inchikey":"JGEMYUOFGVHXKV-UPHRSURJSA-N","OH_k298":5.8e-11,"OH_u_fac":1.6}
{"cmpd_name":"3H-furan-2-one","cmpd_mwt":84.07,"cmpd_formula":"C4H4O2","cmpd_type":"unsaturated ester","cmpd_smiles":"O=C1CC=CO1","cmpd_inchi":"InChI=1S/C4H4O2/c5-4-2-1-3-6-4/h1,3H,2H2","cmpd_inchikey":"RHDGNLCLDBVESU-UHFFFAOYSA-N","OH_k298":4.9e-11,"OH_u_fac":1.6,"NO3_k298":1.76e-13,"NO3_uncert":0.25}
{"cmpd_name":"methacrylic acid","cmpd_mwt":86.09,"cmpd_formula":"C4H6O2","cmpd_type":"unsaturated non-aromatic oxygenate","cmpd_smiles":"CC(=C)C(=O)O","cmpd_inchi":"InChI=1S/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)","cmpd_inchikey":"CERQOIWHTDAKMF-UHFFFAOYSA-N","O3_k298":3e-18,"O3_u_fac":1.5}
{"cmpd_name":"biacetyl","cmpd_mwt":86.09,"cmpd_formula":"C4H6O2","cmpd_type":"alpha-dicarbonyl","cmpd_smiles":"CC(=O)C(=O)C","cmpd_inchi":"InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3","cmpd_inchikey":"QSJXEFYPDANLFS-UHFFFAOYSA-N","OH_k298":2.36e-13,"OH_uncert":0.25,"OH_A":1.23e-13,"OH_B":-198,"OH_n":2,"OH_t_low":240,"OH_t_high":440,"Cl_k298":4.5e-13,"Cl_uncert":0.2}
{"cmpd_name":"vinyl acetate","cmpd_mwt":86.09,"cmpd_formula":"C4H6O2","cmpd_type":"unsaturated ester","cmpd_smiles":"CC(=O)OC=C","cmpd_inchi":"InChI=1S/C4H6O2/c1-3-6-4(2)5/h3H,1H2,2H3","cmpd_inchikey":"XTXRWKRVRITETP-UHFFFAOYSA-N","OH_k298":2.49e-11,"OH_uncert":0.2,"OH_A":4.77e-12,"OH_B":-493,"OH_t_low":287,"OH_t_high":313,"O3_k298":2.75e-18,"O3_uncert":0.23,"NO3_k298":9e-15,"NO3_uncert":0.4,"Cl_k298":2.68e-10,"Cl_uncert":0.34}
{"cmpd_name":"methyl acrylate","cmpd_mwt":86.09,"cmpd_formula":"C4H6O2","cmpd_type":"unsaturated ester","cmpd_smiles":"COC(=O)C=C","cmpd_inchi":"InChI=1S/C4H6O2/c1-3-4(5)6-2/h3H,1H2,2H3","cmpd_inchikey":"BAPJBEWLBFYGME-UHFFFAOYSA-N","OH_k298":1.29e-11,"OH_uncert":0.2,"OH_A":2e-12,"OH_B":-556,"OH_t_low":253,"OH_t_high":366,"O3_k298":1.08e-18,"O3_uncert":0.15,"NO3_k298":1.1e-16,"NO3_u_fac":1.6,"Cl_k298":1.87e-10,"Cl_uncert":0.3}
{"cmpd_name":"N-methylpropanamide","cmpd_mwt":87.12,"cmpd_formula":"C4H9NO","cmpd_type":"amine","cmpd_smiles":"CCC(=O)NC","cmpd_inchi":"InChI=1S/C4H9NO/c1-3-4(6)5-2/h3H2,1-2H3,(H,5,6)","cmpd_inchikey":"QJQAMHYHNCADNR-UHFFFAOYSA-N","OH_k298":7.67e-12,"OH_A":2e-12,"OH_B":-400,"OH_t_low":300,"OH_t_high":384}
{"cmpd_name":"N,N-dimethylacetamide","cmpd_mwt":87.12,"cmpd_formula":"C4H9NO","cmpd_type":"amine","cmpd_smiles":"CC(=O)N(C)C","cmpd_inchi":"InChI=1S/C4H9NO/c1-4(6)5(2)3/h1-3H3","cmpd_inchikey":"FXHOOIRPVKKKFG-UHFFFAOYSA-N","OH_k298":1.6e-11,"OH_uncert":0.31,"NO3_k298":4.2e-14,"NO3_uncert":0.3,"NO3_A":2.7e-11,"NO3_B":1925,"NO3_t_low":273,"NO3_t_high":353,"Cl_k298":2.3e-10,"Cl_uncert":0.3}
{"cmpd_name":"1,4-dioxane","cmpd_mwt":88.11,"cmpd_formula":"C4H8O2","cmpd_type":"ether","cmpd_smiles":"O1CCOCC1","cmpd_inchi":"InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2","cmpd_inchikey":"RYHBNJHYFVUHQT-UHFFFAOYSA-N","OH_k298":1.15e-11,"OH_uncert":0.2,"OH_A":6.8e-12,"OH_B":-159,"OH_t_low":240,"OH_t_high":440,"Cl_k298":1.74e-10,"Cl_uncert":0.1,"Cl_A":8.4e-10,"Cl_B":470,"Cl_t_low":292,"Cl_t_high":360}
{"cmpd_name":"1,3-dioxane","cmpd_mwt":88.11,"cmpd_formula":"C4H8O2","cmpd_type":"ether","cmpd_smiles":"C1CCOCO1","cmpd_inchi":"InChI=1S/C4H8O2/c1-2-5-4-6-3-1/h1-4H2","cmpd_inchikey":"VDFVNEFVBPFDSB-UHFFFAOYSA-N","OH_k298":1e-11,"OH_uncert":0.15,"OH_A":8.6e-12,"OH_B":-45,"OH_t_low":240,"OH_t_high":440}
{"cmpd_name":"4-hydroxy-2-butanone","cmpd_mwt":88.11,"cmpd_formula":"C4H8O2","cmpd_type":"alcohol ketone","cmpd_smiles":"CC(=O)CCO","cmpd_inchi":"InChI=1S/C4H8O2/c1-4(6)2-3-5/h5H,2-3H2,1H3","cmpd_inchikey":"LVSQXDHWDCMMRJ-UHFFFAOYSA-N","OH_k298":9.1e-12,"OH_uncert":0.46,"OH_A":3.81e-12,"OH_B":-259.45006,"OH_t_low":298,"OH_t_high":363,"Cl_k298":1.45e-10,"Cl_uncert":0.1}
{"cmpd_name":"2-hydroxy-2-methylpropanal","cmpd_mwt":88.11,"cmpd_formula":"C4H8O2","cmpd_type":"saturated mixed oxygenate","cmpd_smiles":"O=CC(O)(C)C","cmpd_inchi":"InChI=1S/C4H8O2/c1-4(2,6)3-5/h3,6H,1-2H3","cmpd_inchikey":"HNVAGBIANFAIIL-UHFFFAOYSA-N","OH_k298":1.4e-11,"OH_u_fac":1.6}
{"cmpd_name":"2-methylpropanoic acid","cmpd_mwt":88.11,"cmpd_formula":"C4H8O2","cmpd_type":"carboxylic acid","cmpd_smiles":"CC(C(=O)O)C","cmpd_inchi":"InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)","cmpd_inchikey":"KQNPFQTWMSNSAP-UHFFFAOYSA-N","OH_k298":2.1e-12,"OH_A":2.1e-12,"OH_B":0,"OH_t_low":298,"OH_t_high":450}
{"cmpd_name":"isopropyl formate","cmpd_mwt":88.11,"cmpd_formula":"C4H8O2","cmpd_type":"ester","cmpd_smiles":"O=COC(C)C","cmpd_inchi":"InChI=1S/C4H8O2/c1-4(2)6-3-5/h3-4H,1-2H3","cmpd_inchikey":"RMOUBSOVHSONPZ-UHFFFAOYSA-N","OH_k298":2.13e-12,"OH_uncert":0.2,"OH_A":3.13e-13,"OH_B":-571,"OH_t_low":243,"OH_t_high":373,"Cl_k298":1.58e-11,"Cl_uncert":0.16}
{"cmpd_name":"3-hydroxy-2-butanone","cmpd_mwt":88.11,"cmpd_formula":"C4H8O2","cmpd_type":"alcohol ketone","cmpd_smiles":"CC(=O)C(O)C","cmpd_inchi":"InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3","cmpd_inchikey":"ROWKJAVDOGWPAT-UHFFFAOYSA-N","OH_k298":9.7e-12,"OH_uncert":0.26,"OH_A":1.24e-12,"OH_B":-612,"OH_t_low":280,"OH_t_high":350,"NO3_k298":6.5e-16,"NO3_uncert":0.26,"Cl_k298":4.9e-11,"Cl_uncert":0.1}
{"cmpd_name":"3-hydroxybutanal","cmpd_mwt":88.11,"cmpd_formula":"C4H8O2","cmpd_type":"saturated mixed oxygenate","cmpd_smiles":"CC(CC=O)O","cmpd_inchi":"InChI=1S/C4H8O2/c1-4(6)2-3-5/h3-4,6H,2H2,1H3","cmpd_inchikey":"HSJKGGMUJITCBW-UHFFFAOYSA-N","OH_k298":2.95e-11,"OH_uncert":0.4}
{"cmpd_name":"1-hydroxy-2-butanone","cmpd_mwt":88.11,"cmpd_formula":"C4H8O2","cmpd_type":"alcohol ketone","cmpd_smiles":"CCC(=O)CO","cmpd_inchi":"InChI=1S/C4H8O2/c1-2-4(6)3-5/h5H,2-3H2,1H3","cmpd_inchikey":"GFAZHVHNLUBROE-UHFFFAOYSA-N","OH_k298":7.6e-12,"OH_uncert":0.26}
{"cmpd_name":"methyl propanoate","cmpd_mwt":88.11,"cmpd_formula":"C4H8O2","cmpd_type":"ester","cmpd_smiles":"CCC(=O)OC","cmpd_inchi":"InChI=1S/C4H8O2/c1-3-4(5)6-2/h3H2,1-2H3","cmpd_inchikey":"RJUFJBKOKNCXHH-UHFFFAOYSA-N","OH_k298":9.43e-13,"OH_uncert":0.15,"OH_A":4.29e-14,"OH_B":-928,"OH_n":3.58,"OH_t_low":253,"OH_t_high":1341,"Cl_k298":2.42e-11,"Cl_uncert":0.18,"Cl_A":2.93e-11,"Cl_B":33,"Cl_n":2,"Cl_t_low":263,"Cl_t_high":363}
{"cmpd_name":"2-hydroxybutanal","cmpd_mwt":88.11,"cmpd_formula":"C4H8O2","cmpd_type":"saturated mixed oxygenate","cmpd_smiles":"CCC(C=O)O","cmpd_inchi":"InChI=1S/C4H8O2/c1-2-4(6)3-5/h3-4,6H,2H2,1H3","cmpd_inchikey":"UIKQNMXWCYQNCS-UHFFFAOYSA-N","OH_k298":2.4e-11,"OH_uncert":0.26}
{"cmpd_name":"butanoic acid","cmpd_mwt":88.11,"cmpd_formula":"C4H8O2","cmpd_type":"carboxylic acid","cmpd_smiles":"CCCC(=O)O","cmpd_inchi":"InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)","cmpd_inchikey":"FERIUCNNQQJTOY-UHFFFAOYSA-N","OH_k298":1.8e-12,"OH_u_fac":2}
{"cmpd_name":"propyl formate","cmpd_mwt":88.11,"cmpd_formula":"C4H8O2","cmpd_type":"ester","cmpd_smiles":"CCCOC=O","cmpd_inchi":"InChI=1S/C4H8O2/c1-2-3-6-4-5/h4H,2-3H2,1H3","cmpd_inchikey":"KFNNIILCVOLYIR-UHFFFAOYSA-N","OH_k298":1.85e-12,"OH_uncert":0.25,"OH_A":2.17e-13,"OH_B":-643,"OH_n":2,"OH_t_low":253,"OH_t_high":372,"Cl_k298":4.6e-11,"Cl_uncert":0.26}
{"cmpd_name":"ethyl acetate","cmpd_mwt":88.11,"cmpd_formula":"C4H8O2","cmpd_type":"ester","cmpd_smiles":"CCOC(=O)C","cmpd_inchi":"InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3","cmpd_inchikey":"XEKOWRVHYACXOJ-UHFFFAOYSA-N","OH_k298":1.6e-12,"OH_uncert":0.15,"OH_A":1.69e-13,"OH_B":-683,"OH_t_low":240,"OH_t_high":300,"Cl_k298":1.78e-11,"Cl_uncert":0.2}
{"cmpd_name":"1,1-dimethoxyethene","cmpd_mwt":88.11,"cmpd_formula":"C4H8O2","cmpd_type":"unsaturated ether","cmpd_smiles":"COC(=C)OC","cmpd_inchi":"InChI=1S/C4H8O2/c1-4(5-2)6-3/h1H2,2-3H3","cmpd_inchikey":"FJTRNRFAIZEJJJ-UHFFFAOYSA-N","O3_k298":4.8e-16,"O3_uncert":0.1}
{"cmpd_name":"2-oxolanol","cmpd_mwt":88.11,"cmpd_formula":"C4H8O2","cmpd_type":"alcohol or glycol ether","cmpd_smiles":"OC1CCCO1","cmpd_inchi":"InChI=1S/C4H8O2/c5-4-2-1-3-6-4/h4-5H,1-3H2","cmpd_inchikey":"JNODDICFTDYODH-UHFFFAOYSA-N","O3_k298":3.5e-18,"O3_uncert":0.4}
{"cmpd_name":"2-vinyloxyethanol","cmpd_mwt":88.11,"cmpd_formula":"C4H8O2","cmpd_type":"unsaturated non-aromatic oxygenate","cmpd_smiles":"OCCOC=C","cmpd_inchi":"InChI=1S/C4H8O2/c1-2-6-4-3-5/h2,5H,1,3-4H2","cmpd_inchikey":"VUIWJRYTWUGOOF-UHFFFAOYSA-N","OH_k298":1.04e-10,"OH_uncert":0.3,"O3_k298":2e-16,"O3_uncert":0.4,"NO3_k298":2e-12,"NO3_uncert":0.4}
{"cmpd_name":"2-amino-2-methyl-1-propanol","cmpd_mwt":89.14,"cmpd_formula":"C4H11NO","cmpd_type":"amine","cmpd_smiles":"OCC(N)(C)C","cmpd_inchi":"InChI=1S/C4H11NO/c1-4(2,5)3-6/h6H,3,5H2,1-2H3","cmpd_inchikey":"CBTVGIZVANVGBH-UHFFFAOYSA-N","OH_k298":2.8e-11,"OH_uncert":0.5}
{"cmpd_name":"N,N-dimethylethanolamine","cmpd_mwt":89.14,"cmpd_formula":"C4H11NO","cmpd_type":"amine","cmpd_smiles":"OCCN(C)C","cmpd_inchi":"InChI=1S/C4H11NO/c1-5(2)3-4-6/h6H,3-4H2,1-2H3","cmpd_inchikey":"UEEJHVSXFDXPFK-UHFFFAOYSA-N","OH_k298":7e-11,"OH_uncert":0.31,"OH_A":7e-11,"OH_B":0,"OH_t_low":234,"OH_t_high":364,"O3_k298":6.8e-18,"O3_uncert":0.29}
{"cmpd_name":"t-butyl hydroperoxide","cmpd_mwt":90.12,"cmpd_formula":"C4H10O2","cmpd_type":"hydroperoxide","cmpd_smiles":"OOC(C)(C)C","cmpd_inchi":"InChI=1S/C4H10O2/c1-4(2,3)6-5/h5H,1-3H3","cmpd_inchikey":"CIHOLLKRGTVIJN-UHFFFAOYSA-N","OH_k298":3.56e-12,"OH_A":7e-13,"OH_B":-485,"OH_t_low":206,"OH_t_high":375}
{"cmpd_name":"2,3-butanediol","cmpd_mwt":90.12,"cmpd_formula":"C4H10O2","cmpd_type":"alcohol or glycol","cmpd_smiles":"CC(C(O)C)O","cmpd_inchi":"InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3","cmpd_inchikey":"OWBTYPJTUOEWEK-UHFFFAOYSA-N","OH_k298":2.12e-11,"OH_uncert":0.3}
{"cmpd_name":"1,3-butanediol","cmpd_mwt":90.12,"cmpd_formula":"C4H10O2","cmpd_type":"alcohol or glycol","cmpd_smiles":"OCCC(O)C","cmpd_inchi":"InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3","cmpd_inchikey":"PUPZLCDOIYMWBV-UHFFFAOYSA-N","OH_k298":2.99e-11,"OH_uncert":0.3}
{"cmpd_name":"1,2-butanediol","cmpd_mwt":90.12,"cmpd_formula":"C4H10O2","cmpd_type":"alcohol or glycol","cmpd_smiles":"CCC(CO)O","cmpd_inchi":"InChI=1S/C4H10O2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3","cmpd_inchikey":"BMRWNKZVCUKKSR-UHFFFAOYSA-N","OH_k298":2.43e-11,"OH_uncert":0.3}
{"cmpd_name":"2-ethoxyethanol","cmpd_mwt":90.12,"cmpd_formula":"C4H10O2","cmpd_type":"alcohol or glycol ether","cmpd_smiles":"OCCOCC","cmpd_inchi":"InChI=1S/C4H10O2/c1-2-6-4-3-5/h5H,2-4H2,1H3","cmpd_inchikey":"ZNQVEEAIQZEUHB-UHFFFAOYSA-N","OH_k298":1.95e-11,"OH_uncert":0.15,"NO3_k298":9.16e-15,"NO3_uncert":0.15,"Cl_k298":1.95e-10,"Cl_uncert":0.15}
{"cmpd_name":"1,1-dimethoxyethane","cmpd_mwt":90.12,"cmpd_formula":"C4H10O2","cmpd_type":"ether","cmpd_smiles":"COC(OC)C","cmpd_inchi":"InChI=1S/C4H10O2/c1-4(5-2)6-3/h4H,1-3H3","cmpd_inchikey":"SPEUIVXLLWOEMJ-UHFFFAOYSA-N","OH_k298":8.9e-12,"OH_uncert":0.35}
{"cmpd_name":"1-methoxy-2-propanol","cmpd_mwt":90.12,"cmpd_formula":"C4H10O2","cmpd_type":"alcohol or glycol ether","cmpd_smiles":"COCC(O)C","cmpd_inchi":"InChI=1S/C4H10O2/c1-4(5)3-6-2/h4-5H,3H2,1-2H3","cmpd_inchikey":"ARXJGSRGQADJSQ-UHFFFAOYSA-N","OH_k298":2e-11,"OH_uncert":0.2,"NO3_k298":1.6e-15,"NO3_uncert":0.3,"Cl_k298":2.28e-10,"Cl_uncert":0.1}
{"cmpd_name":"1,2-dimethoxyethane","cmpd_mwt":90.12,"cmpd_formula":"C4H10O2","cmpd_type":"ether","cmpd_smiles":"COCCOC","cmpd_inchi":"InChI=1S/C4H10O2/c1-5-3-4-6-2/h3-4H2,1-2H3","cmpd_inchikey":"XTHFKEDIFFGKHM-UHFFFAOYSA-N","OH_k298":2.8e-11,"OH_uncert":0.21,"OH_A":4.77e-13,"OH_B":-1220,"OH_n":2,"OH_t_low":234,"OH_t_high":372}
{"cmpd_name":"1,4-butanediol","cmpd_mwt":90.12,"cmpd_formula":"C4H10O2","cmpd_type":"alcohol or glycol","cmpd_smiles":"OCCCCO","cmpd_inchi":"InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2","cmpd_inchikey":"WERYXYBDKMZEQL-UHFFFAOYSA-N","OH_k298":3.67e-11}
{"cmpd_name":"3-chloro-2-methyl-1-propene","cmpd_mwt":90.55,"cmpd_formula":"C4H7Cl","cmpd_type":"unsaturated halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"CC(=C)CCl","cmpd_inchi":"InChI=1S/C4H7Cl/c1-4(2)3-5/h1,3H2,2H3","cmpd_inchikey":"OHXAOPZTJOUYKM-UHFFFAOYSA-N","OH_k298":3.4e-11,"OH_uncert":0.15,"O3_k298":3.37e-18,"O3_uncert":0.15,"NO3_k298":2.25e-14,"NO3_uncert":0.3,"NO3_A":1.55e-12,"NO3_B":1262.86016,"NO3_t_low":298,"NO3_t_high":473,"Cl_k298":2.25e-10,"Cl_uncert":0.17}
{"cmpd_name":"1-chloro-2-methyl-1-propene","cmpd_mwt":90.55,"cmpd_formula":"C4H7Cl","cmpd_type":"unsaturated halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"ClC=C(C)C","cmpd_inchi":"InChI=1S/C4H7Cl/c1-4(2)3-5/h3H,1-2H3","cmpd_inchikey":"KWISWUFGPUHDRY-UHFFFAOYSA-N","NO3_k298":9e-14,"NO3_uncert":0.3}
{"cmpd_name":"3-chloro-1-butene","cmpd_mwt":90.55,"cmpd_formula":"C4H7Cl","cmpd_type":"unsaturated halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"CC(C=C)Cl","cmpd_inchi":"InChI=1S/C4H7Cl/c1-3-4(2)5/h3-4H,1H2,2H3","cmpd_inchikey":"VZGLVCFVUREVDP-UHFFFAOYSA-N","O3_k298":2.3e-18,"O3_uncert":0.3,"O3_A":4.2e-15,"O3_B":2245,"O3_t_low":292,"O3_t_high":335,"NO3_k298":3e-15,"NO3_uncert":0.3,"NO3_A":2.4e-12,"NO3_B":1992,"NO3_t_low":298,"NO3_t_high":473,"Cl_k298":2.1e-10,"Cl_uncert":0.1}
{"cmpd_name":"2-chloro-2-butene","cmpd_mwt":90.55,"cmpd_formula":"C4H7Cl","cmpd_type":"unsaturated halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"CC=C(Cl)C","cmpd_inchi":"InChI=1S/C4H7Cl/c1-3-4(2)5/h3H,1-2H3","cmpd_inchikey":"DSDHFHLZEFQSFM-UHFFFAOYSA-N","NO3_k298":1.1e-13,"NO3_uncert":0.3}
{"cmpd_name":"1-chloro-2-butene","cmpd_mwt":90.55,"cmpd_formula":"C4H7Cl","cmpd_type":"unsaturated halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"CC=CCCl","cmpd_inchi":"InChI=1S/C4H7Cl/c1-2-3-4-5/h2-3H,4H2,1H3","cmpd_inchikey":"YTKRILODNOEEPX-UHFFFAOYSA-N","O3_k298":2.3e-17,"O3_uncert":0.39,"NO3_k298":2e-14,"NO3_uncert":0.3,"NO3_A":6e-13,"NO3_B":981,"NO3_t_low":298,"NO3_t_high":473,"Cl_k298":2.2e-10,"Cl_uncert":0.1}
{"cmpd_name":"2-chloro-1-butene","cmpd_mwt":90.55,"cmpd_formula":"C4H7Cl","cmpd_type":"unsaturated halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"CCC(=C)Cl","cmpd_inchi":"InChI=1S/C4H7Cl/c1-3-4(2)5/h2-3H2,1H3","cmpd_inchikey":"HSEFPJMMKNHABB-UHFFFAOYSA-N","NO3_k298":1.7e-14,"NO3_uncert":0.5}
{"cmpd_name":"2-chloro-2-methylpropane","cmpd_mwt":92.57,"cmpd_formula":"C4H9Cl","cmpd_type":"haloalkane (separated)","cmpd_smiles":"CC(Cl)(C)C","cmpd_inchi":"InChI=1S/C4H9Cl/c1-4(2,3)5/h1-3H3","cmpd_inchikey":"NBRKLOOSMBRFMH-UHFFFAOYSA-N","OH_k298":4.5e-13,"OH_uncert":0.22,"Cl_k298":1.29e-11,"Cl_uncert":0.17}
{"cmpd_name":"1-chlorobutane","cmpd_mwt":92.57,"cmpd_formula":"C4H9Cl","cmpd_type":"haloalkane (separated)","cmpd_smiles":"CCCCCl","cmpd_inchi":"InChI=1S/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3","cmpd_inchikey":"VFWCMGCRMGJXDK-UHFFFAOYSA-N","OH_k298":1.89e-12,"OH_uncert":0.2,"OH_A":4.45e-11,"OH_B":941,"OH_t_low":295,"OH_t_high":353,"Cl_k298":1.11e-10,"Cl_uncert":0.15}
{"cmpd_name":"tert-butyl nitrite","cmpd_mwt":103.12,"cmpd_formula":"C4H9NO2","cmpd_type":"nitrite","cmpd_smiles":"O=NOC(C)(C)C","cmpd_inchi":"InChI=1S/C4H9NO2/c1-4(2,3)7-5-6/h1-3H3","cmpd_inchikey":"IOGXOCVLYRDXLW-UHFFFAOYSA-N","OH_k298":1.3e-12,"OH_uncert":0.31}
{"cmpd_name":"2-methylpropyl nitrite","cmpd_mwt":103.12,"cmpd_formula":"C4H9NO2","cmpd_type":"nitrite","cmpd_smiles":"CC(CON=O)C","cmpd_inchi":"InChI=1S/C4H9NO2/c1-4(2)3-7-5-6/h4H,3H2,1-2H3","cmpd_inchikey":"APNSGVMLAYLYCT-UHFFFAOYSA-N","OH_k298":5e-12,"OH_uncert":0.3}
{"cmpd_name":"2-butyl nitrite","cmpd_mwt":103.12,"cmpd_formula":"C4H9NO2","cmpd_type":"nitrite","cmpd_smiles":"CC(ON=O)CC","cmpd_inchi":"InChI=1S/C4H9NO2/c1-3-4(2)7-5-6/h4H,3H2,1-2H3","cmpd_inchikey":"NFGNZNFBQAGBJA-UHFFFAOYSA-N","OH_k298":5.6e-12,"OH_uncert":0.3}
{"cmpd_name":"1-nitrobutane","cmpd_mwt":103.12,"cmpd_formula":"C4H9NO2","cmpd_type":"nitro organic","cmpd_smiles":"CCCC[N+](=O)[O-]","cmpd_inchi":"InChI=1S/C4H9NO2/c1-2-3-4-5(6)7/h2-4H2,1H3","cmpd_inchikey":"NALZTFARIYUCBY-UHFFFAOYSA-N","OH_k298":6.6e-13,"OH_uncert":0.5,"OH_A":5.8e-12,"OH_B":646,"OH_t_low":240,"OH_t_high":400,"Cl_k298":5.5e-11,"Cl_uncert":0.15}
{"cmpd_name":"n-butyl nitrite","cmpd_mwt":103.12,"cmpd_formula":"C4H9NO2","cmpd_type":"nitrite","cmpd_smiles":"CCCCON=O","cmpd_inchi":"InChI=1S/C4H9NO2/c1-2-3-4-7-5-6/h2-4H2,1H3","cmpd_inchikey":"JQJPBYFTQAANLE-UHFFFAOYSA-N","OH_k298":2.4e-12,"OH_uncert":0.3}
{"cmpd_name":"3,4-dihydroxy-2-butanone","cmpd_mwt":104.1,"cmpd_formula":"C4H8O3","cmpd_type":"alcohol ketone","cmpd_smiles":"CC(=O)C(CO)O","cmpd_inchi":"InChI=1S/C4H8O3/c1-3(6)4(7)2-5/h4-5,7H,2H2,1H3","cmpd_inchikey":"SEYLPRWNVFCVRQ-UHFFFAOYSA-N","OH_k298":1.2e-11}
{"cmpd_name":"2,3-dihydroxy-2-methylpropanal","cmpd_mwt":104.1,"cmpd_formula":"C4H8O3","cmpd_type":"saturated mixed oxygenate","cmpd_smiles":"CC(C=O)(CO)O","cmpd_inchi":"InChI=1S/C4H8O3/c1-4(7,2-5)3-6/h2,6-7H,3H2,1H3","cmpd_inchikey":"JBCPUXACCOWZEB-UHFFFAOYSA-N","OH_k298":3.3e-11}
{"cmpd_name":"2,3-dihydroxybutanal","cmpd_mwt":104.1,"cmpd_formula":"C4H8O3","cmpd_type":"saturated mixed oxygenate","cmpd_smiles":"CC(C(C=O)O)O","cmpd_inchi":"InChI=1S/C4H8O3/c1-3(6)4(7)2-5/h2-4,6-7H,1H3","cmpd_inchikey":"DFFAMJFPVBTTBX-UHFFFAOYSA-N","OH_k298":4.1e-11}
{"cmpd_name":"ethoxymethyl formate","cmpd_mwt":104.1,"cmpd_formula":"C4H8O3","cmpd_type":"alcohol or glycol ether ester","cmpd_smiles":"CCOCOC=O","cmpd_inchi":"InChI=1S/C4H8O3/c1-2-6-4-7-3-5/h3H,2,4H2,1H3","cmpd_inchikey":"PSMNQBXDJUFDBY-UHFFFAOYSA-N","OH_k298":4.6e-12,"OH_uncert":0.3,"OH_A":1.6e-12,"OH_B":-317,"OH_t_low":263,"OH_t_high":372}
{"cmpd_name":"methyl lactate","cmpd_mwt":104.1,"cmpd_formula":"C4H8O3","cmpd_type":"alcohol or glycolester","cmpd_smiles":"COC(=O)C(O)C","cmpd_inchi":"InChI=1S/C4H8O3/c1-3(5)4(6)7-2/h3,5H,1-2H3","cmpd_inchikey":"LPEKGGXMPWTOCB-UHFFFAOYSA-N","OH_k298":2.48e-12,"OH_uncert":0.29}
{"cmpd_name":"2-methoxyethyl formate","cmpd_mwt":104.1,"cmpd_formula":"C4H8O3","cmpd_type":"alcohol or glycol ether ester","cmpd_smiles":"COCCOC=O","cmpd_inchi":"InChI=1S/C4H8O3/c1-6-2-3-7-4-5/h4H,2-3H2,1H3","cmpd_inchikey":"HVSACIINGLQLCS-UHFFFAOYSA-N","OH_k298":6.5e-12,"OH_uncert":0.31,"OH_A":2.2e-12,"OH_B":-324,"OH_t_low":273,"OH_t_high":368}
{"cmpd_name":"methoxymethyl acetate","cmpd_mwt":104.1,"cmpd_formula":"C4H8O3","cmpd_type":"alcohol or glycol ether ester","cmpd_smiles":"COCOC(=O)C","cmpd_inchi":"InChI=1S/C4H8O3/c1-4(5)7-3-6-2/h3H2,1-2H3","cmpd_inchikey":"MDEDOIDXVJXDBW-UHFFFAOYSA-N","OH_k298":2.8e-12,"OH_uncert":0.3,"OH_A":1.8e-12,"OH_B":-134,"OH_t_low":263,"OH_t_high":372}
{"cmpd_name":"1-chloro-3-buten-2-one","cmpd_mwt":104.53,"cmpd_formula":"C4H5OCl","cmpd_type":"unsaturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"ClCC(=O)C=C","cmpd_inchi":"InChI=1S/C4H5ClO/c1-2-4(6)3-5/h2H,1,3H2","cmpd_inchikey":"SEVIEHFDUHCSCV-UHFFFAOYSA-N","OH_k298":1.9e-10,"OH_uncert":0.4,"Cl_k298":2e-10,"Cl_uncert":0.1}
{"cmpd_name":"trimethoxymethane","cmpd_mwt":106.12,"cmpd_formula":"C4H10O3","cmpd_type":"ether","cmpd_smiles":"COC(OC)OC","cmpd_inchi":"InChI=1S/C4H10O3/c1-5-4(6-2)7-3/h4H,1-3H3","cmpd_inchikey":"PYOKUURKVVELLB-UHFFFAOYSA-N","OH_k298":5e-12,"OH_uncert":0.28,"OH_A":4.43e-14,"OH_B":-1408.3,"OH_n":4.454,"OH_t_low":298,"OH_t_high":744,"Cl_k298":1.6e-10,"Cl_uncert":0.38}
{"cmpd_name":"2-formyloxyethyl formate","cmpd_mwt":118.09,"cmpd_formula":"C4H6O4","cmpd_type":"ester","cmpd_smiles":"O=COCCOC=O","cmpd_inchi":"InChI=1S/C4H6O4/c5-3-7-1-2-8-4-6/h3-4H,1-2H2","cmpd_inchikey":"IKCQWKJZLSDDSS-UHFFFAOYSA-N","OH_k298":4.84e-13,"OH_uncert":0.25,"Cl_k298":3.2e-12,"Cl_uncert":0.25}
{"cmpd_name":"2-methylpropyl nitrate","cmpd_mwt":119.12,"cmpd_formula":"C4H9NO3","cmpd_type":"nitrate","cmpd_smiles":"CC(CO[N+](=O)[O-])C","cmpd_inchi":"InChI=1S/C4H9NO3/c1-4(2)3-8-5(6)7/h4H,3H2,1-2H3","cmpd_inchikey":"LNNXFUZKZLXPOF-UHFFFAOYSA-N","OH_k298":1.38e-12,"OH_uncert":0.15}
{"cmpd_name":"2-butyl nitrate","cmpd_mwt":119.12,"cmpd_formula":"C4H9NO3","cmpd_type":"nitrate","cmpd_smiles":"[O-][N+](=O)OC(CC)C","cmpd_inchi":"InChI=1S/C4H9NO3/c1-3-4(2)8-5(6)7/h4H,3H2,1-2H3","cmpd_inchikey":"DYONNFFVDNILGI-UHFFFAOYSA-N","OH_k298":8.6e-13,"OH_u_fac":2}
{"cmpd_name":"n-butyl nitrate","cmpd_mwt":119.12,"cmpd_formula":"C4H9NO3","cmpd_type":"nitrate","cmpd_smiles":"[O-][N+](=O)OCCCC","cmpd_inchi":"InChI=1S/C4H9NO3/c1-2-3-4-8-5(6)7/h2-4H2,1H3","cmpd_inchikey":"QQHZPQUHCAKSOL-UHFFFAOYSA-N","OH_k298":1.6e-12,"OH_u_fac":1.6,"Cl_k298":8.5e-11,"Cl_u_fac":2}
{"cmpd_name":"3-nitrooxy-2-butanone","cmpd_mwt":133.1,"cmpd_formula":"C4H7NO4","cmpd_type":"oxygenate nitrate","cmpd_smiles":"[O-][N+](=O)OC(C(=O)C)C","cmpd_inchi":"InChI=1S/C4H7NO4/c1-3(6)4(2)9-5(7)8/h4H,1-2H3","cmpd_inchikey":"KFRUNLQRYXGRRS-UHFFFAOYSA-N","OH_k298":1.2e-12,"OH_u_fac":2}
{"cmpd_name":"1-nitrooxy-2-butanone","cmpd_mwt":133.1,"cmpd_formula":"C4H7NO4","cmpd_type":"oxygenate nitrate","cmpd_smiles":"[O-][N+](=O)OCC(=O)CC","cmpd_inchi":"InChI=1S/C4H7NO4/c1-2-4(6)3-9-5(7)8/h2-3H2,1H3","cmpd_inchikey":"OVISQPFXRZOZFI-UHFFFAOYSA-N","OH_k298":8.4e-13}
{"cmpd_name":"1-nitrooxy-2-butanol-3-ene","cmpd_mwt":133.1,"cmpd_formula":"C4H7NO4","cmpd_type":"unsaturated hydroxy nitrate","cmpd_smiles":"[O-][N+](=O)OCC(C=C)O","cmpd_inchi":"InChI=1S/C4H7NO4/c1-2-4(6)3-9-5(7)8/h2,4,6H,1,3H2","cmpd_inchikey":"ZANUSWCYRLKDAN-UHFFFAOYSA-N","OH_k298":3.62e-11,"OH_uncert":0.3}
{"cmpd_name":"4-nitrooxy-1-butanol-2-ene","cmpd_mwt":133.1,"cmpd_formula":"C4H7NO4","cmpd_type":"unsaturated hydroxy nitrate","cmpd_smiles":"[O-][N+](=O)OCC=CCO","cmpd_inchi":"InChI=1S/C4H7NO4/c6-3-1-2-4-9-5(7)8/h1-2,6H,3-4H2","cmpd_inchikey":"JVISETCEJQRRQM-UHFFFAOYSA-N","OH_k298":2.2e-11,"OH_uncert":0.3}
{"cmpd_name":"4-bromo-1-butene","cmpd_mwt":135,"cmpd_formula":"C4H7Br","cmpd_type":"unsaturated halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"BrCCC=C","cmpd_inchi":"InChI=1S/C4H7Br/c1-2-3-4-5/h2H,1,3-4H2","cmpd_inchikey":"DMAYBPBPEUFIHJ-UHFFFAOYSA-N","NO3_k298":5e-15,"NO3_uncert":0.3}
{"cmpd_name":"3-bromo-1-butene","cmpd_mwt":135,"cmpd_formula":"C4H7Br","cmpd_type":"unsaturated halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"CC(C=C)Br","cmpd_inchi":"InChI=1S/C4H7Br/c1-3-4(2)5/h3-4H,1H2,2H3","cmpd_inchikey":"XOTGLEGIDHZTIM-UHFFFAOYSA-N","NO3_k298":4e-15,"NO3_uncert":0.3}
{"cmpd_name":"2-bromo-2-butene","cmpd_mwt":135,"cmpd_formula":"C4H7Br","cmpd_type":"unsaturated halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"CC=C(Br)C","cmpd_inchi":"InChI=1S/C4H7Br/c1-3-4(2)5/h3H,1-2H3","cmpd_inchikey":"UILZQFGKPHAAOU-UHFFFAOYSA-N","NO3_k298":1.3e-13,"NO3_uncert":0.3}
{"cmpd_name":"3-nitrooxy-1-butanol","cmpd_mwt":135.12,"cmpd_formula":"C4H9NO4","cmpd_type":"hydroxy nitrate","cmpd_smiles":"[O-][N+](=O)OC(CCO)C","cmpd_inchi":"InChI=1S/C4H9NO4/c1-4(2-3-6)9-5(7)8/h4,6H,2-3H2,1H3","cmpd_inchikey":"FOHXKGXDMSQVTH-UHFFFAOYSA-N","OH_k298":1.19e-11,"OH_uncert":0.3,"Cl_k298":1.39e-11,"Cl_uncert":0.3}
{"cmpd_name":"4-nitrooxy-2-butanol","cmpd_mwt":135.12,"cmpd_formula":"C4H9NO4","cmpd_type":"hydroxy nitrate","cmpd_smiles":"[O-][N+](=O)OCCC(O)C","cmpd_inchi":"InChI=1S/C4H9NO4/c1-4(6)2-3-9-5(7)8/h4,6H,2-3H2,1H3","cmpd_inchikey":"WUKDMTQXKGFHBU-UHFFFAOYSA-N","OH_k298":1.04e-11,"OH_uncert":0.3,"Cl_k298":1.4e-11,"Cl_uncert":0.29}
{"cmpd_name":"2-nitrooxy-1-butanol","cmpd_mwt":135.12,"cmpd_formula":"C4H9NO4","cmpd_type":"hydroxy nitrate","cmpd_smiles":"CCC(O[N+](=O)[O-])CO","cmpd_inchi":"InChI=1S/C4H9NO4/c1-2-4(3-6)9-5(7)8/h4,6H,2-3H2,1H3","cmpd_inchikey":"YXMNEYKMHSBVTD-UHFFFAOYSA-N","OH_k298":7.4e-12,"OH_u_fac":1.6,"Cl_k298":9.8e-12,"Cl_uncert":0.3}
{"cmpd_name":"1-nitrooxy-2-butanol","cmpd_mwt":135.12,"cmpd_formula":"C4H9NO4","cmpd_type":"hydroxy nitrate","cmpd_smiles":"[O-][N+](=O)OCC(CC)O","cmpd_inchi":"InChI=1S/C4H9NO4/c1-2-4(6)3-9-5(7)8/h4,6H,2-3H2,1H3","cmpd_inchikey":"KNUQGVIXAYDSOX-UHFFFAOYSA-N","OH_k298":7e-12,"OH_u_fac":1.6,"Cl_k298":8.7e-12,"Cl_uncert":0.3}
{"cmpd_name":"4-nitrooxy-1-butanol","cmpd_mwt":135.12,"cmpd_formula":"C4H9NO4","cmpd_type":"hydroxy nitrate","cmpd_smiles":"OCCCCO[N+](=O)[O-]","cmpd_inchi":"InChI=1S/C4H9NO4/c6-3-1-2-4-9-5(7)8/h6H,1-4H2","cmpd_inchikey":"FBOGSWRRYABFKU-UHFFFAOYSA-N","OH_k298":1.26e-11,"OH_uncert":0.3,"Cl_k298":1.82e-11,"Cl_uncert":0.3}
{"cmpd_name":"1-bromobutane","cmpd_mwt":137.02,"cmpd_formula":"C4H9Br","cmpd_type":"haloalkane (separated)","cmpd_smiles":"CCCCBr","cmpd_inchi":"InChI=1S/C4H9Br/c1-2-3-4-5/h2-4H2,1H3","cmpd_inchikey":"MPPPKRYCTPRNTB-UHFFFAOYSA-N","OH_k298":2.3e-12,"OH_uncert":0.25,"Cl_k298":1.4e-10}
{"cmpd_name":"ethyl 2,2,2-trifluoroacetate","cmpd_mwt":142.08,"cmpd_formula":"C4H5O2F3","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"CCOC(=O)C(F)(F)F","cmpd_inchi":"InChI=1S/C4H5F3O2/c1-2-9-3(8)4(5,6)7/h2H2,1H3","cmpd_inchikey":"STSCVKRWJPWALQ-UHFFFAOYSA-N","OH_k298":2.36e-13,"OH_uncert":0.25,"Cl_k298":1.98e-12,"Cl_uncert":0.25,"Cl_A":4.82e-10,"Cl_B":1637,"Cl_t_low":287,"Cl_t_high":313}
{"cmpd_name":"3,3,4,4,4-pentafluoro-1-butene","cmpd_mwt":146.06,"cmpd_formula":"C4H3F5","cmpd_type":"unsaturated halogen-containing hydrocarbon (multiple halogens)","cmpd_smiles":"C=CC(C(F)(F)F)(F)F","cmpd_inchi":"InChI=1S/C4H3F5/c1-2-3(5,6)4(7,8)9/h2H,1H2","cmpd_inchikey":"IZHPSCJEIFFRLN-UHFFFAOYSA-N","OH_k298":1.4e-12,"OH_uncert":0.2,"OH_A":7.9e-13,"OH_B":-170,"OH_t_low":263,"OH_t_high":358,"O3_k298":2e-19,"O3_uncert":0.3,"Cl_k298":1.03e-10,"Cl_uncert":0.15}
{"cmpd_name":"1-ethoxy-1,1,2,2-tetrafluoroethane","cmpd_mwt":146.08,"cmpd_formula":"C4H6OF4","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"CCOC(C(F)F)(F)F","cmpd_inchi":"InChI=1S/C4H6F4O/c1-2-9-4(7,8)3(5)6/h3H,2H2,1H3","cmpd_inchikey":"HBRLMDFVVMYNFH-UHFFFAOYSA-N","OH_k298":2.2e-13,"OH_uncert":0.1,"OH_A":2.1e-12,"OH_B":670,"OH_t_low":250,"OH_t_high":430,"Cl_k298":1.8e-12,"Cl_uncert":0.33,"Cl_A":1.8e-12,"Cl_B":0,"Cl_t_low":273,"Cl_t_high":363}
{"cmpd_name":"1,1,2,2-tetrafluoro-3-methoxypropane","cmpd_mwt":146.08,"cmpd_formula":"C4H6OF4","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"COCC(C(F)F)(F)F","cmpd_inchi":"InChI=1S/C4H6F4O/c1-9-2-4(7,8)3(5)6/h3H,2H2,1H3","cmpd_inchikey":"CTXZHYNQHNBVKL-UHFFFAOYSA-N","OH_k298":9.61e-13,"OH_uncert":0.15,"OH_A":2.74e-12,"OH_B":312,"OH_t_low":263,"OH_t_high":353,"Cl_k298":2.4e-11,"Cl_uncert":0.5}
{"cmpd_name":"peroxymethacryloyl nitrate","cmpd_mwt":147.09,"cmpd_formula":"C4H5NO5","cmpd_type":"unsaturated PAN compound","cmpd_smiles":"[O-][N+](=O)OOC(=O)C(=C)C","cmpd_inchi":"InChI=1S/C4H5NO5/c1-3(2)4(6)9-10-5(7)8/h1H2,2H3","cmpd_inchikey":"LLZWPQFQEBKRLX-UHFFFAOYSA-N","OH_k298":2.9e-11,"OH_u_fac":2,"O3_k298":8.2e-18,"O3_u_fac":2,"NO3_k298":1.6e-16,"NO3_uncert":0.5}
{"cmpd_name":"1,1,1,3,3-pentafluorobutane","cmpd_mwt":148.07,"cmpd_formula":"C4H5F5","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"CC(CC(F)(F)F)(F)F","cmpd_inchi":"InChI=1S/C4H5F5/c1-3(5,6)2-4(7,8)9/h2H2,1H3","cmpd_inchikey":"WZLFPVPRZGTCKP-UHFFFAOYSA-N","OH_k298":7.1e-15,"OH_uncert":0.3,"OH_A":1.6e-12,"OH_B":1620,"OH_t_low":270,"OH_t_high":380,"Cl_k298":1.05e-15,"Cl_uncert":0.25}
{"cmpd_name":"hexafluoro-1,3-butadiene","cmpd_mwt":162.03,"cmpd_formula":"C4F6","cmpd_type":"unsaturated halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"FC(=C(F)F)C(=C(F)F)F","cmpd_inchi":"InChI=1S/C4F6/c5-1(3(7)8)2(6)4(9)10","cmpd_inchikey":"LGPPATCNSOSOQH-UHFFFAOYSA-N","OH_k298":1.1e-11,"OH_uncert":0.15,"O3_k298":9.47e-21,"O3_A":1.14e-16,"O3_B":2800,"O3_t_low":225,"O3_t_high":308,"Cl_k298":8e-11,"Cl_uncert":0.15}
{"cmpd_name":"2-chloro-2-ethoxy-1,1,1-trifluoroethane","cmpd_mwt":162.54,"cmpd_formula":"C4H6OF3Cl","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"CCOC(C(F)(F)F)Cl","cmpd_inchi":"InChI=1S/C4H6ClF3O/c1-2-9-3(5)4(6,7)8/h3H,2H2,1H3","cmpd_inchikey":"ZGDQTIIOCXICHO-UHFFFAOYSA-N","Cl_k298":3e-12,"Cl_uncert":0.4}
{"cmpd_name":"(Z)-1,1,1,4,4,4-hexafluorobut-2-ene","cmpd_mwt":164.05,"cmpd_formula":"C4H2F6","cmpd_type":"unsaturated halogen-containing hydrocarbon (multiple halogens)","cmpd_smiles":"FC(/C=C\\C(F)(F)F)(F)F","cmpd_inchi":"InChI=1S/C4H2F6/c5-3(6,7)1-2-4(8,9)10/h1-2H/b2-1-","cmpd_inchikey":"NLOLSXYRJFEOTA-UPHRSURJSA-N","OH_k298":4.8e-13,"OH_uncert":0.1,"OH_A":2.46e-13,"OH_B":-200,"OH_t_low":212,"OH_t_high":374,"Cl_k298":2.59e-11,"Cl_uncert":0.18}
{"cmpd_name":"1,1,1,2,2-pentafluoro-3-methoxypropane","cmpd_mwt":164.07,"cmpd_formula":"C4H5OF5","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"COCC(C(F)(F)F)(F)F","cmpd_inchi":"InChI=1S/C4H5F5O/c1-10-2-3(5,6)4(7,8)9/h2H2,1H3","cmpd_inchikey":"ZYAMKYAPIQPWQR-UHFFFAOYSA-N","OH_k298":7.84e-13,"OH_uncert":0.2,"OH_A":2.29e-12,"OH_B":319,"OH_t_low":263,"OH_t_high":353,"Cl_k298":4.2e-11,"Cl_uncert":0.5}
{"cmpd_name":"1,1,1,4,4,4-hexafluorobutane","cmpd_mwt":166.06,"cmpd_formula":"C4H4F6","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"FC(CCC(F)(F)F)(F)F","cmpd_inchi":"InChI=1S/C4H4F6/c5-3(6,7)1-2-4(8,9)10/h1-2H2","cmpd_inchikey":"CXIGIYYQHHRBJC-UHFFFAOYSA-N","OH_k298":7.8e-15,"OH_uncert":0.15,"OH_A":2.6e-12,"OH_B":1734,"OH_t_low":260,"OH_t_high":370}
{"cmpd_name":"1,1,1,2,2,4-hexafluorobutane","cmpd_mwt":166.06,"cmpd_formula":"C4H4F6","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"FCCC(C(F)(F)F)(F)F","cmpd_inchi":"InChI=1S/C4H4F6/c5-2-1-3(6,7)4(8,9)10/h1-2H2","cmpd_inchikey":"KSUHRWWSNHJRMY-UHFFFAOYSA-N","OH_k298":4.2e-14,"OH_uncert":0.25,"OH_A":1.7e-12,"OH_B":1108,"OH_t_low":250,"OH_t_high":370}
{"cmpd_name":"3,4-dinitrooxy-1-butene","cmpd_mwt":178.1,"cmpd_formula":"C4H6N2O6","cmpd_type":"unsaturated nitrate","cmpd_smiles":"C=CC(O[N+](=O)[O-])CO[N+](=O)[O-]","cmpd_inchi":"InChI=1S/C4H6N2O6/c1-2-4(12-6(9)10)3-11-5(7)8/h2,4H,1,3H2","cmpd_inchikey":"VKCGYOAZHDYOEZ-UHFFFAOYSA-N","OH_k298":9.3e-12,"OH_uncert":0.3}
{"cmpd_name":"1,4-dinitrooxy-2-butene","cmpd_mwt":178.1,"cmpd_formula":"C4H6N2O6","cmpd_type":"unsaturated nitrate","cmpd_smiles":"[O-][N+](=O)OC/C=C\\CO[N+](=O)[O-]","cmpd_inchi":"InChI=1S/C4H6N2O6/c7-5(8)11-3-1-2-4-12-6(9)10/h1-2H,3-4H2/b2-1-","cmpd_inchikey":"GCQJZAFTGYZGDG-UPHRSURJSA-N","OH_k298":1.4e-11,"OH_uncert":0.43}
{"cmpd_name":"1,4-dinitrooxybutane","cmpd_mwt":180.12,"cmpd_formula":"C4H8N2O6","cmpd_type":"nitrate","cmpd_smiles":"[O-][N+](=O)OCCCCO[N+](=O)[O-]","cmpd_inchi":"InChI=1S/C4H8N2O6/c7-5(8)11-3-1-2-4-12-6(9)10/h1-4H2","cmpd_inchikey":"QELUAJBXJAWSRC-UHFFFAOYSA-N","OH_k298":6.3e-12,"OH_uncert":0.3,"Cl_k298":3.9e-11,"Cl_uncert":0.31}
{"cmpd_name":"2,3-dinitrooxybutane","cmpd_mwt":180.12,"cmpd_formula":"C4H8N2O6","cmpd_type":"nitrate","cmpd_smiles":"CC(C(O[N+](=O)[O-])C)O[N+](=O)[O-]","cmpd_inchi":"InChI=1S/C4H8N2O6/c1-3(11-5(7)8)4(2)12-6(9)10/h3-4H,1-2H3","cmpd_inchikey":"RVDDYBGRQLZMSB-UHFFFAOYSA-N","OH_k298":1.02e-12,"OH_uncert":0.3}
{"cmpd_name":"1,2-dinitrooxybutane","cmpd_mwt":180.12,"cmpd_formula":"C4H8N2O6","cmpd_type":"nitrate","cmpd_smiles":"CCC(O[N+](=O)[O-])CO[N+](=O)[O-]","cmpd_inchi":"InChI=1S/C4H8N2O6/c1-2-4(12-6(9)10)3-11-5(7)8/h4H,2-3H2,1H3","cmpd_inchikey":"CTISQZXTUUHJNC-UHFFFAOYSA-N","OH_k298":1.63e-12,"OH_uncert":0.3}
{"cmpd_name":"1,1,1,3,3,3-hexafluoro-2-methyl-2-propanol","cmpd_mwt":182.06,"cmpd_formula":"C4H4OF6","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"CC(C(F)(F)F)(C(F)(F)F)O","cmpd_inchi":"InChI=1S/C4H4F6O/c1-2(11,3(5,6)7)4(8,9)10/h11H,1H3","cmpd_inchikey":"FQDXJYBXPOMIBX-UHFFFAOYSA-N","OH_k298":7.84e-15,"OH_uncert":0.2,"OH_A":9.19e-18,"OH_B":-2032,"OH_n":10.06,"OH_t_low":230,"OH_t_high":370,"Cl_k298":2.96e-14,"Cl_uncert":0.2,"Cl_A":9.33e-12,"Cl_B":1715,"Cl_n":0,"Cl_t_low":268,"Cl_t_high":363}
{"cmpd_name":"1,1,1,3,3,3-hexafluoro-2-methoxypropane","cmpd_mwt":182.06,"cmpd_formula":"C4H4OF6","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"COC(C(F)(F)F)C(F)(F)F","cmpd_inchi":"InChI=1S/C4H4F6O/c1-11-2(3(5,6)7)4(8,9)10/h2H,1H3","cmpd_inchikey":"VNXYDFNVQBICRO-UHFFFAOYSA-N","OH_k298":2.14e-13,"OH_uncert":0.2,"OH_A":1.24e-12,"OH_B":523.07372,"OH_t_low":253,"OH_t_high":328,"Cl_k298":7.01e-12,"Cl_uncert":0.32}
{"cmpd_name":"1,1,1,2,3,3-hexafluoro-3-methoxypropane","cmpd_mwt":182.06,"cmpd_formula":"C4H4OF6","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"COC(C(C(F)(F)F)F)(F)F","cmpd_inchi":"InChI=1S/C4H4F6O/c1-11-4(9,10)2(5)3(6,7)8/h2H,1H3","cmpd_inchikey":"PKMXTDVNDDDCSY-UHFFFAOYSA-N","OH_k298":2.1e-14,"OH_u_fac":2,"Cl_k298":2.1e-13,"Cl_uncert":0.33,"Cl_A":8.7e-12,"Cl_B":1112,"Cl_t_low":273,"Cl_t_high":363}
{"cmpd_name":"1,1,1-trifluoro-2-(2,2,2-trifluoroethoxy)ethane","cmpd_mwt":182.06,"cmpd_formula":"C4H4OF6","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"FC(COCC(F)(F)F)(F)F","cmpd_inchi":"InChI=1S/C4H4F6O/c5-3(6,7)1-11-2-4(8,9)10/h1-2H2","cmpd_inchikey":"KGPPDNUWZNWPSI-UHFFFAOYSA-N","OH_k298":1.4e-13,"OH_uncert":0.1,"OH_A":2.8e-12,"OH_B":890,"OH_t_low":268,"OH_t_high":409,"Cl_k298":7e-13,"Cl_uncert":0.2}
{"cmpd_name":"3-(difluoromethoxy)-1,1,2,2-tetrafluoropropane","cmpd_mwt":182.06,"cmpd_formula":"C4H4OF6","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"FC(OCC(C(F)F)(F)F)F","cmpd_inchi":"InChI=1S/C4H4F6O/c5-2(6)4(9,10)1-11-3(7)8/h2-3H,1H2","cmpd_inchikey":"PCTQNZRJAGLDPD-UHFFFAOYSA-N","OH_k298":1.6e-14,"OH_uncert":0.2,"OH_A":1.82e-12,"OH_B":1410,"OH_t_low":250,"OH_t_high":430}
{"cmpd_name":"2,2,3,4,4,4-hexafluoro-1-butanol","cmpd_mwt":182.06,"cmpd_formula":"C4H4OF6","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"OCC(C(C(F)(F)F)F)(F)F","cmpd_inchi":"InChI=1S/C4H4F6O/c5-2(4(8,9)10)3(6,7)1-11/h2,11H,1H2","cmpd_inchikey":"LVFXLZRISXUAIL-UHFFFAOYSA-N","OH_k298":1.3e-13,"OH_uncert":0.25,"OH_A":2.26e-12,"OH_B":848,"OH_t_low":250,"OH_t_high":430,"Cl_k298":6.3e-13,"Cl_uncert":0.1,"Cl_A":9.9e-12,"Cl_B":823,"Cl_t_low":273,"Cl_t_high":363}
{"cmpd_name":"2,2,2-trifluoroethyl 2,2,2-trifluoroacetate","cmpd_mwt":196.05,"cmpd_formula":"C4H2O2F6","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"O=C(C(F)(F)F)OCC(F)(F)F","cmpd_inchi":"InChI=1S/C4H2F6O2/c5-3(6,7)1-12-2(11)4(8,9)10/h1H2","cmpd_inchikey":"ZKUJOCJJXCPCFS-UHFFFAOYSA-N","OH_k298":9.4e-14,"OH_uncert":0.26,"Cl_k298":9.4e-14,"Cl_uncert":0.26}
{"cmpd_name":"3,3,4,4,4-pentafluorobutane-1,1,2-triol","cmpd_mwt":196.07,"cmpd_formula":"C4H5O3F5","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"OC(C(C(F)(F)F)(F)F)C(O)O","cmpd_inchi":"InChI=1S/C4H5F5O3/c5-3(6,4(7,8)9)1(10)2(11)12/h1-2,10-12H","cmpd_inchikey":"OWFCLQKQQYPDSB-UHFFFAOYSA-N"}
{"cmpd_name":"2,2,3,3,4,4,4-heptafluorobutanal","cmpd_mwt":198.04,"cmpd_formula":"C4HOF7","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"O=CC(C(C(F)(F)F)(F)F)(F)F","cmpd_inchi":"InChI=1S/C4HF7O/c5-2(6,1-12)3(7,8)4(9,10)11/h1H","cmpd_inchikey":"IQJZGNJYXIIMGP-UHFFFAOYSA-N","OH_k298":5.8e-13,"OH_uncert":0.16,"OH_A":2.05e-12,"OH_B":378,"OH_t_low":252,"OH_t_high":373,"Cl_k298":2.1e-12,"Cl_uncert":0.19}
{"cmpd_name":"(Z)-1,1,1,2,3,4,4,4-octafluorobut-2-ene","cmpd_mwt":200.03,"cmpd_formula":"C4F8","cmpd_type":"unsaturated halogen-containing hydrocarbon (multiple halogens)","cmpd_smiles":"F/C(=C(/C(F)(F)F)\\F)/C(F)(F)F","cmpd_inchi":"InChI=1S/C4F8/c5-1(3(7,8)9)2(6)4(10,11)12/b2-1-","cmpd_inchikey":"WSJULBMCKQTTIG-UPHRSURJSA-N","OH_k298":3.57e-13,"OH_uncert":0.15,"OH_A":2.79e-14,"OH_B":-760,"OH_n":2.61,"OH_t_low":230,"OH_t_high":370,"Cl_k298":7.28e-12,"Cl_uncert":0.15}
{"cmpd_name":"(E)-1,1,1,2,3,4,4,4-octafluorobut-2-ene","cmpd_mwt":200.03,"cmpd_formula":"C4F8","cmpd_type":"unsaturated halogen-containing hydrocarbon (multiple halogens)","cmpd_smiles":"F/C(=C(\\C(F)(F)F)/F)/C(F)(F)F","cmpd_inchi":"InChI=1S/C4F8/c5-1(3(7,8)9)2(6)4(10,11)12/b2-1+","cmpd_inchikey":"WSJULBMCKQTTIG-OWOJBTEDSA-N","OH_k298":5.26e-13,"OH_uncert":0.16,"OH_A":6.75e-14,"OH_B":-612,"OH_n":1.68,"OH_t_low":230,"OH_t_high":370,"Cl_k298":7.87e-12,"Cl_uncert":0.15}
{"cmpd_name":"1,1,1,2,3,3,3-heptafluoro-2-methoxypropane","cmpd_mwt":200.05,"cmpd_formula":"C4H3OF7","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"COC(C(F)(F)F)(C(F)(F)F)F","cmpd_inchi":"InChI=1S/C4H3F7O/c1-12-2(5,3(6,7)8)4(9,10)11/h1H3","cmpd_inchikey":"HRXXERHTOVVTQF-UHFFFAOYSA-N","OH_k298":1.5e-14,"OH_uncert":0.1,"OH_A":1.3e-12,"OH_B":1330,"OH_t_low":250,"OH_t_high":430,"Cl_k298":1.8e-13,"Cl_uncert":0.23}
{"cmpd_name":"1,1,1,2,2,3,3-heptafluoro-3-methoxypropane","cmpd_mwt":200.05,"cmpd_formula":"C4H3OF7","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"COC(C(C(F)(F)F)(F)F)(F)F","cmpd_inchi":"InChI=1S/C4H3F7O/c1-12-4(10,11)2(5,6)3(7,8)9/h1H3","cmpd_inchikey":"NOPJRYAFUXTDLX-UHFFFAOYSA-N","OH_k298":1.1e-14,"OH_uncert":0.16,"OH_A":1.4e-12,"OH_B":1440,"OH_t_low":250,"OH_t_high":430,"Cl_k298":1.17e-13,"Cl_uncert":0.19,"Cl_A":5.19e-13,"Cl_B":445,"Cl_t_low":270,"Cl_t_high":330}
{"cmpd_name":"1,1,2,2-tetrafluoro-1-(2,2,2-trifluoroethoxy)ethane","cmpd_mwt":200.05,"cmpd_formula":"C4H3OF7","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"FC(C(OCC(F)(F)F)(F)F)F","cmpd_inchi":"InChI=1S/C4H3F7O/c5-2(6)4(10,11)12-1-3(7,8)9/h2H,1H2","cmpd_inchikey":"CWIFAKBLLXGZIC-UHFFFAOYSA-N","OH_k298":9.5e-15,"OH_uncert":0.1,"OH_A":1.32e-12,"OH_B":1470,"OH_t_low":250,"OH_t_high":430,"Cl_k298":8.6e-15,"Cl_uncert":0.3,"Cl_A":1.95e-12,"Cl_B":1616,"Cl_t_low":273,"Cl_t_high":363}
{"cmpd_name":"3-(difluoromethoxy)-1,1,1,2,2-pentafluoropropane","cmpd_mwt":200.05,"cmpd_formula":"C4H3OF7","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"FC(OCC(C(F)(F)F)(F)F)F","cmpd_inchi":"InChI=1S/C4H3F7O/c5-2(6)12-1-3(7,8)4(9,10)11/h2H,1H2","cmpd_inchikey":"NKEBKUGEYSHGKA-UHFFFAOYSA-N","OH_k298":1e-14,"OH_uncert":0.3,"OH_A":1.6e-12,"OH_B":1510,"OH_t_low":250,"OH_t_high":430}
{"cmpd_name":"sevoflurane","cmpd_mwt":200.05,"cmpd_formula":"C4H3OF7","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"FCOC(C(F)(F)F)C(F)(F)F","cmpd_inchi":"InChI=1S/C4H3F7O/c5-1-12-2(3(6,7)8)4(9,10)11/h2H,1H2","cmpd_inchikey":"DFEYYRMXOJXZRJ-UHFFFAOYSA-N","OH_k298":3.5e-14,"OH_uncert":0.15,"OH_A":8.77e-13,"OH_B":960,"OH_t_low":241,"OH_t_high":422,"Cl_k298":1.1e-13,"Cl_uncert":0.27}
{"cmpd_name":"2,2,3,3,4,4,4-heptafluoro-1-butanol","cmpd_mwt":200.05,"cmpd_formula":"C4H3OF7","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"OCC(C(C(F)(F)F)(F)F)(F)F","cmpd_inchi":"InChI=1S/C4H3F7O/c5-2(6,1-12)3(7,8)4(9,10)11/h12H,1H2","cmpd_inchikey":"WXJFKAZDSQLPBX-UHFFFAOYSA-N","OH_k298":1e-13,"OH_uncert":0.1,"OH_A":1.15e-12,"OH_B":730,"OH_t_low":290,"OH_t_high":368,"Cl_k298":8.35e-13,"Cl_uncert":0.2,"Cl_A":1.9e-12,"Cl_B":244,"Cl_t_low":298,"Cl_t_high":353}
{"cmpd_name":"1,1,2,2,3,3,4,4-octafluorobutane","cmpd_mwt":202.05,"cmpd_formula":"C4H2F8","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"FC(C(C(C(F)F)(F)F)(F)F)F","cmpd_inchi":"InChI=1S/C4H2F8/c5-1(6)3(9,10)4(11,12)2(7)8/h1-2H","cmpd_inchikey":"LKLFXAVIFCLZQS-UHFFFAOYSA-N","OH_k298":4.3e-15,"OH_uncert":0.2,"OH_A":7.82e-13,"OH_B":1548,"OH_t_low":230,"OH_t_high":420}
{"cmpd_name":"4-bromo-3,3,4,4-tetrafluoro-1-butene","cmpd_mwt":206.96,"cmpd_formula":"C4H3F4Br","cmpd_type":"unsaturated halogen-containing hydrocarbon (multiple halogens)","cmpd_smiles":"C=CC(C(Br)(F)F)(F)F","cmpd_inchi":"InChI=1S/C4H3BrF4/c1-2-3(6,7)4(5,8)9/h2H,1H2","cmpd_inchikey":"GVCWGFZDSIWLMO-UHFFFAOYSA-N","OH_k298":1.7e-12,"OH_uncert":0.1,"OH_A":8.7e-13,"OH_B":-200,"OH_t_low":250,"OH_t_high":370}
{"cmpd_name":"1,1,2,2,3,3,3-heptafluoropropyl formate","cmpd_mwt":214.04,"cmpd_formula":"C4HO2F7","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"O=COC(C(C(F)(F)F)(F)F)(F)F","cmpd_inchi":"InChI=1S/C4HF7O2/c5-2(6,3(7,8)9)4(10,11)13-1-12/h1H","cmpd_inchikey":"QRPXLOVCJSWXTK-UHFFFAOYSA-N","OH_k298":2.02e-14,"OH_uncert":0.25,"OH_A":1.45e-12,"OH_B":1274,"OH_t_low":253,"OH_t_high":328,"Cl_k298":9.1e-15,"Cl_uncert":0.35}
{"cmpd_name":"2,2,3,3,4,4,4-heptafluorobutanoic acid","cmpd_mwt":214.04,"cmpd_formula":"C4HO2F7","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"OC(=O)C(C(C(F)(F)F)(F)F)(F)F","cmpd_inchi":"InChI=1S/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13)","cmpd_inchikey":"YPJUNDFVDDCYIH-UHFFFAOYSA-N","OH_k298":1.5e-13,"OH_uncert":0.3}
{"cmpd_name":"1,1,1,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethane","cmpd_mwt":218.05,"cmpd_formula":"C4H2OF8","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"FC(C(OC(C(F)(F)F)F)(F)F)F","cmpd_inchi":"InChI=1S/C4H2F8O/c5-1(6)4(11,12)13-2(7)3(8,9)10/h1-2H","cmpd_inchikey":"MZCHBFQEZMHILC-UHFFFAOYSA-N","OH_k298":4.1e-15,"OH_uncert":0.3,"OH_A":5.5e-13,"OH_B":1462,"OH_t_low":267,"OH_t_high":407}
{"cmpd_name":"2-(difluoromethoxy)-1,1,1,3,3,3-hexafluoropropane","cmpd_mwt":218.05,"cmpd_formula":"C4H2OF8","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"FC(OC(C(F)(F)F)C(F)(F)F)F","cmpd_inchi":"InChI=1S/C4H2F8O/c5-2(6)13-1(3(7,8)9)4(10,11)12/h1-2H","cmpd_inchikey":"UNIYHTKWMKXESF-UHFFFAOYSA-N","OH_k298":2.8e-15,"OH_uncert":0.2,"OH_A":1.03e-12,"OH_B":1760,"OH_t_low":284,"OH_t_high":398}
{"cmpd_name":"1-(difluoromethoxy)-1,1,2,3,3,3-hexafluoropropane","cmpd_mwt":218.05,"cmpd_formula":"C4H2OF8","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"FC(OC(C(C(F)(F)F)F)(F)F)F","cmpd_inchi":"InChI=1S/C4H2F8O/c5-1(3(8,9)10)4(11,12)13-2(6)7/h1-2H","cmpd_inchikey":"WSIIYENBWBHASS-UHFFFAOYSA-N","OH_k298":1.6e-15,"OH_uncert":0.5,"Cl_k298":6.3e-17,"Cl_uncert":0.3}
{"cmpd_name":"2-bromo-3,3,4,4,4-pentafluoro-1-butene","cmpd_mwt":224.95,"cmpd_formula":"C4H2F5Br","cmpd_type":"unsaturated halogen-containing hydrocarbon (multiple halogens)","cmpd_smiles":"BrC(=C)C(C(F)(F)F)(F)F","cmpd_inchi":"InChI=1S/C4H2BrF5/c1-2(5)3(6,7)4(8,9)10/h1H2","cmpd_inchikey":"AAYAPGNGKQASNS-UHFFFAOYSA-N","OH_k298":3.3e-12,"OH_uncert":0.1,"OH_A":9.5e-13,"OH_B":-370,"OH_t_low":250,"OH_t_high":370,"Cl_k298":8.87e-11,"Cl_uncert":0.2}
{"cmpd_name":"1,2-bis(difluoromethoxy)-1,1,2,2-tetrafluoroethane","cmpd_mwt":234.04,"cmpd_formula":"C4H2O2F8","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"FC(OC(C(OC(F)F)(F)F)(F)F)F","cmpd_inchi":"InChI=1S/C4H2F8O2/c5-1(6)13-3(9,10)4(11,12)14-2(7)8/h1-2H","cmpd_inchikey":"YLKPVUPQPLZCQV-UHFFFAOYSA-N","OH_k298":4.7e-15,"OH_u_fac":1.5}
{"cmpd_name":"1,1,1,2,3,3-hexafluoro-3-(trifluoromethoxy)propane","cmpd_mwt":236.04,"cmpd_formula":"C4HOF9","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"FC(C(OC(F)(F)F)(F)F)C(F)(F)F","cmpd_inchi":"InChI=1S/C4HF9O/c5-1(2(6,7)8)3(9,10)14-4(11,12)13/h1H","cmpd_inchikey":"XDHKPUUGCABIMF-UHFFFAOYSA-N","OH_k298":1.55e-15,"OH_uncert":0.25,"OH_A":4.1e-13,"OH_B":1662,"OH_t_low":270,"OH_t_high":406}
{"cmpd_name":"1,1,1,3,3,3-hexafluoro-2-(trifluoromethoxy)propane","cmpd_mwt":236.04,"cmpd_formula":"C4HOF9","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"FC(OC(C(F)(F)F)C(F)(F)F)(F)F","cmpd_inchi":"InChI=1S/C4HF9O/c5-2(6,7)1(3(8,9)10)14-4(11,12)13/h1H","cmpd_inchikey":"IWMGNKJZYDDBBM-UHFFFAOYSA-N","OH_k298":3e-16,"OH_uncert":0.3,"Cl_k298":1.3e-18,"Cl_u_fac":1.5}
{"cmpd_name":"1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)-2-propanol","cmpd_mwt":236.04,"cmpd_formula":"C4HOF9","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F","cmpd_inchi":"InChI=1S/C4HF9O/c5-2(6,7)1(14,3(8,9)10)4(11,12)13/h14H","cmpd_inchikey":"XZNOAVNRSFURIR-UHFFFAOYSA-N","OH_k298":8.4e-16,"OH_uncert":0.1}
{"cmpd_name":"methylenecyclobutane","cmpd_mwt":68.12,"cmpd_formula":"C5H8","cmpd_type":"cyclic monoalkene","cmpd_smiles":"C=C1CCC1","cmpd_inchi":"InChI=1S/C5H8/c1-5-3-2-4-5/h1-4H2","cmpd_inchikey":"QIRVGKYPAOQVNP-UHFFFAOYSA-N","O3_k298":1.9e-17,"O3_uncert":0.42,"NO3_k298":4.2e-13,"NO3_u_fac":1.5}
{"cmpd_name":"3-methyl-1,2-butadiene","cmpd_mwt":68.12,"cmpd_formula":"C5H8","cmpd_type":"allene","cmpd_smiles":"C=C=C(C)C","cmpd_inchi":"InChI=1S/C5H8/c1-4-5(2)3/h1H2,2-3H3","cmpd_inchikey":"PAKGDPSCXSUALC-UHFFFAOYSA-N","OH_k298":5.7e-11,"OH_uncert":0.3}
{"cmpd_name":"(Z)-1,3-pentadiene","cmpd_mwt":68.12,"cmpd_formula":"C5H8","cmpd_type":"acyclic conjugated dialkene","cmpd_smiles":"C/C=C\\C=C","cmpd_inchi":"InChI=1S/C5H8/c1-3-5-4-2/h3-5H,1H2,2H3/b5-4-","cmpd_inchikey":"PMJHHCWVYXUKFD-PLNGDYQASA-N","OH_k298":1.07e-10,"OH_uncert":0.25,"OH_A":1.67e-11,"OH_B":-555,"OH_t_low":294,"OH_t_high":468,"O3_k298":2.8e-17,"O3_uncert":0.14,"NO3_k298":1.6e-12,"NO3_uncert":0.31}
{"cmpd_name":"(3E)-penta-1,3-diene","cmpd_mwt":68.12,"cmpd_formula":"C5H8","cmpd_type":"acyclic conjugated dialkene","cmpd_smiles":"C/C=C/C=C","cmpd_inchi":"InChI=1S/C5H8/c1-3-5-4-2/h3-5H,1H2,2H3/b5-4+","cmpd_inchikey":"PMJHHCWVYXUKFD-SNAWJCMRSA-N","OH_k298":1.16e-10,"OH_uncert":0.37,"OH_A":1.41e-11,"OH_B":-628,"OH_t_low":294,"OH_t_high":468,"O3_k298":4.31e-17,"O3_A":2.1e-15,"O3_B":1158,"O3_t_low":240,"O3_t_high":324,"NO3_k298":1.8e-12,"NO3_uncert":0.33}
{"cmpd_name":"1,4-pentadiene","cmpd_mwt":68.12,"cmpd_formula":"C5H8","cmpd_type":"acyclic di-/polyalkene","cmpd_smiles":"C=CCC=C","cmpd_inchi":"InChI=1S/C5H8/c1-3-5-4-2/h3-4H,1-2,5H2","cmpd_inchikey":"QYZLKGVUSQXAMU-UHFFFAOYSA-N","OH_k298":5.41e-11,"OH_uncert":0.2,"OH_A":1.04e-11,"OH_B":-492,"OH_t_low":294,"OH_t_high":468,"O3_k298":1.45e-17,"O3_uncert":0.3,"NO3_k298":2.3e-14,"NO3_u_fac":1.5}
{"cmpd_name":"cyclopentene","cmpd_mwt":68.12,"cmpd_formula":"C5H8","cmpd_type":"cyclic monoalkene","cmpd_smiles":"C1CC=CC1","cmpd_inchi":"InChI=1S/C5H8/c1-2-4-5-3-1/h1-2H,3-5H2","cmpd_inchikey":"LPIQUOYDBNQMRZ-UHFFFAOYSA-N","OH_k298":6.7e-11,"OH_uncert":0.35,"O3_k298":5.6e-16,"O3_uncert":0.15,"O3_A":1.78e-15,"O3_B":345,"O3_t_low":270,"O3_t_high":330,"NO3_k298":4.8e-13,"NO3_uncert":0.33,"Cl_k298":3.7e-10,"Cl_uncert":0.19}
{"cmpd_name":"isoprene","cmpd_mwt":68.12,"cmpd_formula":"C5H8","cmpd_type":"acyclic conjugated dialkene","cmpd_smiles":"C=CC(=C)C","cmpd_inchi":"InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3","cmpd_inchikey":"RRHGJUQNOFWUDK-UHFFFAOYSA-N","OH_k298":1e-10,"OH_uncert":0.15,"OH_A":2.7e-11,"OH_B":-390,"OH_t_low":240,"OH_t_high":430,"O3_k298":1.28e-17,"O3_uncert":0.2,"O3_A":1.05e-14,"O3_B":2000,"O3_t_low":240,"O3_t_high":360,"NO3_k298":6.5e-13,"NO3_u_fac":1.4,"NO3_A":2.95e-12,"NO3_B":450,"NO3_t_low":250,"NO3_t_high":390,"Cl_k298":4.1e-10,"Cl_uncert":0.14,"Cl_A":7.6e-11,"Cl_B":-500,"Cl_t_low":233,"Cl_t_high":320}
{"cmpd_name":"1,2-pentadiene","cmpd_mwt":68.12,"cmpd_formula":"C5H8","cmpd_type":"allene","cmpd_smiles":"CCC=C=C","cmpd_inchi":"InChI=1S/C5H8/c1-3-5-4-2/h5H,1,4H2,2H3","cmpd_inchikey":"LVMTVPFRTKXRPH-UHFFFAOYSA-N","OH_k298":3.6e-11,"OH_uncert":0.31}
{"cmpd_name":"(Z/E)-1,3-pentadiene","cmpd_mwt":68.12,"cmpd_formula":"C5H8","cmpd_type":"acyclic conjugated dialkene","cmpd_smiles":"CC=CC=C","cmpd_inchi":"InChI=1S/C5H8/c1-3-5-4-2/h3-5H,1H2,2H3","cmpd_inchikey":"PMJHHCWVYXUKFD-UHFFFAOYSA-N","O3_k298":4.3e-17,"O3_uncert":0.35}
{"cmpd_name":"1-pentyne","cmpd_mwt":68.12,"cmpd_formula":"C5H8","cmpd_type":"alkyne","cmpd_smiles":"CCCC#C","cmpd_inchi":"InChI=1S/C5H8/c1-3-5-4-2/h1H,4-5H2,2H3","cmpd_inchikey":"IBXNCJKFFQIKKY-UHFFFAOYSA-N","OH_k298":9.62e-12,"NO3_k298":6.2e-16,"NO3_uncert":0.5,"NO3_A":2.98e-11,"NO3_B":3212,"NO3_t_low":295,"NO3_t_high":473}
{"cmpd_name":"cyclopentane","cmpd_mwt":70.13,"cmpd_formula":"C5H10","cmpd_type":"cyclic alkane","cmpd_smiles":"C1CCCC1","cmpd_inchi":"InChI=1S/C5H10/c1-2-4-5-3-1/h1-5H2","cmpd_inchikey":"RGSFGYAAUTVSQA-UHFFFAOYSA-N","OH_k298":4.77e-12,"OH_uncert":0.15,"OH_A":1.84e-12,"OH_B":-288,"OH_n":2.13,"OH_t_low":222,"OH_t_high":1341,"NO3_k298":1.45e-16,"NO3_uncert":0.15,"Cl_k298":2.9e-10,"Cl_uncert":0.21,"Cl_A":2.9e-10,"Cl_B":0,"Cl_t_low":249,"Cl_t_high":364}
{"cmpd_name":"3-methyl-1-butene","cmpd_mwt":70.13,"cmpd_formula":"C5H10","cmpd_type":"terminal monoalkene","cmpd_smiles":"C=CC(C)C","cmpd_inchi":"InChI=1S/C5H10/c1-4-5(2)3/h4-5H,1H2,2-3H3","cmpd_inchikey":"YHQXBTXEYZIYOV-UHFFFAOYSA-N","OH_k298":3.18e-11,"OH_uncert":0.2,"OH_A":5.32e-12,"OH_B":-533,"OH_t_low":299,"OH_t_high":423,"O3_k298":7.3e-18,"O3_uncert":0.37,"O3_A":7.24e-14,"O3_B":2741,"O3_t_low":296,"O3_t_high":349,"NO3_k298":1.4e-14,"NO3_uncert":0.29,"Cl_k298":3.29e-10,"Cl_uncert":0.11}
{"cmpd_name":"(Z)-2-pentene","cmpd_mwt":70.13,"cmpd_formula":"C5H10","cmpd_type":"acyclic internal monoalkene","cmpd_smiles":"CC/C=C\\C","cmpd_inchi":"InChI=1S/C5H10/c1-3-5-4-2/h3,5H,4H2,1-2H3/b5-3-","cmpd_inchikey":"QMMOXUPEWRXHJS-HYXAFXHYSA-N","OH_k298":6.5e-11,"OH_uncert":0.31,"O3_k298":1.28e-16,"O3_uncert":0.3,"O3_A":3.7e-15,"O3_B":1002,"O3_t_low":278,"O3_t_high":353,"NO3_k298":6.8e-13,"NO3_u_fac":1.5}
{"cmpd_name":"(E)-2-pentene","cmpd_mwt":70.13,"cmpd_formula":"C5H10","cmpd_type":"acyclic internal monoalkene","cmpd_smiles":"CC/C=C/C","cmpd_inchi":"InChI=1S/C5H10/c1-3-5-4-2/h3,5H,4H2,1-2H3/b5-3+","cmpd_inchikey":"QMMOXUPEWRXHJS-HWKANZROSA-N","OH_k298":6.7e-11,"OH_uncert":0.3,"O3_k298":1.59e-16,"O3_uncert":0.2,"O3_A":7.1e-15,"O3_B":1132,"O3_t_low":278,"O3_t_high":353,"NO3_k298":3.9e-13,"NO3_u_fac":1.5}
{"cmpd_name":"2-methyl-2-butene","cmpd_mwt":70.13,"cmpd_formula":"C5H10","cmpd_type":"acyclic internal monoalkene","cmpd_smiles":"CC=C(C)C","cmpd_inchi":"InChI=1S/C5H10/c1-4-5(2)3/h4H,1-3H3","cmpd_inchikey":"BKOOMYPCSUNDGP-UHFFFAOYSA-N","OH_k298":8.69e-11,"OH_uncert":0.2,"OH_A":1.92e-11,"OH_B":-450,"OH_t_low":299,"OH_t_high":426,"O3_k298":4.03e-16,"O3_uncert":0.35,"O3_A":6.51e-15,"O3_B":829,"O3_t_low":227,"O3_t_high":363,"NO3_k298":9.4e-12,"NO3_uncert":0.35,"Cl_k298":3.8e-10,"Cl_uncert":0.21}
{"cmpd_name":"2-methyl-1-butene","cmpd_mwt":70.13,"cmpd_formula":"C5H10","cmpd_type":"terminal monoalkene","cmpd_smiles":"CCC(=C)C","cmpd_inchi":"InChI=1S/C5H10/c1-4-5(2)3/h2,4H2,1,3H3","cmpd_inchikey":"MHNNAWXXUZQSNM-UHFFFAOYSA-N","OH_k298":6.1e-11,"OH_uncert":0.3,"O3_k298":1.37e-17,"O3_uncert":0.2,"O3_A":6.18e-15,"O3_B":1822,"O3_t_low":278,"O3_t_high":353,"NO3_k298":5e-13,"NO3_u_fac":2,"Cl_k298":3.58e-10,"Cl_uncert":0.11}
{"cmpd_name":"1-pentene","cmpd_mwt":70.13,"cmpd_formula":"C5H10","cmpd_type":"terminal monoalkene","cmpd_smiles":"CCCC=C","cmpd_inchi":"InChI=1S/C5H10/c1-3-5-4-2/h3H,1,4-5H2,2H3","cmpd_inchikey":"YWAKXRMUMFPDSH-UHFFFAOYSA-N","OH_k298":3.22e-11,"OH_uncert":0.15,"OH_A":1.06e-13,"OH_B":-1709.9,"OH_n":3.08,"OH_t_low":262,"OH_t_high":1379,"O3_k298":1.06e-17,"O3_uncert":0.3,"O3_A":2.13e-15,"O3_B":1580,"O3_t_low":240,"O3_t_high":353,"NO3_k298":1.5e-14,"NO3_uncert":0.33,"Cl_k298":4.2e-10,"Cl_uncert":0.19}
{"cmpd_name":"2,2-dimethylpropane","cmpd_mwt":72.15,"cmpd_formula":"C5H12","cmpd_type":"branched alkane","cmpd_smiles":"CC(C)(C)C","cmpd_inchi":"InChI=1S/C5H12/c1-5(2,3)4/h1-4H3","cmpd_inchikey":"CRSOQBOWXPBRES-UHFFFAOYSA-N","OH_k298":9.1e-13,"OH_uncert":0.1,"OH_A":1.3e-12,"OH_B":102,"OH_n":2.1,"OH_t_low":287,"OH_t_high":1259,"Cl_k298":1.1e-10,"Cl_uncert":0.18,"Cl_A":1.1e-10,"Cl_B":0,"Cl_t_low":193,"Cl_t_high":593}
{"cmpd_name":"2-methylbutane","cmpd_mwt":72.15,"cmpd_formula":"C5H12","cmpd_type":"branched alkane","cmpd_smiles":"CCC(C)C","cmpd_inchi":"InChI=1S/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3","cmpd_inchikey":"QWTDNUCVQCZILF-UHFFFAOYSA-N","OH_k298":3.74e-12,"OH_uncert":0.2,"OH_A":1.01e-11,"OH_B":296,"OH_t_low":213,"OH_t_high":407,"NO3_k298":1.7e-16,"NO3_uncert":0.18,"NO3_A":1.5e-12,"NO3_B":2707,"NO3_t_low":298,"NO3_t_high":423,"Cl_k298":2.1e-10,"Cl_uncert":0.14}
{"cmpd_name":"n-pentane","cmpd_mwt":72.15,"cmpd_formula":"C5H12","cmpd_type":"normal alkane","cmpd_smiles":"CCCCC","cmpd_inchi":"InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3","cmpd_inchikey":"OFBQJSOFQDEBGM-UHFFFAOYSA-N","OH_k298":3.76e-12,"OH_uncert":0.1,"OH_A":2.58e-12,"OH_B":-115.8,"OH_n":1.83,"OH_t_low":233,"OH_t_high":1364,"NO3_k298":8.3e-17,"NO3_uncert":0.22,"Cl_k298":2.7e-10,"Cl_uncert":0.15}
{"cmpd_name":"2-methylfuran","cmpd_mwt":82.1,"cmpd_formula":"C5H6O","cmpd_type":"furan","cmpd_smiles":"Cc1ccco1","cmpd_inchi":"InChI=1S/C5H6O/c1-5-3-2-4-6-5/h2-4H,1H3","cmpd_inchikey":"VQKFNUFAXTZWDK-UHFFFAOYSA-N","OH_k298":7e-11,"OH_uncert":0.15,"NO3_k298":2.42e-11,"NO3_uncert":0.15,"Cl_k298":3.9e-10,"Cl_uncert":0.26}
{"cmpd_name":"3-methylfuran","cmpd_mwt":82.1,"cmpd_formula":"C5H6O","cmpd_type":"furan","cmpd_smiles":"Cc1cocc1","cmpd_inchi":"InChI=1S/C5H6O/c1-5-2-3-6-4-5/h2-4H,1H3","cmpd_inchikey":"KJRRQXYWFQKJIP-UHFFFAOYSA-N","OH_k298":9.53e-11,"OH_uncert":0.2,"OH_A":3.37e-11,"OH_B":-310,"OH_t_low":273,"OH_t_high":368,"O3_k298":2e-17,"O3_u_fac":2,"NO3_k298":1.26e-11,"NO3_uncert":0.14,"Cl_k298":4e-10,"Cl_uncert":0.25}
{"cmpd_name":"(E)-3-penten-2-one","cmpd_mwt":84.12,"cmpd_formula":"C5H8O","cmpd_type":"unsaturated ketone","cmpd_smiles":"C/C=C/C(=O)C","cmpd_inchi":"InChI=1S/C5H8O/c1-3-4-5(2)6/h3-4H,1-2H3/b4-3+","cmpd_inchikey":"LABTWGUMFABVFG-ONEGZZNKSA-N","NO3_k298":1e-14,"NO3_uncert":0.5}
{"cmpd_name":"3-methyl-3-buten-2-one","cmpd_mwt":84.12,"cmpd_formula":"C5H8O","cmpd_type":"unsaturated ketone","cmpd_smiles":"CC(=O)C(=C)C","cmpd_inchi":"InChI=1S/C5H8O/c1-4(2)5(3)6/h1H2,2-3H3","cmpd_inchikey":"ZGHFDIIVVIFNPS-UHFFFAOYSA-N","OH_k298":5e-11,"OH_uncert":0.4,"O3_k298":1.18e-17,"O3_uncert":0.18,"NO3_k298":8.3e-15,"NO3_u_fac":1.75,"Cl_k298":2.38e-10,"Cl_uncert":0.11}
{"cmpd_name":"3-methyl-2-butenal","cmpd_mwt":84.12,"cmpd_formula":"C5H8O","cmpd_type":"unsaturated aldehyde","cmpd_smiles":"O=CC=C(C)C","cmpd_inchi":"InChI=1S/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3","cmpd_inchikey":"SEPQTYODOKLVSB-UHFFFAOYSA-N","OH_k298":6.21e-11,"O3_k298":1.82e-18,"O3_uncert":0.14,"Cl_k298":2.74e-10,"Cl_uncert":0.15}
{"cmpd_name":"(E)-2-methyl-2-butenal","cmpd_mwt":84.12,"cmpd_formula":"C5H8O","cmpd_type":"unsaturated aldehyde","cmpd_smiles":"C/C=C(/C=O)\\C","cmpd_inchi":"InChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3/b5-3+","cmpd_inchikey":"ACWQBUSCFPJUPN-HWKANZROSA-N","OH_k298":4.08e-11,"OH_uncert":0.2,"OH_A":6.9e-12,"OH_B":-526,"OH_t_low":263,"OH_t_high":353,"O3_k298":5.34e-18,"O3_uncert":0.14}
{"cmpd_name":"3-penten-2-one","cmpd_mwt":84.12,"cmpd_formula":"C5H8O","cmpd_type":"unsaturated ketone","cmpd_smiles":"CC=CC(=O)C","cmpd_inchi":"InChI=1S/C5H8O/c1-3-4-5(2)6/h3-4H,1-2H3","cmpd_inchikey":"LABTWGUMFABVFG-UHFFFAOYSA-N","OH_k298":5.95e-11,"OH_uncert":0.15,"O3_k298":3.08e-17,"O3_uncert":0.15,"Cl_k298":2.5e-10,"Cl_uncert":0.32}
{"cmpd_name":"5-methyl-2,3-dihydrofuran","cmpd_mwt":84.12,"cmpd_formula":"C5H8O","cmpd_type":"unsaturated ether","cmpd_smiles":"CC1=CCCO1","cmpd_inchi":"InChI=1S/C5H8O/c1-5-3-2-4-6-5/h3H,2,4H2,1H3","cmpd_inchikey":"BGCWDXXJMUHZHE-UHFFFAOYSA-N","OH_k298":2.18e-10,"OH_uncert":0.1,"O3_k298":3.5e-15,"O3_uncert":0.4,"NO3_k298":1.68e-10,"NO3_uncert":0.3}
{"cmpd_name":"1-penten-3-one","cmpd_mwt":84.12,"cmpd_formula":"C5H8O","cmpd_type":"unsaturated ketone","cmpd_smiles":"CCC(=O)C=C","cmpd_inchi":"InChI=1S/C5H8O/c1-3-5(6)4-2/h3H,1,4H2,2H3","cmpd_inchikey":"JLIDVCMBCGBIEY-UHFFFAOYSA-N","OH_k298":2.62e-11,"OH_uncert":0.15,"OH_A":4.77e-12,"OH_B":-507,"OH_t_low":263,"OH_t_high":353,"O3_k298":6e-18,"O3_uncert":0.4,"NO3_k298":9.9e-17,"NO3_uncert":0.28,"Cl_k298":2.9e-10,"Cl_uncert":0.41}
{"cmpd_name":"(E)-2-pentenal","cmpd_mwt":84.12,"cmpd_formula":"C5H8O","cmpd_type":"unsaturated aldehyde","cmpd_smiles":"CC/C=C/C=O","cmpd_inchi":"InChI=1S/C5H8O/c1-2-3-4-5-6/h3-5H,2H2,1H3/b4-3+","cmpd_inchikey":"DTCCTIQRPGSLPT-ONEGZZNKSA-N","OH_k298":4.4e-11,"OH_uncert":0.3,"OH_A":7.9e-12,"OH_B":-510,"OH_t_low":244,"OH_t_high":374,"O3_k298":1.45e-18,"O3_uncert":0.15,"O3_A":1.63e-16,"O3_B":1406,"O3_t_low":273,"O3_t_high":353,"NO3_k298":1.7e-14,"NO3_uncert":0.4,"Cl_k298":1.92e-10,"Cl_uncert":0.46}
{"cmpd_name":"cyclopentanone","cmpd_mwt":84.12,"cmpd_formula":"C5H8O","cmpd_type":"ketone","cmpd_smiles":"O=C1CCCC1","cmpd_inchi":"InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2","cmpd_inchikey":"BGTOWKSIORTVQH-UHFFFAOYSA-N","OH_k298":2.9e-12,"OH_uncert":0.35,"Cl_k298":1.1e-10,"Cl_uncert":0.18}
{"cmpd_name":"cyclobutanecarbaldehde","cmpd_mwt":84.12,"cmpd_formula":"C5H8O","cmpd_type":"aldehyde","cmpd_smiles":"O=CC1CCC1","cmpd_inchi":"InChI=1S/C5H8O/c6-4-5-2-1-3-5/h4-5H,1-3H2","cmpd_inchikey":"INVYSLWXPIEDIQ-UHFFFAOYSA-N","OH_k298":2.63e-11,"OH_uncert":0.4,"NO3_k298":2.06e-14,"NO3_uncert":0.3}
{"cmpd_name":"oxane","cmpd_mwt":86.13,"cmpd_formula":"C5H10O","cmpd_type":"ether","cmpd_smiles":"C1CCCOC1","cmpd_inchi":"InChI=1S/C5H10O/c1-2-4-6-5-3-1/h1-5H2","cmpd_inchikey":"DHXVGJBLRPWPCS-UHFFFAOYSA-N","OH_k298":1.2e-11,"OH_uncert":0.17,"OH_A":7.8e-12,"OH_B":-136,"OH_t_low":263,"OH_t_high":372,"Cl_k298":2.26e-10,"Cl_uncert":0.16}
{"cmpd_name":"3-methyl-3-buten-1-ol","cmpd_mwt":86.13,"cmpd_formula":"C5H10O","cmpd_type":"unsaturated alcohol","cmpd_smiles":"CC(=C)CCO","cmpd_inchi":"InChI=1S/C5H10O/c1-5(2)3-4-6/h6H,1,3-4H2,2H3","cmpd_inchikey":"CPJRRXSHAYUTGL-UHFFFAOYSA-N","OH_k298":9.4e-11,"OH_uncert":0.15,"OH_A":6.1e-12,"OH_B":-814,"OH_t_low":263,"OH_t_high":369,"O3_k298":6.8e-18,"O3_uncert":0.19,"NO3_k298":2.6e-13,"NO3_uncert":0.3,"Cl_k298":4.27e-10,"Cl_uncert":0.35}
{"cmpd_name":"2,2-dimethylpropanal","cmpd_mwt":86.13,"cmpd_formula":"C5H10O","cmpd_type":"aldehyde","cmpd_smiles":"O=CC(C)(C)C","cmpd_inchi":"InChI=1S/C5H10O/c1-5(2,3)4-6/h4H,1-3H3","cmpd_inchikey":"FJJYHTVHBVXEEQ-UHFFFAOYSA-N","OH_k298":2.78e-11,"OH_uncert":0.2,"OH_A":5.3e-12,"OH_B":-494,"OH_t_low":243,"OH_t_high":425,"NO3_k298":2.4e-14,"NO3_uncert":0.2,"Cl_k298":1.42e-10,"Cl_uncert":0.2}
{"cmpd_name":"2-methyl-3-buten-2-ol","cmpd_mwt":86.13,"cmpd_formula":"C5H10O","cmpd_type":"unsaturated alcohol","cmpd_smiles":"C=CC(O)(C)C","cmpd_inchi":"InChI=1S/C5H10O/c1-4-5(2,3)6/h4,6H,1H2,2-3H3","cmpd_inchikey":"HNVRRHSXBLFLIG-UHFFFAOYSA-N","OH_k298":6.3e-11,"OH_uncert":0.26,"OH_A":8.1e-12,"OH_B":-610,"OH_t_low":230,"OH_t_high":300,"O3_k298":1e-17,"O3_u_fac":1.6,"NO3_k298":1.2e-14,"NO3_u_fac":1.6,"NO3_A":4.6e-14,"NO3_B":400,"NO3_t_low":260,"NO3_t_high":400,"Cl_k298":3.01e-10,"Cl_uncert":0.3}
{"cmpd_name":"3-methyl-2-buten-1-ol","cmpd_mwt":86.13,"cmpd_formula":"C5H10O","cmpd_type":"unsaturated alcohol","cmpd_smiles":"OCC=C(C)C","cmpd_inchi":"InChI=1S/C5H10O/c1-5(2)3-4-6/h3,6H,4H2,1-2H3","cmpd_inchikey":"ASUAYTHWZCLXAN-UHFFFAOYSA-N","OH_k298":1.6e-10,"OH_uncert":0.25,"NO3_k298":9.6e-13,"NO3_uncert":0.4,"Cl_k298":4.49e-10,"Cl_uncert":0.4,"Cl_A":4.49e-10,"Cl_B":0,"Cl_t_low":257,"Cl_t_high":299}
{"cmpd_name":"3-methyl-2-butanone","cmpd_mwt":86.13,"cmpd_formula":"C5H10O","cmpd_type":"ketone","cmpd_smiles":"CC(=O)C(C)C","cmpd_inchi":"InChI=1S/C5H10O/c1-4(2)5(3)6/h4H,1-3H3","cmpd_inchikey":"SYBYTAAJFKOIEJ-UHFFFAOYSA-N","OH_k298":3e-12,"OH_uncert":0.4,"OH_A":1.45e-12,"OH_B":-219,"OH_t_low":253,"OH_t_high":372,"Cl_k298":6.8e-11,"Cl_uncert":0.1}
{"cmpd_name":"3-methylbutanal","cmpd_mwt":86.13,"cmpd_formula":"C5H10O","cmpd_type":"aldehyde","cmpd_smiles":"O=CCC(C)C","cmpd_inchi":"InChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3","cmpd_inchikey":"YGHRJJRRZDOVPD-UHFFFAOYSA-N","OH_k298":2.59e-11,"OH_uncert":0.2,"NO3_k298":2.19e-14,"NO3_uncert":0.3,"NO3_A":4.9e-11,"NO3_B":2300,"NO3_t_low":298,"NO3_t_high":433,"Cl_k298":2.07e-10,"Cl_u_fac":1.3}
{"cmpd_name":"(Z)-2-penten-1-ol","cmpd_mwt":86.13,"cmpd_formula":"C5H10O","cmpd_type":"unsaturated alcohol","cmpd_smiles":"CC/C=C\\CO","cmpd_inchi":"InChI=1S/C5H10O/c1-2-3-4-5-6/h3-4,6H,2,5H2,1H3/b4-3-","cmpd_inchikey":"BTSIZIIPFNVMHF-ARJAWSKDSA-N","OH_k298":1.17e-10,"OH_uncert":0.15,"O3_k298":1.35e-16,"O3_uncert":0.35,"NO3_k298":1.56e-13,"NO3_uncert":0.3,"Cl_k298":3.3e-10,"Cl_uncert":0.15}
{"cmpd_name":"2-methyloxolane","cmpd_mwt":86.13,"cmpd_formula":"C5H10O","cmpd_type":"ether","cmpd_smiles":"CC1CCCO1","cmpd_inchi":"InChI=1S/C5H10O/c1-5-3-2-4-6-5/h5H,2-4H2,1H3","cmpd_inchikey":"JWUJQDFVADABEY-UHFFFAOYSA-N","OH_k298":2.46e-11,"OH_uncert":0.2,"OH_A":2.57e-12,"OH_B":-673,"OH_t_low":240,"OH_t_high":400,"Cl_k298":2.65e-10,"Cl_uncert":0.16}
{"cmpd_name":"3-pentanone","cmpd_mwt":86.13,"cmpd_formula":"C5H10O","cmpd_type":"ketone","cmpd_smiles":"CCC(=O)CC","cmpd_inchi":"InChI=1S/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3","cmpd_inchikey":"FDPIMTJIUBPUKL-UHFFFAOYSA-N","OH_k298":2e-12,"OH_uncert":0.3,"Cl_k298":8e-11,"Cl_uncert":0.15,"Cl_A":6.6e-11,"Cl_B":-58,"Cl_t_low":210,"Cl_t_high":440}
{"cmpd_name":"2-methylbutanal","cmpd_mwt":86.13,"cmpd_formula":"C5H10O","cmpd_type":"aldehyde","cmpd_smiles":"CC(C=O)CC","cmpd_inchi":"InChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3","cmpd_inchikey":"BYGQBDHUGHBGMD-UHFFFAOYSA-N","OH_k298":3.33e-11,"OH_uncert":0.4,"NO3_k298":2.67e-14,"NO3_uncert":0.3,"NO3_A":3e-11,"NO3_B":2100,"NO3_t_low":298,"NO3_t_high":433}
{"cmpd_name":"1-penten-3-ol","cmpd_mwt":86.13,"cmpd_formula":"C5H10O","cmpd_type":"unsaturated alcohol","cmpd_smiles":"CCC(C=C)O","cmpd_inchi":"InChI=1S/C5H10O/c1-3-5(6)4-2/h3,5-6H,1,4H2,2H3","cmpd_inchikey":"VHVMXWZXFBOANQ-UHFFFAOYSA-N","OH_k298":6.33e-11,"OH_uncert":0.15,"OH_A":7.11e-12,"OH_B":-651.21892,"OH_t_low":263,"OH_t_high":353,"O3_k298":1.69e-17,"O3_uncert":0.15,"NO3_k298":1.4e-14,"NO3_uncert":0.43,"Cl_k298":2.74e-10,"Cl_uncert":0.35}
{"cmpd_name":"2-penten-1-ol","cmpd_mwt":86.13,"cmpd_formula":"C5H10O","cmpd_type":"unsaturated alcohol","cmpd_smiles":"CCC=CCO","cmpd_inchi":"InChI=1S/C5H10O/c1-2-3-4-5-6/h3-4,6H,2,5H2,1H3","cmpd_inchikey":"BTSIZIIPFNVMHF-UHFFFAOYSA-N"}
{"cmpd_name":"2-pentanone","cmpd_mwt":86.13,"cmpd_formula":"C5H10O","cmpd_type":"ketone","cmpd_smiles":"CCCC(=O)C","cmpd_inchi":"InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3","cmpd_inchikey":"XNLICIUVMPYHGG-UHFFFAOYSA-N","OH_k298":4.1e-12,"OH_uncert":0.3,"OH_A":3.8e-13,"OH_B":-705,"OH_t_low":248,"OH_t_high":323,"Cl_k298":1.16e-10,"Cl_uncert":0.29}
{"cmpd_name":"n-pentanal","cmpd_mwt":86.13,"cmpd_formula":"C5H10O","cmpd_type":"aldehyde","cmpd_smiles":"CCCCC=O","cmpd_inchi":"InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3","cmpd_inchikey":"HGBOYTHUEUWSSQ-UHFFFAOYSA-N","OH_k298":2.66e-11,"OH_uncert":0.15,"OH_A":8.6e-12,"OH_B":-336,"OH_t_low":243,"OH_t_high":410,"NO3_k298":1.62e-14,"NO3_uncert":0.2,"Cl_k298":2.4e-10,"Cl_uncert":0.15,"Cl_A":5.3e-11,"Cl_B":-450,"Cl_t_low":265,"Cl_t_high":381}
{"cmpd_name":"1-ethenoxypropane","cmpd_mwt":86.13,"cmpd_formula":"C5H10O","cmpd_type":"unsaturated ether","cmpd_smiles":"CCCOC=C","cmpd_inchi":"InChI=1S/C5H10O/c1-3-5-6-4-2/h4H,2-3,5H2,1H3","cmpd_inchikey":"OVGRCEFMXPHEBL-UHFFFAOYSA-N","OH_k298":1e-10,"OH_uncert":0.15,"OH_A":9.3e-12,"OH_B":-708,"OH_t_low":233,"OH_t_high":373,"O3_k298":2.3e-16,"O3_uncert":0.39,"NO3_k298":1.7e-12,"NO3_uncert":0.31,"Cl_k298":4.23e-10,"Cl_uncert":0.2,"Cl_A":1.9e-09,"Cl_B":450,"Cl_t_low":253,"Cl_t_high":298}
{"cmpd_name":"1-ethoxy-1-propene","cmpd_mwt":86.13,"cmpd_formula":"C5H10O","cmpd_type":"unsaturated ether","cmpd_smiles":"CCOC=CC","cmpd_inchi":"InChI=1S/C5H10O/c1-3-5-6-4-2/h3,5H,4H2,1-2H3","cmpd_inchikey":"XDHOEHJVXXTEDV-UHFFFAOYSA-N"}
{"cmpd_name":"cyclopentanol","cmpd_mwt":86.13,"cmpd_formula":"C5H10O","cmpd_type":"alcohol or glycol","cmpd_smiles":"OC1CCCC1","cmpd_inchi":"InChI=1S/C5H10O/c6-5-3-1-2-4-5/h5-6H,1-4H2","cmpd_inchikey":"XCIXKGXIYUWCLL-UHFFFAOYSA-N","OH_k298":1.1e-11,"OH_uncert":0.2}
{"cmpd_name":"2,2-dimethyl-1-propanol","cmpd_mwt":88.15,"cmpd_formula":"C5H12O","cmpd_type":"alcohol or glycol","cmpd_smiles":"OCC(C)(C)C","cmpd_inchi":"InChI=1S/C5H12O/c1-5(2,3)4-6/h6H,4H2,1-3H3","cmpd_inchikey":"KPSSIOMAKSHJJG-UHFFFAOYSA-N","OH_k298":5.49e-12,"OH_uncert":0.2,"OH_A":5e-12,"OH_B":-28,"OH_t_low":293,"OH_t_high":377}
{"cmpd_name":"3-methyl-2-butanol","cmpd_mwt":88.15,"cmpd_formula":"C5H12O","cmpd_type":"alcohol or glycol","cmpd_smiles":"CC(C(C)C)O","cmpd_inchi":"InChI=1S/C5H12O/c1-4(2)5(3)6/h4-6H,1-3H3","cmpd_inchikey":"MXLMTQWGSQIYOW-UHFFFAOYSA-N","OH_k298":1.19e-11,"OH_uncert":0.15,"OH_A":2.5e-12,"OH_B":-464,"OH_t_low":254,"OH_t_high":373,"Cl_k298":1.2e-10,"Cl_uncert":0.25,"Cl_A":6.6e-11,"Cl_B":-177,"Cl_t_low":267,"Cl_t_high":384}
{"cmpd_name":"3-methyl-1-butanol","cmpd_mwt":88.15,"cmpd_formula":"C5H12O","cmpd_type":"alcohol or glycol","cmpd_smiles":"OCCC(C)C","cmpd_inchi":"InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3","cmpd_inchikey":"PHTQWCKDNZKARW-UHFFFAOYSA-N","OH_k298":1.39e-11,"OH_uncert":0.15,"OH_A":1.5e-12,"OH_B":-664,"OH_t_low":263,"OH_t_high":368,"NO3_k298":2.28e-15,"NO3_uncert":0.3,"Cl_k298":2.5e-10,"Cl_uncert":0.2}
{"cmpd_name":"2-methyl-2-butanol","cmpd_mwt":88.15,"cmpd_formula":"C5H12O","cmpd_type":"alcohol or glycol","cmpd_smiles":"CCC(O)(C)C","cmpd_inchi":"InChI=1S/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3","cmpd_inchikey":"MSXVEPNJUHWQHW-UHFFFAOYSA-N","OH_k298":3.42e-12,"OH_uncert":0.3,"OH_A":2e-12,"OH_B":-160,"OH_t_low":263,"OH_t_high":354,"Cl_k298":7.3e-11,"Cl_uncert":0.25,"Cl_A":2.4e-11,"Cl_B":-331,"Cl_t_low":267,"Cl_t_high":384}
{"cmpd_name":"3-pentanol","cmpd_mwt":88.15,"cmpd_formula":"C5H12O","cmpd_type":"alcohol or glycol","cmpd_smiles":"CCC(CC)O","cmpd_inchi":"InChI=1S/C5H12O/c1-3-5(6)4-2/h5-6H,3-4H2,1-2H3","cmpd_inchikey":"AQIXEPGDORPWBJ-UHFFFAOYSA-N","OH_k298":1.3e-11,"OH_uncert":0.15,"Cl_k298":2e-10,"Cl_uncert":0.25}
{"cmpd_name":"2-pentanol","cmpd_mwt":88.15,"cmpd_formula":"C5H12O","cmpd_type":"alcohol or glycol","cmpd_smiles":"CCCC(O)C","cmpd_inchi":"InChI=1S/C5H12O/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3","cmpd_inchikey":"JYVLIDXNZAXMDK-UHFFFAOYSA-N","OH_k298":1.1e-11,"OH_uncert":0.2,"Cl_k298":2.2e-10,"Cl_uncert":0.27}
{"cmpd_name":"1-pentanol","cmpd_mwt":88.15,"cmpd_formula":"C5H12O","cmpd_type":"alcohol or glycol","cmpd_smiles":"CCCCCO","cmpd_inchi":"InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3","cmpd_inchikey":"AMQJEAYHLZJPGS-UHFFFAOYSA-N","OH_k298":1.1e-11,"OH_uncert":0.15,"Cl_k298":2.4e-10,"Cl_uncert":0.17}
{"cmpd_name":"1-methoxybutane","cmpd_mwt":88.15,"cmpd_formula":"C5H12O","cmpd_type":"ether","cmpd_smiles":"CCCCOC","cmpd_inchi":"InChI=1S/C5H12O/c1-3-4-5-6-2/h3-5H2,1-2H3","cmpd_inchikey":"CXBDYQVECUFKRK-UHFFFAOYSA-N","OH_k298":1.45e-11,"OH_uncert":0.25,"OH_A":1.01e-11,"OH_B":-107,"OH_t_low":247,"OH_t_high":353,"NO3_k298":1.88e-15,"NO3_uncert":0.4,"Cl_k298":2.86e-10,"Cl_uncert":0.2}
{"cmpd_name":"methyl t-butyl ether","cmpd_mwt":88.15,"cmpd_formula":"C5H12O","cmpd_type":"ether","cmpd_smiles":"COC(C)(C)C","cmpd_inchi":"InChI=1S/C5H12O/c1-5(2,3)6-4/h1-4H3","cmpd_inchikey":"BZLVMXJERCGZMT-UHFFFAOYSA-N","OH_k298":3.1e-12,"OH_uncert":0.16,"OH_A":1.87e-13,"OH_B":-843,"OH_n":3.34,"OH_t_low":231,"OH_t_high":753,"NO3_k298":7e-16,"NO3_uncert":0.5,"NO3_A":2.5e-12,"NO3_B":2435,"NO3_t_low":258,"NO3_t_high":373,"Cl_k298":1.5e-10,"Cl_uncert":0.15}
{"cmpd_name":"furfural","cmpd_mwt":96.08,"cmpd_formula":"C5H4O2","cmpd_type":"unsaturated non-aromatic oxygenate","cmpd_smiles":"O=Cc1ccco1","cmpd_inchi":"InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H","cmpd_inchikey":"HYBBIBNJHNGZAN-UHFFFAOYSA-N","OH_k298":3.5e-11,"OH_uncert":0.31,"Cl_k298":3.5e-11,"Cl_uncert":0.31}
{"cmpd_name":"3-furfural","cmpd_mwt":96.08,"cmpd_formula":"C5H4O2","cmpd_type":"unsaturated non-aromatic oxygenate","cmpd_smiles":"O=Cc1cocc1","cmpd_inchi":"InChI=1S/C5H4O2/c6-3-5-1-2-7-4-5/h1-4H","cmpd_inchikey":"AZVSIHIBYRHSLB-UHFFFAOYSA-N","OH_k298":4.9e-11,"OH_uncert":0.31,"NO3_k298":3.41e-12,"NO3_uncert":0.3,"Cl_k298":4.9e-11,"Cl_uncert":0.31}
{"cmpd_name":"(Z/E)-4-oxo-2-pentenal","cmpd_mwt":98.1,"cmpd_formula":"C5H6O2","cmpd_type":"unsaturated non-aromatic oxygenate","cmpd_smiles":"O=CC=CC(=O)C","cmpd_inchi":"InChI=1S/C5H6O2/c1-5(7)3-2-4-6/h2-4H,1H3","cmpd_inchikey":"GBLMMVFQENXAFZ-UHFFFAOYSA-N","OH_k298":6.2e-11,"OH_u_fac":1.6,"O3_k298":4.8e-18,"O3_uncert":0.4}
{"cmpd_name":"5-methyl-3H-furan-2-one","cmpd_mwt":98.1,"cmpd_formula":"C5H6O2","cmpd_type":"unsaturated ester","cmpd_smiles":"O=C1CC=C(O1)C","cmpd_inchi":"InChI=1S/C5H6O2/c1-4-2-3-5(6)7-4/h2H,3H2,1H3","cmpd_inchikey":"QOTQFLOTGBBMEX-UHFFFAOYSA-N","OH_k298":6.78e-11,"OH_uncert":0.25,"NO3_k298":3.01e-12,"NO3_uncert":0.2}
{"cmpd_name":"1-methyl-2-pyrrolidone","cmpd_mwt":99.13,"cmpd_formula":"C5H9NO","cmpd_type":"amine","cmpd_smiles":"O=C1CCCN1C","cmpd_inchi":"InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3","cmpd_inchikey":"SECXISVLQFMRJM-UHFFFAOYSA-N","OH_k298":2.3e-11,"OH_uncert":0.22,"NO3_k298":1.5e-13,"NO3_uncert":0.3,"NO3_A":6.1e-11,"NO3_B":1792,"NO3_t_low":296,"NO3_t_high":353}
{"cmpd_name":"isopropenyl acetate","cmpd_mwt":100.12,"cmpd_formula":"C5H8O2","cmpd_type":"unsaturated ester","cmpd_smiles":"CC(=C)OC(=O)C","cmpd_inchi":"InChI=1S/C5H8O2/c1-4(2)7-5(3)6/h1H2,2-3H3","cmpd_inchikey":"HETCEOQFVDFGSY-UHFFFAOYSA-N","OH_k298":6.72e-11,"OH_uncert":0.2,"OH_A":4.36e-12,"OH_B":-815,"OH_t_low":243,"OH_t_high":372,"O3_k298":7e-19,"O3_uncert":0.43,"NO3_k298":2.23e-14,"NO3_uncert":0.3,"Cl_k298":4.44e-10,"Cl_uncert":0.25}
{"cmpd_name":"oxopentanal","cmpd_mwt":100.12,"cmpd_formula":"C5H8O2","cmpd_type":"saturated mixed oxygenate","cmpd_smiles":"O=CCCC(=O)C","cmpd_inchi":"InChI=1S/C5H8O2/c1-5(7)3-2-4-6/h4H,2-3H2,1H3","cmpd_inchikey":"KEHNRUNQZGRQHU-UHFFFAOYSA-N","OH_k298":1.2e-11,"OH_uncert":0.42,"NO3_k298":3.1e-15,"NO3_uncert":0.4}
{"cmpd_name":"allyl acetate","cmpd_mwt":100.12,"cmpd_formula":"C5H8O2","cmpd_type":"unsaturated ester","cmpd_smiles":"CC(=O)OCC=C","cmpd_inchi":"InChI=1S/C5H8O2/c1-3-4-7-5(2)6/h3H,1,4H2,2H3","cmpd_inchikey":"FWZUNOYOVVKUNF-UHFFFAOYSA-N","OH_k298":2.82e-11,"OH_uncert":0.15,"OH_A":2.41e-12,"OH_B":-732,"OH_t_low":243,"OH_t_high":372,"O3_k298":2.15e-18,"O3_uncert":0.23,"NO3_k298":1.1e-14,"NO3_uncert":0.4,"Cl_k298":1.9e-10,"Cl_uncert":0.45}
{"cmpd_name":"4-hydroxy-3-penten-2-one","cmpd_mwt":100.12,"cmpd_formula":"C5H8O2","cmpd_type":"unsaturated non-aromatic oxygenate","cmpd_smiles":"CC(=CC(=O)C)O","cmpd_inchi":"InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3,6H,1-2H3","cmpd_inchikey":"POILWHVDKZOXJZ-UHFFFAOYSA-N","OH_k298":9e-11,"OH_uncert":0.2,"OH_A":3.3e-12,"OH_B":-985,"OH_t_low":285,"OH_t_high":310}
{"cmpd_name":"gamma-valerolactone","cmpd_mwt":100.12,"cmpd_formula":"C5H8O2","cmpd_type":"ester","cmpd_smiles":"CC1CCC(=O)O1","cmpd_inchi":"InChI=1S/C5H8O2/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3","cmpd_inchikey":"GAEKPEKOJKCEMS-UHFFFAOYSA-N","OH_k298":2.91e-12,"OH_uncert":0.25,"Cl_k298":3.41e-11,"Cl_uncert":0.48}
{"cmpd_name":"3-methyloxolan-2-one","cmpd_mwt":100.12,"cmpd_formula":"C5H8O2","cmpd_type":"ester","cmpd_smiles":"O=C1OCCC1C","cmpd_inchi":"InChI=1S/C5H8O2/c1-4-2-3-7-5(4)6/h4H,2-3H2,1H3","cmpd_inchikey":"QGLBZNZGBLRJGS-UHFFFAOYSA-N","OH_k298":1.81e-12,"Cl_k298":3.42e-11,"Cl_uncert":0.18}
{"cmpd_name":"vinyl propanoate","cmpd_mwt":100.12,"cmpd_formula":"C5H8O2","cmpd_type":"unsaturated ester","cmpd_smiles":"CCC(=O)OC=C","cmpd_inchi":"InChI=1S/C5H8O2/c1-3-5(6)7-4-2/h4H,2-3H2,1H3","cmpd_inchikey":"UIWXSTHGICQLQT-UHFFFAOYSA-N","OH_k298":2.46e-11,"OH_uncert":0.11,"O3_k298":5.3e-18,"O3_uncert":0.25,"Cl_k298":2.06e-10,"Cl_uncert":0.3}
{"cmpd_name":"2-pentenoic acid","cmpd_mwt":100.12,"cmpd_formula":"C5H8O2","cmpd_type":"unsaturated non-aromatic oxygenate","cmpd_smiles":"CCC=CC(=O)O","cmpd_inchi":"InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h3-4H,2H2,1H3,(H,6,7)","cmpd_inchikey":"YIYBQIKDCADOSF-UHFFFAOYSA-N","O3_k298":3.1e-18,"O3_uncert":0.1}
{"cmpd_name":"ethyl acrylate","cmpd_mwt":100.12,"cmpd_formula":"C5H8O2","cmpd_type":"unsaturated ester","cmpd_smiles":"CCOC(=O)C=C","cmpd_inchi":"InChI=1S/C5H8O2/c1-3-5(6)7-4-2/h3H,1,4H2,2H3","cmpd_inchikey":"JIGUQPWFLRLWPJ-UHFFFAOYSA-N","OH_k298":1.59e-11,"OH_uncert":0.2,"OH_A":2.5e-12,"OH_B":-552,"OH_t_low":255,"OH_t_high":374,"O3_k298":1.3e-18,"O3_uncert":0.1,"NO3_k298":1.6e-16,"NO3_uncert":0.38,"Cl_k298":2.18e-10,"Cl_uncert":0.34}
{"cmpd_name":"(E)-4-methoxybut-3-en-2-one","cmpd_mwt":100.12,"cmpd_formula":"C5H8O2","cmpd_type":"unsaturated non-aromatic oxygenate","cmpd_smiles":"CO/C=C/C(=O)C","cmpd_inchi":"InChI=1S/C5H8O2/c1-5(6)3-4-7-2/h3-4H,1-2H3/b4-3+","cmpd_inchikey":"VLLHEPHWWIDUSS-ONEGZZNKSA-N","OH_k298":1.28e-10,"OH_uncert":0.15}
{"cmpd_name":"methyl crotonate","cmpd_mwt":100.12,"cmpd_formula":"C5H8O2","cmpd_type":"unsaturated ester","cmpd_smiles":"C/C=C/C(=O)OC","cmpd_inchi":"InChI=1S/C5H8O2/c1-3-4-5(6)7-2/h3-4H,1-2H3/b4-3+","cmpd_inchikey":"MCVVUJPXSBQTRZ-ONEGZZNKSA-N","OH_k298":3.92e-11,"OH_uncert":0.25,"OH_A":3.27e-12,"OH_B":-740,"OH_t_low":288,"OH_t_high":314,"O3_k298":5.18e-18,"O3_uncert":0.2,"NO3_k298":1.85e-15,"NO3_uncert":0.3,"Cl_k298":2.1e-10,"Cl_uncert":0.2}
{"cmpd_name":"methyl methacrylate","cmpd_mwt":100.12,"cmpd_formula":"C5H8O2","cmpd_type":"unsaturated ester","cmpd_smiles":"COC(=O)C(=C)C","cmpd_inchi":"InChI=1S/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3","cmpd_inchikey":"VVQNEPGJFQJSBK-UHFFFAOYSA-N","OH_k298":4.07e-11,"OH_uncert":0.2,"OH_A":2.68e-12,"OH_B":-811,"OH_t_low":255,"OH_t_high":351,"O3_k298":6.55e-18,"O3_uncert":0.15,"NO3_k298":3.29e-15,"NO3_uncert":0.15,"Cl_k298":2.54e-10,"Cl_uncert":0.3}
{"cmpd_name":"4-methoxy-3-buten-2-one","cmpd_mwt":100.12,"cmpd_formula":"C5H8O2","cmpd_type":"unsaturated non-aromatic oxygenate","cmpd_smiles":"COC=CC(=O)C","cmpd_inchi":"InChI=1S/C5H8O2/c1-5(6)3-4-7-2/h3-4H,1-2H3","cmpd_inchikey":"VLLHEPHWWIDUSS-UHFFFAOYSA-N","O3_k298":1.3e-17,"O3_uncert":0.31}
{"cmpd_name":"N,N-dimethylpropanamide","cmpd_mwt":101.15,"cmpd_formula":"C5H11NO","cmpd_type":"amine","cmpd_smiles":"CCC(=O)N(C)C","cmpd_inchi":"InChI=1S/C5H11NO/c1-4-5(7)6(2)3/h4H2,1-3H3","cmpd_inchikey":"MBHINSULENHCMF-UHFFFAOYSA-N","OH_k298":2.09e-11,"OH_A":3.54e-12,"OH_B":-530,"OH_t_low":300,"OH_t_high":384,"NO3_k298":1.4e-14,"NO3_uncert":0.3,"NO3_A":1.2e-10,"NO3_B":2691,"NO3_t_low":273,"NO3_t_high":353}
{"cmpd_name":"1,3-dioxepane","cmpd_mwt":102.13,"cmpd_formula":"C5H10O2","cmpd_type":"ether","cmpd_smiles":"C1CCCOCO1","cmpd_inchi":"InChI=1S/C5H10O2/c1-2-4-7-5-6-3-1/h1-5H2","cmpd_inchikey":"CZLMRJZAHXYRIX-UHFFFAOYSA-N","OH_k298":1.4e-11,"OH_uncert":0.21,"OH_A":6e-12,"OH_B":-250,"OH_t_low":263,"OH_t_high":372}
{"cmpd_name":"3-hydroxy-3-methyl-2-butanone","cmpd_mwt":102.13,"cmpd_formula":"C5H10O2","cmpd_type":"alcohol ketone","cmpd_smiles":"CC(=O)C(O)(C)C","cmpd_inchi":"InChI=1S/C5H10O2/c1-4(6)5(2,3)7/h7H,1-3H3","cmpd_inchikey":"BNDRWEVUODOUDW-UHFFFAOYSA-N","OH_k298":8.5e-13,"OH_uncert":0.4,"Cl_k298":1.13e-10,"Cl_uncert":0.15}
{"cmpd_name":"5-hydroxy-2-pentanone","cmpd_mwt":102.13,"cmpd_formula":"C5H10O2","cmpd_type":"alcohol ketone","cmpd_smiles":"OCCCC(=O)C","cmpd_inchi":"InChI=1S/C5H10O2/c1-5(7)3-2-4-6/h6H,2-4H2,1H3","cmpd_inchikey":"JSHPTIGHEWEXRW-UHFFFAOYSA-N","OH_k298":1.55e-11,"OH_uncert":0.26}
{"cmpd_name":"tert-butyl formate","cmpd_mwt":102.13,"cmpd_formula":"C5H10O2","cmpd_type":"ester","cmpd_smiles":"O=COC(C)(C)C","cmpd_inchi":"InChI=1S/C5H10O2/c1-5(2,3)7-4-6/h4H,1-3H3","cmpd_inchikey":"RUPAXCPQAAOIPB-UHFFFAOYSA-N","OH_k298":7.82e-13,"OH_uncert":0.25,"OH_A":4.87e-13,"OH_B":-145,"OH_n":2,"OH_t_low":253,"OH_t_high":372,"Cl_k298":1.45e-11,"Cl_uncert":0.35}
{"cmpd_name":"isopropyl acetate","cmpd_mwt":102.13,"cmpd_formula":"C5H10O2","cmpd_type":"ester","cmpd_smiles":"CC(OC(=O)C)C","cmpd_inchi":"InChI=1S/C5H10O2/c1-4(2)7-5(3)6/h4H,1-3H3","cmpd_inchikey":"JMMWKPVZQRWMSS-UHFFFAOYSA-N","OH_k298":3.79e-12,"OH_uncert":0.2,"OH_A":4.1e-14,"OH_B":-1353,"OH_n":2,"OH_t_low":253,"OH_t_high":372,"Cl_k298":2.29e-11,"Cl_uncert":0.3}
{"cmpd_name":"4-hydroxy-3-methyl-2-butanone","cmpd_mwt":102.13,"cmpd_formula":"C5H10O2","cmpd_type":"alcohol ketone","cmpd_smiles":"CC(C(=O)C)CO","cmpd_inchi":"InChI=1S/C5H10O2/c1-4(3-6)5(2)7/h4,6H,3H2,1-2H3","cmpd_inchikey":"VVSRECWZBBJOTG-UHFFFAOYSA-N","OH_k298":1.46e-11,"OH_uncert":0.4,"NO3_k298":1.6e-15,"NO3_uncert":0.35}
{"cmpd_name":"4-methyl-1,3-dioxane","cmpd_mwt":102.13,"cmpd_formula":"C5H10O2","cmpd_type":"ether","cmpd_smiles":"CC1CCOCO1","cmpd_inchi":"InChI=1S/C5H10O2/c1-5-2-3-6-4-7-5/h5H,2-4H2,1H3","cmpd_inchikey":"INCCMBMMWVKEGJ-UHFFFAOYSA-N","OH_k298":1.13e-11,"OH_uncert":0.25}
{"cmpd_name":"methyl butanoate","cmpd_mwt":102.13,"cmpd_formula":"C5H10O2","cmpd_type":"ester","cmpd_smiles":"CCCC(=O)OC","cmpd_inchi":"InChI=1S/C5H10O2/c1-3-4-5(6)7-2/h3-4H2,1-2H3","cmpd_inchikey":"UUIQMZJEGPQKFD-UHFFFAOYSA-N","OH_k298":3.36e-12,"OH_uncert":0.2,"OH_A":1.22e-13,"OH_B":-993,"OH_n":2,"OH_t_low":263,"OH_t_high":372,"Cl_k298":4.3e-11,"Cl_uncert":0.3}
{"cmpd_name":"butyl formate","cmpd_mwt":102.13,"cmpd_formula":"C5H10O2","cmpd_type":"ester","cmpd_smiles":"CCCCOC=O","cmpd_inchi":"InChI=1S/C5H10O2/c1-2-3-4-7-5-6/h5H,2-4H2,1H3","cmpd_inchikey":"NMJJFJNHVMGPGM-UHFFFAOYSA-N","OH_k298":3.68e-12,"OH_uncert":0.2,"OH_A":4.46e-13,"OH_B":-633,"OH_n":2,"OH_t_low":253,"OH_t_high":371,"Cl_k298":1.16e-10,"Cl_uncert":0.25}
{"cmpd_name":"propyl acetate","cmpd_mwt":102.13,"cmpd_formula":"C5H10O2","cmpd_type":"ester","cmpd_smiles":"CCCOC(=O)C","cmpd_inchi":"InChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3","cmpd_inchikey":"YKYONYBAUNKHLG-UHFFFAOYSA-N","OH_k298":3.45e-12,"OH_uncert":0.25,"OH_A":1.31e-13,"OH_B":-978,"OH_n":2,"OH_t_low":240,"OH_t_high":440,"NO3_k298":5e-17,"NO3_u_fac":2,"Cl_k298":7.53e-11,"Cl_uncert":0.1}
{"cmpd_name":"ethyl propanoate","cmpd_mwt":102.13,"cmpd_formula":"C5H10O2","cmpd_type":"ester","cmpd_smiles":"CCOC(=O)CC","cmpd_inchi":"InChI=1S/C5H10O2/c1-3-5(6)7-4-2/h3-4H2,1-2H3","cmpd_inchikey":"FKRCODPIKNYEAC-UHFFFAOYSA-N","OH_k298":2.1e-12,"OH_uncert":0.29,"Cl_k298":3.54e-11,"Cl_uncert":0.2,"Cl_A":9.73e-12,"Cl_B":-385,"Cl_t_low":273,"Cl_t_high":313}
{"cmpd_name":"methyl 2-methylpropanoate","cmpd_mwt":102.13,"cmpd_formula":"C5H10O2","cmpd_type":"ester","cmpd_smiles":"COC(=O)C(C)C","cmpd_inchi":"InChI=1S/C5H10O2/c1-4(2)5(6)7-3/h4H,1-3H3","cmpd_inchikey":"BHIWKHZACMWKOJ-UHFFFAOYSA-N","OH_k298":1.7e-12,"OH_uncert":0.25,"Cl_k298":3.96e-11,"Cl_uncert":0.15}
{"cmpd_name":"2-isopropoxyethanol","cmpd_mwt":104.15,"cmpd_formula":"C5H12O2","cmpd_type":"alcohol or glycol ether","cmpd_smiles":"OCCOC(C)C","cmpd_inchi":"InChI=1S/C5H12O2/c1-5(2)7-4-3-6/h5-6H,3-4H2,1-2H3","cmpd_inchikey":"HCGFUIQPSOCUHI-UHFFFAOYSA-N","OH_k298":2.1e-11,"OH_uncert":0.25}
{"cmpd_name":"2-propoxyethanol","cmpd_mwt":104.15,"cmpd_formula":"C5H12O2","cmpd_type":"alcohol or glycol ether","cmpd_smiles":"CCCOCCO","cmpd_inchi":"InChI=1S/C5H12O2/c1-2-4-7-5-3-6/h6H,2-5H2,1H3","cmpd_inchikey":"YEYKMVJDLWJFOA-UHFFFAOYSA-N","OH_k298":1.73e-11,"OH_uncert":0.2}
{"cmpd_name":"3-ethoxy-1-propanol","cmpd_mwt":104.15,"cmpd_formula":"C5H12O2","cmpd_type":"alcohol or glycol ether","cmpd_smiles":"OCCCOCC","cmpd_inchi":"InChI=1S/C5H12O2/c1-2-7-5-3-4-6/h6H,2-5H2,1H3","cmpd_inchikey":"XHMWPVBQGARKQM-UHFFFAOYSA-N","OH_k298":2.84e-11,"OH_uncert":0.32,"NO3_k298":1.08e-14,"NO3_u_fac":1.4,"Cl_k298":3.48e-10,"Cl_u_fac":1.3}
{"cmpd_name":"1-ethoxy-2-methoxyethane","cmpd_mwt":104.15,"cmpd_formula":"C5H12O2","cmpd_type":"ether","cmpd_smiles":"COCCOCC","cmpd_inchi":"InChI=1S/C5H12O2/c1-3-7-5-4-6-2/h3-5H2,1-2H3","cmpd_inchikey":"CAQYAZNFWDDMIT-UHFFFAOYSA-N","OH_k298":1.75e-11,"OH_uncert":0.35}
{"cmpd_name":"diethoxymethane","cmpd_mwt":104.15,"cmpd_formula":"C5H12O2","cmpd_type":"ether","cmpd_smiles":"CCOCOCC","cmpd_inchi":"InChI=1S/C5H12O2/c1-3-6-5-7-4-2/h3-5H2,1-2H3","cmpd_inchikey":"KLKFAASOGCDTDT-UHFFFAOYSA-N","OH_k298":1.97e-11,"OH_uncert":0.15,"OH_A":3.42e-13,"OH_B":-1212,"OH_n":2,"OH_t_low":252,"OH_t_high":400}
{"cmpd_name":"dimethoxypropane","cmpd_mwt":104.15,"cmpd_formula":"C5H12O2","cmpd_type":"ether","cmpd_smiles":"COC(OC)(C)C","cmpd_inchi":"InChI=1S/C5H12O2/c1-5(2,6-3)7-4/h1-4H3","cmpd_inchikey":"HEWZVZIVELJPQZ-UHFFFAOYSA-N","OH_k298":4.1e-12,"OH_uncert":0.25,"OH_A":3.73e-12,"OH_B":-30,"OH_t_low":240,"OH_t_high":440}
{"cmpd_name":"3-methoxy-1-butanol","cmpd_mwt":104.15,"cmpd_formula":"C5H12O2","cmpd_type":"alcohol or glycol ether","cmpd_smiles":"CC(OC)CCO","cmpd_inchi":"InChI=1S/C5H12O2/c1-5(7-2)3-4-6/h5-6H,3-4H2,1-2H3","cmpd_inchikey":"JSGVZVOGOQILFM-UHFFFAOYSA-N","OH_k298":2.36e-11,"OH_uncert":0.35,"Cl_k298":2.9e-10,"Cl_uncert":0.25}
{"cmpd_name":"1,2-dimethoxypropane","cmpd_mwt":104.15,"cmpd_formula":"C5H12O2","cmpd_type":"ether","cmpd_smiles":"COCC(OC)C","cmpd_inchi":"InChI=1S/C5H12O2/c1-5(7-3)4-6-2/h5H,4H2,1-3H3","cmpd_inchikey":"LEEANUDEDHYDTG-UHFFFAOYSA-N"}
{"cmpd_name":"1,3-dimethoxypropane","cmpd_mwt":104.15,"cmpd_formula":"C5H12O2","cmpd_type":"ether","cmpd_smiles":"COCCCOC","cmpd_inchi":"InChI=1S/C5H12O2/c1-6-4-3-5-7-2/h3-5H2,1-2H3","cmpd_inchikey":"UUAMLBIYJDPGFU-UHFFFAOYSA-N","OH_k298":4.93e-11,"OH_uncert":0.35}
{"cmpd_name":"1-chloro-3-methyl-2-butene","cmpd_mwt":104.58,"cmpd_formula":"C5H9Cl","cmpd_type":"unsaturated halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"ClCC=C(C)C","cmpd_inchi":"InChI=1S/C5H9Cl/c1-5(2)3-4-6/h3H,4H2,1-2H3","cmpd_inchikey":"JKXQKGNGJVZKFA-UHFFFAOYSA-N","O3_k298":4.4e-17,"O3_uncert":0.41}
{"cmpd_name":"1-chloropentane","cmpd_mwt":106.59,"cmpd_formula":"C5H11Cl","cmpd_type":"haloalkane (separated)","cmpd_smiles":"CCCCCCl","cmpd_inchi":"InChI=1S/C5H11Cl/c1-2-3-4-5-6/h2-5H2,1H3","cmpd_inchikey":"SQCZQTSHSZLZIQ-UHFFFAOYSA-N","OH_k298":3.57e-12,"OH_uncert":0.35,"OH_A":1.4e-11,"OH_B":407,"OH_t_low":295,"OH_t_high":353,"Cl_k298":1.59e-10}
{"cmpd_name":"N-methylsuccinimide","cmpd_mwt":113.11,"cmpd_formula":"C5H7NO2","cmpd_type":"amine","cmpd_smiles":"CN1C(=O)CCC1=O","cmpd_inchi":"InChI=1S/C5H7NO2/c1-6-4(7)2-3-5(6)8/h2-3H2,1H3","cmpd_inchikey":"KYEACNNYFNZCST-UHFFFAOYSA-N","OH_k298":1.3e-11,"OH_uncert":0.31}
{"cmpd_name":"N-formyl pyrrolidinone","cmpd_mwt":113.11,"cmpd_formula":"C5H7NO2","cmpd_type":"amine","cmpd_smiles":"O=CN1CCCC1=O","cmpd_inchi":"InChI=1S/C5H7NO2/c7-4-6-3-1-2-5(6)8/h4H,1-3H2","cmpd_inchikey":"XALHICXNSREUAV-UHFFFAOYSA-N","OH_k298":6e-12,"OH_uncert":0.5}
{"cmpd_name":"1-nitropentane","cmpd_mwt":117.15,"cmpd_formula":"C5H11NO2","cmpd_type":"nitro organic","cmpd_smiles":"CCCCC[N+](=O)[O-]","cmpd_inchi":"InChI=1S/C5H11NO2/c1-2-3-4-5-6(7)8/h2-5H2,1H3","cmpd_inchikey":"BVALZCVRLDMXOQ-UHFFFAOYSA-N","OH_k298":1e-12,"OH_uncert":0.4,"OH_A":1.08e-11,"OH_B":703,"OH_t_low":240,"OH_t_high":400,"Cl_k298":1.27e-10,"Cl_uncert":0.15}
{"cmpd_name":"n-pentyl nitrite","cmpd_mwt":117.15,"cmpd_formula":"C5H11NO2","cmpd_type":"nitrite","cmpd_smiles":"CCCCCON=O","cmpd_inchi":"InChI=1S/C5H11NO2/c1-2-3-4-5-8-6-7/h2-5H2,1H3","cmpd_inchikey":"CSDTZUBPSYWZDX-UHFFFAOYSA-N","OH_k298":3.8e-12,"OH_uncert":0.3}
{"cmpd_name":"(Z)-2-methyl-2,3-epoxy-1,4-butanediol","cmpd_mwt":118.13,"cmpd_formula":"C5H10O3","cmpd_type":"alcohol or glycol ether","cmpd_smiles":"OC[C@H]1O[C@@]1(C)CO","cmpd_inchi":"InChI=1S/C5H10O3/c1-5(3-7)4(2-6)8-5/h4,6-7H,2-3H2,1H3/t4-,5+/m1/s1","cmpd_inchikey":"FLVAIUDBQNOKHB-UHNVWZDZSA-N","OH_k298":1.52e-11,"OH_uncert":0.3}
{"cmpd_name":"(E)-2-methyl-2,3-epoxy-1,4-butanediol","cmpd_mwt":118.13,"cmpd_formula":"C5H10O3","cmpd_type":"alcohol or glycol ether","cmpd_smiles":"OC[C@@H]1O[C@@]1(C)CO","cmpd_inchi":"InChI=1S/C5H10O3/c1-5(3-7)4(2-6)8-5/h4,6-7H,2-3H2,1H3/t4-,5-/m0/s1","cmpd_inchikey":"FLVAIUDBQNOKHB-WHFBIAKZSA-N","OH_k298":1.08e-11}
{"cmpd_name":"2-hydroperoxy-3-methyl-3-buten-1-ol","cmpd_mwt":118.13,"cmpd_formula":"C5H10O3","cmpd_type":"unsaturated non-aromatic oxygenate","cmpd_smiles":"OCC(C(=C)C)OO","cmpd_inchi":"InChI=1S/C5H10O3/c1-4(2)5(3-6)8-7/h5-7H,1,3H2,2H3","cmpd_inchikey":"HYHMYONEYJINON-UHFFFAOYSA-N","OH_k298":1.3e-10}
{"cmpd_name":"2-hydroperoxy-2-methyl-3-buten-1-ol","cmpd_mwt":118.13,"cmpd_formula":"C5H10O3","cmpd_type":"unsaturated non-aromatic oxygenate","cmpd_smiles":"OCC(C=C)(OO)C","cmpd_inchi":"InChI=1S/C5H10O3/c1-3-5(2,4-6)8-7/h3,6-7H,1,4H2,2H3","cmpd_inchikey":"QTGGFXPTAQEODO-UHFFFAOYSA-N","OH_k298":8.3e-11}
{"cmpd_name":"2-(2-oxiranyl)propane-1,2-diol","cmpd_mwt":118.13,"cmpd_formula":"C5H10O3","cmpd_type":"alcohol or glycol ether","cmpd_smiles":"CC(C1CO1)(CO)O","cmpd_inchi":"InChI=1S/C5H10O3/c1-5(7,3-6)4-2-8-4/h4,6-7H,2-3H2,1H3","cmpd_inchikey":"CIDUHKBATDRWPE-UHFFFAOYSA-N","OH_k298":9.2e-12}
{"cmpd_name":"ethyl lactate","cmpd_mwt":118.13,"cmpd_formula":"C5H10O3","cmpd_type":"alcohol or glycolester","cmpd_smiles":"CCOC(=O)C(O)C","cmpd_inchi":"InChI=1S/C5H10O3/c1-3-8-5(7)4(2)6/h4,6H,3H2,1-2H3","cmpd_inchikey":"LZCLXQDLBQLTDK-UHFFFAOYSA-N","OH_k298":3.51e-12,"OH_uncert":0.28}
{"cmpd_name":"2-ethoxyethyl formate","cmpd_mwt":118.13,"cmpd_formula":"C5H10O3","cmpd_type":"alcohol or glycol ether ester","cmpd_smiles":"CCOCCOC=O","cmpd_inchi":"InChI=1S/C5H10O3/c1-2-7-3-4-8-5-6/h5H,2-4H2,1H3","cmpd_inchikey":"UVHLIWWHXLBKPQ-UHFFFAOYSA-N","OH_k298":1.13e-11,"OH_uncert":0.3,"OH_A":2.9e-12,"OH_B":-405,"OH_t_low":263,"OH_t_high":368}
{"cmpd_name":"ethoxymethyl acetate","cmpd_mwt":118.13,"cmpd_formula":"C5H10O3","cmpd_type":"alcohol or glycol ether ester","cmpd_smiles":"CCOCOC(=O)C","cmpd_inchi":"InChI=1S/C5H10O3/c1-3-7-4-8-5(2)6/h3-4H2,1-2H3","cmpd_inchikey":"NDMXSCGMYOVVJE-UHFFFAOYSA-N","OH_k298":6.8e-12,"OH_uncert":0.3,"OH_A":1.9e-12,"OH_B":-380,"OH_t_low":263,"OH_t_high":372}
{"cmpd_name":"2-methoxyethyl acetate","cmpd_mwt":118.13,"cmpd_formula":"C5H10O3","cmpd_type":"alcohol or glycol ether ester","cmpd_smiles":"COCCOC(=O)C","cmpd_inchi":"InChI=1S/C5H10O3/c1-5(6)8-4-3-7-2/h3-4H2,1-2H3","cmpd_inchikey":"XLLIQLLCWZCATF-UHFFFAOYSA-N","OH_k298":8.2e-12,"OH_uncert":0.3,"OH_A":2.9e-12,"OH_B":-309,"OH_t_low":273,"OH_t_high":372}
{"cmpd_name":"2,2-dimethylpropyl nitrate","cmpd_mwt":133.15,"cmpd_formula":"C5H11NO3","cmpd_type":"nitrate","cmpd_smiles":"CC(CO[N+](=O)[O-])(C)C","cmpd_inchi":"InChI=1S/C5H11NO3/c1-5(2,3)4-9-6(7)8/h4H2,1-3H3","cmpd_inchikey":"YJGBGWFCCCQXIM-UHFFFAOYSA-N","OH_k298":7.8e-13,"OH_uncert":0.15}
{"cmpd_name":"3-methyl-2-butyl nitrate","cmpd_mwt":133.15,"cmpd_formula":"C5H11NO3","cmpd_type":"nitrate","cmpd_smiles":"CC(C(C)C)O[N+](=O)[O-]","cmpd_inchi":"InChI=1S/C5H11NO3/c1-4(2)5(3)9-6(7)8/h4-5H,1-3H3","cmpd_inchikey":"OTVLXFGCWJFXJU-UHFFFAOYSA-N","OH_k298":1.7e-12,"OH_uncert":0.2}
{"cmpd_name":"3-methyl-1-butyl nitrate","cmpd_mwt":133.15,"cmpd_formula":"C5H11NO3","cmpd_type":"nitrate","cmpd_smiles":"CC(CCO[N+](=O)[O-])C","cmpd_inchi":"InChI=1S/C5H11NO3/c1-5(2)3-4-9-6(7)8/h5H,3-4H2,1-2H3","cmpd_inchikey":"NTHGIYFSMNNHSC-UHFFFAOYSA-N","OH_k298":2.73e-12,"OH_uncert":0.17}
{"cmpd_name":"2-methyl-1-butyl nitrate","cmpd_mwt":133.15,"cmpd_formula":"C5H11NO3","cmpd_type":"nitrate","cmpd_smiles":"[O-][N+](=O)OCC(CC)C","cmpd_inchi":"InChI=1S/C5H11NO3/c1-3-5(2)4-9-6(7)8/h5H,3-4H2,1-2H3","cmpd_inchikey":"QSSWLPYLLKHHLB-UHFFFAOYSA-N","OH_k298":2.23e-12,"OH_uncert":0.15}
{"cmpd_name":"3-pentyl nitrate","cmpd_mwt":133.15,"cmpd_formula":"C5H11NO3","cmpd_type":"nitrate","cmpd_smiles":"CCC(O[N+](=O)[O-])CC","cmpd_inchi":"InChI=1S/C5H11NO3/c1-3-5(4-2)9-6(7)8/h5H,3-4H2,1-2H3","cmpd_inchikey":"WQZKKVJFBZPJSU-UHFFFAOYSA-N","OH_k298":1.04e-12,"OH_uncert":0.5}
{"cmpd_name":"2-pentyl nitrate","cmpd_mwt":133.15,"cmpd_formula":"C5H11NO3","cmpd_type":"nitrate","cmpd_smiles":"[O-][N+](=O)OC(CCC)C","cmpd_inchi":"InChI=1S/C5H11NO3/c1-3-4-5(2)9-6(7)8/h5H,3-4H2,1-2H3","cmpd_inchikey":"RWRBSYOTDDOXKC-UHFFFAOYSA-N","OH_k298":1.7e-12,"OH_uncert":0.3,"Cl_k298":1.01e-10,"Cl_uncert":0.3}
{"cmpd_name":"n-pentyl nitrate","cmpd_mwt":133.15,"cmpd_formula":"C5H11NO3","cmpd_type":"nitrate","cmpd_smiles":"CCCCCO[N+](=O)[O-]","cmpd_inchi":"InChI=1S/C5H11NO3/c1-2-3-4-5-9-6(7)8/h2-5H2,1H3","cmpd_inchikey":"HSNWZBCBUUSSQD-UHFFFAOYSA-N","OH_k298":3.5e-12,"OH_uncert":0.28,"Cl_k298":1.45e-10,"Cl_uncert":0.3}
{"cmpd_name":"(E)-2-methyl-4-nitrooxy-2-buten-1-al","cmpd_mwt":145.11,"cmpd_formula":"C5H7NO4","cmpd_type":"unsaturated or aromatic mixed oxygenate or nitrate","cmpd_smiles":"O=C/C(=C/CO[N+](=O)[O-])/C","cmpd_inchi":"InChI=1S/C5H7NO4/c1-5(4-7)2-3-10-6(8)9/h2,4H,3H2,1H3/b5-2+","cmpd_inchikey":"FYAVUEJWWBFNPQ-GORDUTHDSA-N","OH_k298":4.1e-11,"O3_k298":4.4e-18,"O3_uncert":0.4}
{"cmpd_name":"(E)-2-methyl-4-nitrooxy-but-2-en-1-ol","cmpd_mwt":147.13,"cmpd_formula":"C5H9NO4","cmpd_type":"unsaturated hydroxy nitrate","cmpd_smiles":"[O-][N+](=O)OC/C=C(/CO)\\C","cmpd_inchi":"InChI=1S/C5H9NO4/c1-5(4-7)2-3-10-6(8)9/h2,7H,3-4H2,1H3/b5-2+","cmpd_inchikey":"ISDFXKLTMWDHJL-GORDUTHDSA-N","OH_k298":1e-10,"O3_k298":2.7e-17,"O3_uncert":0.4}
{"cmpd_name":"(Z)-2-methyl-4-nitrooxy-2-buten-1-ol","cmpd_mwt":147.13,"cmpd_formula":"C5H9NO4","cmpd_type":"unsaturated hydroxy nitrate","cmpd_smiles":"[O-][N+](=O)OC/C=C(\\CO)/C","cmpd_inchi":"InChI=1S/C5H9NO4/c1-5(4-7)2-3-10-6(8)9/h2,7H,3-4H2,1H3/b5-2-","cmpd_inchikey":"ISDFXKLTMWDHJL-DJWKRKHSSA-N","OH_k298":1.1e-10,"O3_k298":2.9e-17,"O3_uncert":0.4}
{"cmpd_name":"3-methyl-2-nitrooxybut-3-ene-1-ol","cmpd_mwt":147.13,"cmpd_formula":"C5H9NO4","cmpd_type":"unsaturated hydroxy nitrate","cmpd_smiles":"[O-][N+](=O)OC(C(=C)C)CO","cmpd_inchi":"InChI=1S/C5H9NO4/c1-4(2)5(3-7)10-6(8)9/h5,7H,1,3H2,2H3","cmpd_inchikey":"PYTOMGVARIWPAT-UHFFFAOYSA-N","OH_k298":3.9e-11,"O3_k298":3.8e-19,"O3_u_fac":3}
{"cmpd_name":"3-methyl-1-nitrooxy-but-3-en-2-ol","cmpd_mwt":147.13,"cmpd_formula":"C5H9NO4","cmpd_type":"unsaturated hydroxy nitrate","cmpd_smiles":"[O-][N+](=O)OCC(C(=C)C)O","cmpd_inchi":"InChI=1S/C5H9NO4/c1-4(2)5(7)3-10-6(8)9/h5,7H,1,3H2,2H3","cmpd_inchikey":"BQDGSYQXOBSWAT-UHFFFAOYSA-N","OH_k298":6.6e-11}
{"cmpd_name":"3-methyl-3-nitrooxy-2-butanone","cmpd_mwt":147.13,"cmpd_formula":"C5H9NO4","cmpd_type":"oxygenate nitrate","cmpd_smiles":"[O-][N+](=O)OC(C(=O)C)(C)C","cmpd_inchi":"InChI=1S/C5H9NO4/c1-4(7)5(2,3)10-6(8)9/h1-3H3","cmpd_inchikey":"DIMIHFOKCQZMGY-UHFFFAOYSA-N","OH_k298":2.6e-13}
{"cmpd_name":"2-methyl-1-nitrooxy-but-3-en-2-ol","cmpd_mwt":147.13,"cmpd_formula":"C5H9NO4","cmpd_type":"unsaturated hydroxy nitrate","cmpd_smiles":"[O-][N+](=O)OCC(C=C)(O)C","cmpd_inchi":"InChI=1S/C5H9NO4/c1-3-5(2,7)4-10-6(8)9/h3,7H,1,4H2,2H3","cmpd_inchikey":"WFLSUUXCLKQDJW-UHFFFAOYSA-N","OH_k298":3.4e-11,"O3_k298":1.06e-16,"O3_u_fac":2}
{"cmpd_name":"2-nitrooxy-cyclopentanol","cmpd_mwt":147.13,"cmpd_formula":"C5H9NO4","cmpd_type":"hydroxy nitrate","cmpd_smiles":"[O-][N+](=O)OC1CCCC1O","cmpd_inchi":"InChI=1S/C5H9NO4/c7-4-2-1-3-5(4)10-6(8)9/h4-5,7H,1-3H2","cmpd_inchikey":"BRXMXDQFZOIVTA-UHFFFAOYSA-N","OH_k298":3.53e-12,"OH_uncert":0.31}
{"cmpd_name":"4-nitrooxy-1-pentanol","cmpd_mwt":149.15,"cmpd_formula":"C5H11NO4","cmpd_type":"hydroxy nitrate","cmpd_smiles":"[O-][N+](=O)OC(CCCO)C","cmpd_inchi":"InChI=1S/C5H11NO4/c1-5(3-2-4-7)10-6(8)9/h5,7H,2-4H2,1H3","cmpd_inchikey":"SVIFKHUNGQLAEN-UHFFFAOYSA-N","OH_k298":2.86e-11,"OH_uncert":0.3,"Cl_k298":1.56e-11,"Cl_uncert":0.3}
{"cmpd_name":"5-nitrooxy-2-pentanol","cmpd_mwt":149.15,"cmpd_formula":"C5H11NO4","cmpd_type":"hydroxy nitrate","cmpd_smiles":"CC(CCCO[N+](=O)[O-])O","cmpd_inchi":"InChI=1S/C5H11NO4/c1-5(7)3-2-4-10-6(8)9/h5,7H,2-4H2,1H3","cmpd_inchikey":"RIQPKERROQFFJK-UHFFFAOYSA-N","OH_k298":3.21e-11,"OH_uncert":0.3,"Cl_k298":2.05e-11,"Cl_uncert":0.3}
{"cmpd_name":"1-nitrooxy-2-pentanol","cmpd_mwt":149.15,"cmpd_formula":"C5H11NO4","cmpd_type":"hydroxy nitrate","cmpd_smiles":"[O-][N+](=O)OCC(CCC)O","cmpd_inchi":"InChI=1S/C5H11NO4/c1-2-3-5(7)4-10-6(8)9/h5,7H,2-4H2,1H3","cmpd_inchikey":"ZAYLQHAUCSLXCO-UHFFFAOYSA-N","OH_k298":9.8e-12,"OH_uncert":0.2,"Cl_k298":1.25e-11,"Cl_uncert":0.3}
{"cmpd_name":"1-bromopentane","cmpd_mwt":151.04,"cmpd_formula":"C5H11Br","cmpd_type":"haloalkane (separated)","cmpd_smiles":"CCCCCBr","cmpd_inchi":"InChI=1S/C5H11Br/c1-2-3-4-5-6/h2-5H2,1H3","cmpd_inchikey":"YZWKKMVJZFACSU-UHFFFAOYSA-N","OH_k298":3.7e-12,"OH_uncert":0.25,"Cl_k298":2.14e-10}
{"cmpd_name":"1-ethoxy-1,1,2,3,3,3-hexafluoropropane","cmpd_mwt":196.09,"cmpd_formula":"C5H6OF6","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"CCOC(C(C(F)(F)F)F)(F)F","cmpd_inchi":"InChI=1S/C5H6F6O/c1-2-12-5(10,11)3(6)4(7,8)9/h3H,2H2,1H3","cmpd_inchikey":"DMECHFLLAQSVAD-UHFFFAOYSA-N","OH_k298":1.4e-13,"OH_uncert":0.45,"Cl_k298":3.2e-12,"Cl_uncert":0.41}
{"cmpd_name":"1,1,1,3,3,5,5,5-octafluoropentane","cmpd_mwt":216.07,"cmpd_formula":"C5H4F8","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"FC(CC(F)(F)F)(CC(F)(F)F)F","cmpd_inchi":"InChI=1S/C5H4F8/c6-3(7,1-4(8,9)10)2-5(11,12)13/h1-2H2","cmpd_inchikey":"AVWKTCVKCLVBFI-UHFFFAOYSA-N","OH_k298":2.6e-15,"OH_uncert":0.25,"OH_A":1.12e-12,"OH_B":1804,"OH_t_low":270,"OH_t_high":360}
{"cmpd_name":"4,4,5,5,5-pentafluoropentane-1,1,2,3-tetrol","cmpd_mwt":226.1,"cmpd_formula":"C5H7O4F5","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"OC(C(C(F)(F)F)(F)F)C(C(O)O)O","cmpd_inchi":"InChI=1S/C5H7F5O4/c6-4(7,5(8,9)10)2(12)1(11)3(13)14/h1-3,11-14H","cmpd_inchikey":"JZTKHAPOOOTONW-UHFFFAOYSA-N"}
{"cmpd_name":"2,2,3,3,4,4,5,5,5-nonafluoropentanal","cmpd_mwt":248.05,"cmpd_formula":"C5HOF9","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"O=CC(C(C(C(F)(F)F)(F)F)(F)F)(F)F","cmpd_inchi":"InChI=1S/C5HF9O/c6-2(7,1-15)3(8,9)4(10,11)5(12,13)14/h1H","cmpd_inchikey":"ILSWGKFIWBVLDG-UHFFFAOYSA-N","OH_k298":5.8e-13,"OH_uncert":0.16,"OH_A":2.05e-12,"OH_B":378,"OH_t_low":253,"OH_t_high":373,"Cl_k298":2.1e-12,"Cl_uncert":0.19}
{"cmpd_name":"2-[difluoro(methoxy)methyl]-1,1,1,2,3,3,3-heptafluoropropane","cmpd_mwt":250.06,"cmpd_formula":"C5H3OF9","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"COC(C(C(F)(F)F)(C(F)(F)F)F)(F)F","cmpd_inchi":"InChI=1S/C5H3F9O/c1-15-5(13,14)2(6,3(7,8)9)4(10,11)12/h1H3","cmpd_inchikey":"DJXNLVJQMJNEMN-UHFFFAOYSA-N","OH_k298":1.2e-14,"OH_uncert":0.33}
{"cmpd_name":"1,1,1,2,2,3,3,4,4-nonafluoro-4-methoxybutane","cmpd_mwt":250.06,"cmpd_formula":"C5H3OF9","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"COC(C(C(C(F)(F)F)(F)F)(F)F)(F)F","cmpd_inchi":"InChI=1S/C5H3F9O/c1-15-5(13,14)3(8,9)2(6,7)4(10,11)12/h1H3","cmpd_inchikey":"OKIYQFLILPKULA-UHFFFAOYSA-N","OH_k298":1.2e-14,"OH_uncert":0.15,"OH_A":1.3e-12,"OH_B":1400,"OH_t_low":288,"OH_t_high":368}
{"cmpd_name":"1,1,1,2,3,3-hexafluoro-3-(2,2,2-trifluoroethoxy)propane","cmpd_mwt":250.06,"cmpd_formula":"C5H3OF9","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"FC(C(OCC(F)(F)F)(F)F)C(F)(F)F","cmpd_inchi":"InChI=1S/C5H3F9O/c6-2(4(10,11)12)5(13,14)15-1-3(7,8)9/h2H,1H2","cmpd_inchikey":"LMRGTZDDPWGCGL-UHFFFAOYSA-N","OH_k298":8.7e-15,"OH_uncert":0.15,"OH_A":1.2e-12,"OH_B":1469,"OH_t_low":268,"OH_t_high":407}
{"cmpd_name":"2,2,3,3,4,4,5,5,5-nonafluoro-1-pentanol","cmpd_mwt":250.06,"cmpd_formula":"C5H3OF9","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"OCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F","cmpd_inchi":"InChI=1S/C5H3F9O/c6-2(7,1-15)3(8,9)4(10,11)5(12,13)14/h15H,1H2","cmpd_inchikey":"PJRIQFXPYMVWOU-UHFFFAOYSA-N","OH_k298":9.4e-14,"OH_u_fac":1.4,"Cl_k298":6.3e-13,"Cl_uncert":0.1}
{"cmpd_name":"1,1,1,2,2,3,4,5,5,5-decafluoropentane","cmpd_mwt":252.05,"cmpd_formula":"C5H2F10","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"FC(C(F)(F)F)C(C(C(F)(F)F)(F)F)F","cmpd_inchi":"InChI=1S/C5H2F10/c6-1(2(7)4(10,11)12)3(8,9)5(13,14)15/h1-2H","cmpd_inchikey":"RIQRGMUSBYGDBL-UHFFFAOYSA-N","OH_k298":3.3e-15,"OH_uncert":0.25,"OH_A":5.68e-13,"OH_B":1534,"OH_t_low":249,"OH_t_high":400}
{"cmpd_name":"2,2,3,3,4,4,5,5,5-nonafluoropentanoic acid","cmpd_mwt":264.05,"cmpd_formula":"C5HO2F9","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"OC(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F","cmpd_inchi":"InChI=1S/C5HF9O2/c6-2(7,1(15)16)3(8,9)4(10,11)5(12,13)14/h(H,15,16)","cmpd_inchikey":"CXZGQIAOTKWCDB-UHFFFAOYSA-N","OH_k298":1.5e-13,"OH_uncert":0.3}
{"cmpd_name":"1,1,1,2,2,3,3-heptafluoro-3-(1,2,2,2-tetrafluoroethoxy)propane","cmpd_mwt":286.04,"cmpd_formula":"C5HOF11","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"FC(C(F)(F)F)OC(C(C(F)(F)F)(F)F)(F)F","cmpd_inchi":"InChI=1S/C5HF11O/c6-1(2(7,8)9)17-5(15,16)3(10,11)4(12,13)14/h1H","cmpd_inchikey":"CUTPKDUMZWIJKT-UHFFFAOYSA-N"}
{"cmpd_name":"1-(difluoromethoxy)-2-[difluoromethoxy(difluoro)methoxy]-1,1,2,2-tetrafluoroethane","cmpd_mwt":300.05,"cmpd_formula":"C5H2O3F10","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"FC(OC(OC(C(OC(F)F)(F)F)(F)F)(F)F)F","cmpd_inchi":"InChI=1S/C5H2F10O3/c6-1(7)16-3(10,11)4(12,13)18-5(14,15)17-2(8)9/h1-2H","cmpd_inchikey":"ICIZOWVAGSOWBZ-UHFFFAOYSA-N","OH_k298":4.6e-15,"OH_u_fac":1.5,"Cl_k298":5.21e-17,"Cl_uncert":0.3}
{"cmpd_name":"benzene","cmpd_mwt":78.11,"cmpd_formula":"C6H6","cmpd_type":"alkylbenzene","cmpd_smiles":"c1ccccc1","cmpd_inchi":"InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H","cmpd_inchikey":"UHOVQNZJYSORNB-UHFFFAOYSA-N","OH_k298":1.2e-12,"OH_uncert":0.26,"OH_A":2.3e-12,"OH_B":190,"OH_t_low":230,"OH_t_high":350}
{"cmpd_name":"(Z)-1,3,5-hexatriene","cmpd_mwt":80.13,"cmpd_formula":"C6H8","cmpd_type":"acyclic di-/polyalkene","cmpd_smiles":"C=C/C=C\\C=C","cmpd_inchi":"InChI=1S/C6H8/c1-3-5-6-4-2/h3-6H,1-2H2/b6-5-","cmpd_inchikey":"AFVDZBIIBXWASR-WAYWQWQTSA-N","OH_k298":1.1e-10,"OH_uncert":0.3}
{"cmpd_name":"(E)-1,3,5-hexatriene","cmpd_mwt":80.13,"cmpd_formula":"C6H8","cmpd_type":"acyclic di-/polyalkene","cmpd_smiles":"C=C/C=C/C=C","cmpd_inchi":"InChI=1S/C6H8/c1-3-5-6-4-2/h3-6H,1-2H2/b6-5+","cmpd_inchikey":"AFVDZBIIBXWASR-AATRIKPKSA-N","OH_k298":1.11e-10,"OH_uncert":0.3}
{"cmpd_name":"(Z/E)-1,3,5-hexatriene","cmpd_mwt":80.13,"cmpd_formula":"C6H8","cmpd_type":"acyclic di-/polyalkene","cmpd_smiles":"C=CC=CC=C","cmpd_inchi":"InChI=1S/C6H8/c1-3-5-6-4-2/h3-6H,1-2H2","cmpd_inchikey":"AFVDZBIIBXWASR-UHFFFAOYSA-N","O3_k298":2.62e-17,"O3_uncert":0.3}
{"cmpd_name":"1,4-cyclohexadiene","cmpd_mwt":80.13,"cmpd_formula":"C6H8","cmpd_type":"cyclic di-/polyalkene","cmpd_smiles":"C1=CCC=CC1","cmpd_inchi":"InChI=1S/C6H8/c1-2-4-6-5-3-1/h1-2,5-6H,3-4H2","cmpd_inchikey":"UVJHQYIOXKWHFD-UHFFFAOYSA-N","OH_k298":9.84e-11,"OH_uncert":0.15,"OH_A":2.77e-11,"OH_B":-378,"OH_n":0,"OH_t_low":295,"OH_t_high":438,"O3_k298":4.6e-17,"O3_uncert":0.35,"NO3_k298":6.6e-13,"NO3_u_fac":1.5,"Cl_k298":4.06e-10}
{"cmpd_name":"1,3-cyclohexadiene","cmpd_mwt":80.13,"cmpd_formula":"C6H8","cmpd_type":"cyclic di-/polyalkene","cmpd_smiles":"C1CC=CC=C1","cmpd_inchi":"InChI=1S/C6H8/c1-2-4-6-5-3-1/h1-4H,5-6H2","cmpd_inchikey":"MGNZXYYWBUKAII-UHFFFAOYSA-N","OH_k298":1.64e-10,"OH_uncert":0.3,"O3_k298":1.2e-15,"O3_uncert":0.35,"NO3_k298":1.15e-11,"NO3_uncert":0.3}
{"cmpd_name":"(E)-1,4-hexadiene","cmpd_mwt":82.14,"cmpd_formula":"C6H10","cmpd_type":"acyclic di-/polyalkene","cmpd_smiles":"C=CC/C=C/C","cmpd_inchi":"InChI=1S/C6H10/c1-3-5-6-4-2/h3-4,6H,1,5H2,2H3/b6-4+","cmpd_inchikey":"PRBHEGAFLDMLAL-GQCTYLIASA-N","OH_k298":9.1e-11,"OH_uncert":0.3}
{"cmpd_name":"(2Z,4E)-hexa-2,4-diene","cmpd_mwt":82.14,"cmpd_formula":"C6H10","cmpd_type":"acyclic conjugated dialkene","cmpd_smiles":"C/C=C\\C=C\\C","cmpd_inchi":"InChI=1S/C6H10/c1-3-5-6-4-2/h3-6H,1-2H3/b5-3-,6-4+","cmpd_inchikey":"APPOKADJQUIAHP-CIIODKQPSA-N","O3_k298":3.14e-16,"O3_uncert":0.3}
{"cmpd_name":"(2E,4E)-2,4-hexadiene","cmpd_mwt":82.14,"cmpd_formula":"C6H10","cmpd_type":"acyclic conjugated dialkene","cmpd_smiles":"C/C=C/C=C/C","cmpd_inchi":"InChI=1S/C6H10/c1-3-5-6-4-2/h3-6H,1-2H3/b5-3+,6-4+","cmpd_inchikey":"APPOKADJQUIAHP-GGWOSOGESA-N","O3_k298":3.74e-16,"O3_uncert":0.3,"NO3_k298":1.6e-11,"NO3_u_fac":2}
{"cmpd_name":"methylenecyclopentane","cmpd_mwt":82.14,"cmpd_formula":"C6H10","cmpd_type":"cyclic monoalkene","cmpd_smiles":"C=C1CCCC1","cmpd_inchi":"InChI=1S/C6H10/c1-6-4-2-3-5-6/h1-5H2","cmpd_inchikey":"NFJPEKRRHIYYES-UHFFFAOYSA-N","O3_k298":9e-17,"O3_uncert":0.4,"NO3_k298":1.5e-12,"NO3_u_fac":1.5}
{"cmpd_name":"1,5-hexadiene","cmpd_mwt":82.14,"cmpd_formula":"C6H10","cmpd_type":"acyclic di-/polyalkene","cmpd_smiles":"C=CCCC=C","cmpd_inchi":"InChI=1S/C6H10/c1-3-5-6-4-2/h3-4H,1-2,5-6H2","cmpd_inchikey":"PYGSKMBEVAICCR-UHFFFAOYSA-N","OH_k298":6.2e-11,"OH_uncert":0.2,"O3_k298":1.45e-17,"O3_uncert":0.15}
{"cmpd_name":"cyclohexene","cmpd_mwt":82.14,"cmpd_formula":"C6H10","cmpd_type":"cyclic monoalkene","cmpd_smiles":"C1CCC=CC1","cmpd_inchi":"InChI=1S/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2","cmpd_inchikey":"HGCIXCUEYOPUTN-UHFFFAOYSA-N","OH_k298":6.77e-11,"OH_uncert":0.25,"O3_k298":8.1e-17,"O3_uncert":0.25,"NO3_k298":5.6e-13,"NO3_uncert":0.15,"NO3_A":5.83e-12,"NO3_B":698,"NO3_t_low":298,"NO3_t_high":433,"Cl_k298":3.78e-10,"Cl_uncert":0.19,"Cl_A":6.69e-11,"Cl_B":-516,"Cl_t_low":280,"Cl_t_high":360}
{"cmpd_name":"2,3-dimethyl-1,3-butadiene","cmpd_mwt":82.14,"cmpd_formula":"C6H10","cmpd_type":"acyclic conjugated dialkene","cmpd_smiles":"CC(=C)C(=C)C","cmpd_inchi":"InChI=1S/C6H10/c1-5(2)6(3)4/h1,3H2,2,4H3","cmpd_inchikey":"SDJHPPZKZZWAKF-UHFFFAOYSA-N","OH_k298":1.22e-10,"OH_uncert":0.3,"O3_k298":2.56e-17,"O3_uncert":0.3,"O3_A":6.9e-15,"O3_B":1668,"O3_t_low":240,"O3_t_high":324,"NO3_k298":1.9e-12,"NO3_u_fac":1.5,"Cl_k298":4.2e-10,"Cl_uncert":0.19,"Cl_A":4.52e-11,"Cl_B":-664,"Cl_t_low":270,"Cl_t_high":330}
{"cmpd_name":"2-methyl-1,4-pentadiene","cmpd_mwt":82.14,"cmpd_formula":"C6H10","cmpd_type":"acyclic di-/polyalkene","cmpd_smiles":"C=CCC(=C)C","cmpd_inchi":"InChI=1S/C6H10/c1-4-5-6(2)3/h4H,1-2,5H2,3H3","cmpd_inchikey":"DRWYRROCDFQZQF-UHFFFAOYSA-N","OH_k298":7.9e-11,"OH_uncert":0.3,"O3_k298":1.32e-17,"O3_uncert":0.3}
{"cmpd_name":"4-methyl-1,3-pentadiene","cmpd_mwt":82.14,"cmpd_formula":"C6H10","cmpd_type":"acyclic conjugated dialkene","cmpd_smiles":"C=CC=C(C)C","cmpd_inchi":"InChI=1S/C6H10/c1-4-5-6(2)3/h4-5H,1H2,2-3H3","cmpd_inchikey":"CJSBUWDGPXGFGA-UHFFFAOYSA-N","OH_k298":1.31e-10,"OH_uncert":0.3}
{"cmpd_name":"(3E)-hexa-1,3-diene","cmpd_mwt":82.14,"cmpd_formula":"C6H10","cmpd_type":"acyclic conjugated dialkene","cmpd_smiles":"CC/C=C/C=C","cmpd_inchi":"InChI=1S/C6H10/c1-3-5-6-4-2/h3,5-6H,1,4H2,2H3/b6-5+","cmpd_inchikey":"AHAREKHAZNPPMI-AATRIKPKSA-N","OH_k298":1.12e-10,"OH_uncert":0.3}
{"cmpd_name":"2-methyl-1,3-pentadiene","cmpd_mwt":82.14,"cmpd_formula":"C6H10","cmpd_type":"acyclic conjugated dialkene","cmpd_smiles":"CC=CC(=C)C","cmpd_inchi":"InChI=1S/C6H10/c1-4-5-6(2)3/h4-5H,2H2,1,3H3","cmpd_inchikey":"RCJMVGJKROQDCB-UHFFFAOYSA-N","OH_k298":1.36e-10,"OH_uncert":0.3,"O3_k298":8e-17,"O3_uncert":0.3}
{"cmpd_name":"(Z/E)-2,4-hexadiene","cmpd_mwt":82.14,"cmpd_formula":"C6H10","cmpd_type":"acyclic conjugated dialkene","cmpd_smiles":"CC=CC=CC","cmpd_inchi":"InChI=1S/C6H10/c1-3-5-6-4-2/h3-6H,1-2H3","cmpd_inchikey":"APPOKADJQUIAHP-UHFFFAOYSA-N","OH_k298":1.34e-10,"OH_uncert":0.3}
{"cmpd_name":"1-methylcyclopentene","cmpd_mwt":82.14,"cmpd_formula":"C6H10","cmpd_type":"cyclic monoalkene","cmpd_smiles":"CC1=CCCC1","cmpd_inchi":"InChI=1S/C6H10/c1-6-4-2-3-5-6/h4H,2-3,5H2,1H3","cmpd_inchikey":"ATQUFXWBVZUTKO-UHFFFAOYSA-N","O3_k298":6.7e-16,"O3_uncert":0.3,"O3_A":1.8e-15,"O3_B":297,"O3_t_low":240,"O3_t_high":331}
{"cmpd_name":"3-methylcyclopentene","cmpd_mwt":82.14,"cmpd_formula":"C6H10","cmpd_type":"cyclic monoalkene","cmpd_smiles":"CC1CCC=C1","cmpd_inchi":"InChI=1S/C6H10/c1-6-4-2-3-5-6/h2,4,6H,3,5H2,1H3","cmpd_inchikey":"CXOZQHPXKPDQGT-UHFFFAOYSA-N","O3_k298":3.34e-16,"O3_uncert":0.2}
{"cmpd_name":"2-hexyne","cmpd_mwt":82.14,"cmpd_formula":"C6H10","cmpd_type":"alkyne","cmpd_smiles":"CCCC#CC","cmpd_inchi":"InChI=1S/C6H10/c1-3-5-6-4-2/h3,5H2,1-2H3","cmpd_inchikey":"MELUCTCJOARQQG-UHFFFAOYSA-N","NO3_k298":2.8e-14,"NO3_uncert":0.3}
{"cmpd_name":"1-hexyne","cmpd_mwt":82.14,"cmpd_formula":"C6H10","cmpd_type":"alkyne","cmpd_smiles":"CCCCC#C","cmpd_inchi":"InChI=1S/C6H10/c1-3-5-6-4-2/h1H,4-6H2,2H3","cmpd_inchikey":"CGHIBGNXEGJPQZ-UHFFFAOYSA-N","OH_k298":1.08e-11,"NO3_k298":1.46e-15,"NO3_uncert":0.3,"NO3_A":8.95e-12,"NO3_B":2598,"NO3_t_low":295,"NO3_t_high":473}
{"cmpd_name":"(E)-4-methylpent-2-ene","cmpd_mwt":84.16,"cmpd_formula":"C6H12","cmpd_type":"acyclic internal monoalkene","cmpd_smiles":"C/C=C/C(C)C","cmpd_inchi":"InChI=1S/C6H12/c1-4-5-6(2)3/h4-6H,1-3H3/b5-4+","cmpd_inchikey":"LGAQJENWWYGFSN-SNAWJCMRSA-N","OH_k298":6.1e-11,"OH_uncert":0.3}
{"cmpd_name":"cyclohexane","cmpd_mwt":84.16,"cmpd_formula":"C6H12","cmpd_type":"cyclic alkane","cmpd_smiles":"C1CCCCC1","cmpd_inchi":"InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2","cmpd_inchikey":"XDTMQSROBMDMFD-UHFFFAOYSA-N","OH_k298":6.69e-12,"OH_uncert":0.1,"OH_A":3.35e-12,"OH_B":-210,"OH_n":1.86,"OH_t_low":221,"OH_t_high":1347,"NO3_k298":1.35e-16,"NO3_uncert":0.15,"Cl_k298":3.3e-10,"Cl_uncert":0.15,"Cl_A":3.3e-10,"Cl_B":0,"Cl_t_low":248,"Cl_t_high":364}
{"cmpd_name":"3,3-dimethyl-1-butene","cmpd_mwt":84.16,"cmpd_formula":"C6H12","cmpd_type":"terminal monoalkene","cmpd_smiles":"C=CC(C)(C)C","cmpd_inchi":"InChI=1S/C6H12/c1-5-6(2,3)4/h5H,1H2,2-4H3","cmpd_inchikey":"PKXHXOTZMFCXSH-UHFFFAOYSA-N","OH_k298":2.9e-11,"OH_uncert":0.31,"O3_k298":3.8e-18,"O3_uncert":0.21,"O3_A":2.68e-15,"O3_B":1956,"O3_t_low":218,"O3_t_high":288,"NO3_k298":1.5e-14,"NO3_u_fac":1.5}
{"cmpd_name":"2,3-dimethyl-2-butene","cmpd_mwt":84.16,"cmpd_formula":"C6H12","cmpd_type":"acyclic internal monoalkene","cmpd_smiles":"CC(=C(C)C)C","cmpd_inchi":"InChI=1S/C6H12/c1-5(2)6(3)4/h1-4H3","cmpd_inchikey":"WGLLSSPDPJPLOR-UHFFFAOYSA-N","OH_k298":1.1e-10,"OH_uncert":0.2,"O3_k298":1.1e-15,"O3_uncert":0.2,"O3_A":3e-15,"O3_B":300,"O3_t_low":220,"O3_t_high":370,"NO3_k298":5.7e-11,"NO3_u_fac":1.5}
{"cmpd_name":"2,3-dimethyl-1-butene","cmpd_mwt":84.16,"cmpd_formula":"C6H12","cmpd_type":"terminal monoalkene","cmpd_smiles":"CC(=C)C(C)C","cmpd_inchi":"InChI=1S/C6H12/c1-5(2)6(3)4/h6H,1H2,2-4H3","cmpd_inchikey":"OWWIWYDDISJUMY-UHFFFAOYSA-N","O3_k298":1e-17,"O3_uncert":0.3}
{"cmpd_name":"isopropylcyclopropane","cmpd_mwt":84.16,"cmpd_formula":"C6H12","cmpd_type":"cyclic alkane","cmpd_smiles":"CC(C1CC1)C","cmpd_inchi":"InChI=1S/C6H12/c1-5(2)6-3-4-6/h5-6H,3-4H2,1-2H3","cmpd_inchikey":"HPBROFGYTXOJIO-UHFFFAOYSA-N","OH_k298":2.61e-12,"OH_uncert":0.25}
{"cmpd_name":"4-methyl-1-pentene","cmpd_mwt":84.16,"cmpd_formula":"C6H12","cmpd_type":"terminal monoalkene","cmpd_smiles":"C=CCC(C)C","cmpd_inchi":"InChI=1S/C6H12/c1-4-5-6(2)3/h4,6H,1,5H2,2-3H3","cmpd_inchikey":"WSSSPWUEQFSQQG-UHFFFAOYSA-N","O3_k298":8.51e-18,"O3_uncert":0.17,"O3_A":4.72e-15,"O3_B":1883,"O3_t_low":218,"O3_t_high":292,"NO3_k298":1.3e-14,"NO3_u_fac":1.5}
{"cmpd_name":"(Z)-3-methyl-2-pentene","cmpd_mwt":84.16,"cmpd_formula":"C6H12","cmpd_type":"acyclic internal monoalkene","cmpd_smiles":"CC/C(=C\\C)/C","cmpd_inchi":"InChI=1S/C6H12/c1-4-6(3)5-2/h4H,5H2,1-3H3/b6-4-","cmpd_inchikey":"BEQGRRJLJLVQAQ-XQRVVYSFSA-N","O3_k298":4.5e-16,"O3_uncert":0.3,"NO3_k298":8.5e-12,"NO3_u_fac":1.5}
{"cmpd_name":"(E)-3-methyl-2-pentene","cmpd_mwt":84.16,"cmpd_formula":"C6H12","cmpd_type":"acyclic internal monoalkene","cmpd_smiles":"CC/C(=C/C)/C","cmpd_inchi":"InChI=1S/C6H12/c1-4-6(3)5-2/h4H,5H2,1-3H3/b6-4+","cmpd_inchikey":"BEQGRRJLJLVQAQ-GQCTYLIASA-N","O3_k298":5.6e-16,"O3_uncert":0.3,"NO3_k298":8.1e-12,"NO3_u_fac":1.5}
{"cmpd_name":"(Z)-3-hexene","cmpd_mwt":84.16,"cmpd_formula":"C6H12","cmpd_type":"acyclic internal monoalkene","cmpd_smiles":"CC/C=C\\CC","cmpd_inchi":"InChI=1S/C6H12/c1-3-5-6-4-2/h5-6H,3-4H2,1-2H3/b6-5-","cmpd_inchikey":"ZQDPJFUHLCOCRG-WAYWQWQTSA-N","OH_k298":6.27e-11,"OH_uncert":0.11,"O3_k298":1.44e-16,"O3_uncert":0.3,"NO3_k298":4.5e-13,"NO3_u_fac":1.5,"Cl_k298":4.13e-10,"Cl_uncert":0.12}
{"cmpd_name":"(E)-3-hexene","cmpd_mwt":84.16,"cmpd_formula":"C6H12","cmpd_type":"acyclic internal monoalkene","cmpd_smiles":"CC/C=C/CC","cmpd_inchi":"InChI=1S/C6H12/c1-3-5-6-4-2/h5-6H,3-4H2,1-2H3/b6-5+","cmpd_inchikey":"ZQDPJFUHLCOCRG-AATRIKPKSA-N","O3_k298":1.57e-16,"O3_uncert":0.3,"NO3_k298":3.7e-13,"NO3_u_fac":1.5}
{"cmpd_name":"methylcyclopentane","cmpd_mwt":84.16,"cmpd_formula":"C6H12","cmpd_type":"cyclic alkane","cmpd_smiles":"CC1CCCC1","cmpd_inchi":"InChI=1S/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3","cmpd_inchikey":"GDOPTJXRTPNYNR-UHFFFAOYSA-N","OH_k298":7.56e-12,"OH_uncert":0.15,"OH_A":1.67e-12,"OH_B":-454.3,"OH_n":2.1,"OH_t_low":230,"OH_t_high":1344}
{"cmpd_name":"2-ethyl-1-butene","cmpd_mwt":84.16,"cmpd_formula":"C6H12","cmpd_type":"terminal monoalkene","cmpd_smiles":"CCC(=C)CC","cmpd_inchi":"InChI=1S/C6H12/c1-4-6(3)5-2/h3-5H2,1-2H3","cmpd_inchikey":"RYKZRKKEYSRDNF-UHFFFAOYSA-N","O3_k298":1.3e-17,"O3_u_fac":1.5,"NO3_k298":4.5e-13,"NO3_u_fac":1.5,"Cl_k298":3.89e-10,"Cl_uncert":0.11}
{"cmpd_name":"3-methyl-1-pentene","cmpd_mwt":84.16,"cmpd_formula":"C6H12","cmpd_type":"terminal monoalkene","cmpd_smiles":"CC(C=C)CC","cmpd_inchi":"InChI=1S/C6H12/c1-4-6(3)5-2/h4,6H,1,5H2,2-3H3","cmpd_inchikey":"LDTAOIUHUHHCMU-UHFFFAOYSA-N","O3_k298":3.8e-18,"O3_uncert":0.32,"NO3_k298":1.3e-14,"NO3_u_fac":1.5,"Cl_k298":3.85e-10,"Cl_uncert":0.1}
{"cmpd_name":"(Z)-2-hexene","cmpd_mwt":84.16,"cmpd_formula":"C6H12","cmpd_type":"acyclic internal monoalkene","cmpd_smiles":"CCC/C=C\\C","cmpd_inchi":"InChI=1S/C6H12/c1-3-5-6-4-2/h3,5H,4,6H2,1-2H3/b5-3-","cmpd_inchikey":"RYPKRALMXUUNKS-HYXAFXHYSA-N","O3_k298":1.05e-16,"O3_uncert":0.19,"O3_A":3.2e-15,"O3_B":1017,"O3_t_low":278,"O3_t_high":353,"NO3_k298":5.5e-13,"NO3_u_fac":1.5}
{"cmpd_name":"(E)-2-hexene","cmpd_mwt":84.16,"cmpd_formula":"C6H12","cmpd_type":"acyclic internal monoalkene","cmpd_smiles":"CCC/C=C/C","cmpd_inchi":"InChI=1S/C6H12/c1-3-5-6-4-2/h3,5H,4,6H2,1-2H3/b5-3+","cmpd_inchikey":"RYPKRALMXUUNKS-HWKANZROSA-N","OH_k298":6.08e-11,"O3_k298":1.53e-16,"O3_uncert":0.2,"O3_A":7.6e-15,"O3_B":1163,"O3_t_low":278,"O3_t_high":353,"NO3_k298":3.9e-13,"NO3_u_fac":1.5}
{"cmpd_name":"2-methyl-2-pentene","cmpd_mwt":84.16,"cmpd_formula":"C6H12","cmpd_type":"acyclic internal monoalkene","cmpd_smiles":"CCC=C(C)C","cmpd_inchi":"InChI=1S/C6H12/c1-4-5-6(2)3/h5H,4H2,1-3H3","cmpd_inchikey":"JMMZCWZIJXAGKW-UHFFFAOYSA-N","OH_k298":8.9e-11,"OH_uncert":0.25,"O3_k298":4.54e-16,"O3_uncert":0.21,"NO3_k298":8.5e-12,"NO3_u_fac":1.5}
{"cmpd_name":"2-methyl-1-pentene","cmpd_mwt":84.16,"cmpd_formula":"C6H12","cmpd_type":"terminal monoalkene","cmpd_smiles":"CCCC(=C)C","cmpd_inchi":"InChI=1S/C6H12/c1-4-5-6(2)3/h2,4-5H2,1,3H3","cmpd_inchikey":"WWUVJRULCWHUSA-UHFFFAOYSA-N","OH_k298":6.14e-11,"OH_uncert":0.2,"O3_k298":1.6e-17,"O3_uncert":0.31,"NO3_k298":4.4e-13,"NO3_u_fac":1.5}
{"cmpd_name":"1-hexene","cmpd_mwt":84.16,"cmpd_formula":"C6H12","cmpd_type":"terminal monoalkene","cmpd_smiles":"CCCCC=C","cmpd_inchi":"InChI=1S/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3","cmpd_inchikey":"LIKMAJRDDDTEIG-UHFFFAOYSA-N","OH_k298":3.7e-11,"OH_uncert":0.3,"O3_k298":1.15e-17,"O3_uncert":0.2,"O3_A":2.3e-15,"O3_B":1580,"O3_t_low":240,"O3_t_high":353,"NO3_k298":1.8e-14,"NO3_uncert":0.33,"Cl_k298":4e-10,"Cl_uncert":0.1}
{"cmpd_name":"2,3-dimethylbutane","cmpd_mwt":86.18,"cmpd_formula":"C6H14","cmpd_type":"branched alkane","cmpd_smiles":"CC(C(C)C)C","cmpd_inchi":"InChI=1S/C6H14/c1-5(2)6(3)4/h5-6H,1-4H3","cmpd_inchikey":"ZFFMLCVRJBZUDZ-UHFFFAOYSA-N","OH_k298":5.86e-12,"OH_uncert":0.2,"OH_A":6.38e-13,"OH_B":-666,"OH_n":2.47,"OH_t_low":250,"OH_t_high":1292,"NO3_k298":4.24e-16,"NO3_uncert":0.2,"Cl_k298":2.2e-10,"Cl_uncert":0.14}
{"cmpd_name":"2,2-dimethylbutane","cmpd_mwt":86.18,"cmpd_formula":"C6H14","cmpd_type":"branched alkane","cmpd_smiles":"CCC(C)(C)C","cmpd_inchi":"InChI=1S/C6H14/c1-5-6(2,3)4/h5H2,1-4H3","cmpd_inchikey":"HNRMPXKDFBEGFZ-UHFFFAOYSA-N","OH_k298":2.23e-12,"OH_uncert":0.25,"OH_A":3.37e-11,"OH_B":809,"OH_t_low":245,"OH_t_high":328}
{"cmpd_name":"3-methylpentane","cmpd_mwt":86.18,"cmpd_formula":"C6H14","cmpd_type":"branched alkane","cmpd_smiles":"CCC(CC)C","cmpd_inchi":"InChI=1S/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H3","cmpd_inchikey":"PFEOZHBOMNWTJB-UHFFFAOYSA-N","OH_k298":5.54e-12,"OH_uncert":0.25,"OH_A":1.8e-11,"OH_B":351,"OH_t_low":284,"OH_t_high":400,"NO3_k298":2.05e-16,"NO3_uncert":0.25,"Cl_k298":2.69e-10,"Cl_uncert":0.2}
{"cmpd_name":"2-methylpentane","cmpd_mwt":86.18,"cmpd_formula":"C6H14","cmpd_type":"branched alkane","cmpd_smiles":"CCCC(C)C","cmpd_inchi":"InChI=1S/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3","cmpd_inchikey":"AFABGHUZZDYHJO-UHFFFAOYSA-N","OH_k298":5.25e-12,"OH_uncert":0.25,"OH_A":1.77e-11,"OH_B":362,"OH_t_low":283,"OH_t_high":398,"NO3_k298":1.7e-16,"NO3_uncert":0.24,"Cl_k298":2.8e-10,"Cl_uncert":0.14}
{"cmpd_name":"n-hexane","cmpd_mwt":86.18,"cmpd_formula":"C6H14","cmpd_type":"normal alkane","cmpd_smiles":"CCCCCC","cmpd_inchi":"InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3","cmpd_inchikey":"VLKZOEOYAKHREP-UHFFFAOYSA-N","OH_k298":4.97e-12,"OH_uncert":0.15,"OH_A":1.52e-12,"OH_B":-357,"OH_n":2.12,"OH_t_low":240,"OH_t_high":1299,"NO3_k298":1.1e-16,"NO3_uncert":0.36,"Cl_k298":3.3e-10,"Cl_uncert":0.15}
{"cmpd_name":"benzene oxide","cmpd_mwt":94.11,"cmpd_formula":"C6H6O","cmpd_type":"unsaturated ether","cmpd_smiles":"C1=CC2C(C=C1)O2","cmpd_inchi":"InChI=1S/C6H6O/c1-2-4-6-5(3-1)7-6/h1-6H","cmpd_inchikey":"WDFZWSZNOFELJY-UHFFFAOYSA-N","OH_k298":1e-10,"OH_uncert":0.3}
{"cmpd_name":"phenol","cmpd_mwt":94.11,"cmpd_formula":"C6H6O","cmpd_type":"phenol","cmpd_smiles":"Oc1ccccc1","cmpd_inchi":"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H","cmpd_inchikey":"ISWSIDIOOBJBQZ-UHFFFAOYSA-N","OH_k298":2.8e-11,"OH_u_fac":1.4,"OH_A":4.7e-13,"OH_B":-1220,"OH_t_low":290,"OH_t_high":350,"NO3_k298":4.5e-12,"NO3_uncert":0.3,"Cl_k298":2e-10,"Cl_uncert":0.2}
{"cmpd_name":"2,3-dimethylfuran","cmpd_mwt":96.13,"cmpd_formula":"C6H8O","cmpd_type":"furan","cmpd_smiles":"Cc1occc1C","cmpd_inchi":"InChI=1S/C6H8O/c1-5-3-4-7-6(5)2/h3-4H,1-2H3","cmpd_inchikey":"FJSKXQVRKZTKSI-UHFFFAOYSA-N","NO3_k298":5.8e-11,"NO3_u_fac":1.7}
{"cmpd_name":"2,4-dimethylfuran","cmpd_mwt":96.13,"cmpd_formula":"C6H8O","cmpd_type":"furan","cmpd_smiles":"Cc1occ(c1)C","cmpd_inchi":"InChI=1S/C6H8O/c1-5-3-6(2)7-4-5/h3-4H,1-2H3","cmpd_inchikey":"AABTWRKUKUPMJG-UHFFFAOYSA-N","NO3_k298":5.8e-11,"NO3_u_fac":1.7}
{"cmpd_name":"2,5-dimethylfuran","cmpd_mwt":96.13,"cmpd_formula":"C6H8O","cmpd_type":"furan","cmpd_smiles":"Cc1ccc(o1)C","cmpd_inchi":"InChI=1S/C6H8O/c1-5-3-4-6(2)7-5/h3-4H,1-2H3","cmpd_inchikey":"GSNUFIFRDBKVIE-UHFFFAOYSA-N","OH_k298":1.16e-10,"OH_uncert":0.16,"OH_A":1.12e-12,"OH_B":-1383.2,"OH_n":1.6124,"OH_t_low":295,"OH_t_high":635,"O3_k298":4.2e-16,"O3_uncert":0.21,"NO3_k298":8e-11,"NO3_uncert":0.39,"Cl_k298":5.4e-10,"Cl_uncert":0.26}
{"cmpd_name":"2-ethylfuran","cmpd_mwt":96.13,"cmpd_formula":"C6H8O","cmpd_type":"furan","cmpd_smiles":"CCc1ccco1","cmpd_inchi":"InChI=1S/C6H8O/c1-2-6-4-3-5-7-6/h3-5H,2H2,1H3","cmpd_inchikey":"HLPIHRDZBHXTFJ-UHFFFAOYSA-N","OH_k298":1.16e-10,"OH_uncert":0.35,"Cl_k298":4.4e-10,"Cl_uncert":0.25}
{"cmpd_name":"2-cyclohexen-1-one","cmpd_mwt":96.13,"cmpd_formula":"C6H8O","cmpd_type":"unsaturated ketone","cmpd_smiles":"O=C1CCCC=C1","cmpd_inchi":"InChI=1S/C6H8O/c7-6-4-2-1-3-5-6/h2,4H,1,3,5H2","cmpd_inchikey":"FWFSEYBSWVRWGL-UHFFFAOYSA-N","O3_k298":1.2e-18,"O3_uncert":0.42}
{"cmpd_name":"(E)-3-methyl-3-penten-2-one","cmpd_mwt":98.14,"cmpd_formula":"C6H10O","cmpd_type":"unsaturated ketone","cmpd_smiles":"C/C=C(/C(=O)C)\\C","cmpd_inchi":"InChI=1S/C6H10O/c1-4-5(2)6(3)7/h4H,1-3H3/b5-4+","cmpd_inchikey":"ZAMCMCQRTZKGDX-SNAWJCMRSA-N","OH_k298":8e-11,"OH_uncert":0.4}
{"cmpd_name":"5-hexen-2-one","cmpd_mwt":98.14,"cmpd_formula":"C6H10O","cmpd_type":"unsaturated ketone","cmpd_smiles":"C=CCCC(=O)C","cmpd_inchi":"InChI=1S/C6H10O/c1-3-4-5-6(2)7/h3H,1,4-5H2,2H3","cmpd_inchikey":"RNDVGJZUHCKENF-UHFFFAOYSA-N","OH_k298":5.2e-11,"OH_uncert":0.25,"O3_k298":7.2e-17,"O3_uncert":0.39,"NO3_k298":2.15e-14,"NO3_uncert":0.3,"Cl_k298":3.62e-10,"Cl_uncert":0.29,"Cl_A":4.14e-11,"Cl_B":-646,"Cl_t_low":298,"Cl_t_high":363}
{"cmpd_name":"4-methyl-3-penten-2-one","cmpd_mwt":98.14,"cmpd_formula":"C6H10O","cmpd_type":"unsaturated ketone","cmpd_smiles":"CC(=CC(=O)C)C","cmpd_inchi":"InChI=1S/C6H10O/c1-5(2)4-6(3)7/h4H,1-3H3","cmpd_inchikey":"SHOJXDKTYKFBRD-UHFFFAOYSA-N","OH_k298":8.35e-11,"OH_uncert":0.15,"O3_k298":8.1e-18,"O3_uncert":0.15,"NO3_k298":1.44e-13,"NO3_uncert":0.5,"Cl_k298":2.56e-10,"Cl_uncert":0.15}
{"cmpd_name":"3-methyl-3-penten-2-one","cmpd_mwt":98.14,"cmpd_formula":"C6H10O","cmpd_type":"unsaturated ketone","cmpd_smiles":"CC=C(C(=O)C)C","cmpd_inchi":"InChI=1S/C6H10O/c1-4-5(2)6(3)7/h4H,1-3H3","cmpd_inchikey":"ZAMCMCQRTZKGDX-UHFFFAOYSA-N","OH_k298":6.2e-11,"OH_uncert":0.2,"O3_k298":6.17e-17,"O3_uncert":0.48,"NO3_k298":1.55e-13,"NO3_uncert":0.4,"Cl_k298":2.6e-10,"Cl_uncert":0.22}
{"cmpd_name":"4-hexen-2-one","cmpd_mwt":98.14,"cmpd_formula":"C6H10O","cmpd_type":"unsaturated ketone","cmpd_smiles":"CC=CCC(=O)C","cmpd_inchi":"InChI=1S/C6H10O/c1-3-4-5-6(2)7/h3-4H,5H2,1-2H3","cmpd_inchikey":"YRXUQYBLFBZHNE-UHFFFAOYSA-N","OH_k298":6e-11,"OH_uncert":0.4}
{"cmpd_name":"4-hexen-3-one","cmpd_mwt":98.14,"cmpd_formula":"C6H10O","cmpd_type":"unsaturated ketone","cmpd_smiles":"CC=CC(=O)CC","cmpd_inchi":"InChI=1S/C6H10O/c1-3-5-6(7)4-2/h3,5H,4H2,1-2H3","cmpd_inchikey":"FEWIGMWODIRUJM-UHFFFAOYSA-N","OH_k298":9e-11,"OH_uncert":0.25,"O3_k298":6.05e-17,"O3_uncert":0.15,"Cl_k298":3e-10,"Cl_uncert":0.3}
{"cmpd_name":"5-hexen-3-one","cmpd_mwt":98.14,"cmpd_formula":"C6H10O","cmpd_type":"unsaturated ketone","cmpd_smiles":"CCC(=O)CC=C","cmpd_inchi":"InChI=1S/C6H10O/c1-3-5-6(7)4-2/h3H,1,4-5H2,2H3","cmpd_inchikey":"RUJLJMUWUVTHEU-UHFFFAOYSA-N","OH_k298":5.18e-11}
{"cmpd_name":"(E)-2-hexenal","cmpd_mwt":98.14,"cmpd_formula":"C6H10O","cmpd_type":"unsaturated aldehyde","cmpd_smiles":"CCC/C=C/C=O","cmpd_inchi":"InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3/b5-4+","cmpd_inchikey":"MBDOYVRWFFCFHM-SNAWJCMRSA-N","OH_k298":4.3e-11,"OH_uncert":0.3,"OH_A":7.5e-12,"OH_B":-520,"OH_t_low":244,"OH_t_high":374,"O3_k298":1.55e-18,"O3_uncert":0.25,"O3_A":2.06e-16,"O3_B":1457,"O3_t_low":273,"O3_t_high":353,"NO3_k298":1.2e-14,"NO3_uncert":0.5}
{"cmpd_name":"cyclohexanone","cmpd_mwt":98.14,"cmpd_formula":"C6H10O","cmpd_type":"ketone","cmpd_smiles":"O=C1CCCCC1","cmpd_inchi":"InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2","cmpd_inchikey":"JHIVVAPYMSGYDF-UHFFFAOYSA-N","OH_k298":6.4e-12,"OH_uncert":0.35,"Cl_k298":1.8e-10,"Cl_uncert":0.22}
{"cmpd_name":"cyclopentanecarbaldehyde","cmpd_mwt":98.14,"cmpd_formula":"C6H10O","cmpd_type":"aldehyde","cmpd_smiles":"O=CC1CCCC1","cmpd_inchi":"InChI=1S/C6H10O/c7-5-6-3-1-2-4-6/h5-6H,1-4H2","cmpd_inchikey":"VELDYOPRLMJFIK-UHFFFAOYSA-N","OH_k298":3.13e-11,"OH_uncert":0.4,"NO3_k298":2.64e-14,"NO3_uncert":0.3}
{"cmpd_name":"(Z)-4-hexen-1-ol","cmpd_mwt":100.16,"cmpd_formula":"C6H12O","cmpd_type":"unsaturated alcohol","cmpd_smiles":"C/C=C\\CCCO","cmpd_inchi":"InChI=1S/C6H12O/c1-2-3-4-5-6-7/h2-3,7H,4-6H2,1H3/b3-2-","cmpd_inchikey":"VTIODUHBZHNXFP-IHWYPQMZSA-N","OH_k298":8.08e-11,"OH_uncert":0.25,"O3_k298":1.66e-16,"O3_uncert":0.3,"NO3_k298":2.9e-13,"NO3_uncert":0.41}
{"cmpd_name":"oxepane","cmpd_mwt":100.16,"cmpd_formula":"C6H12O","cmpd_type":"ether","cmpd_smiles":"C1CCCCOC1","cmpd_inchi":"InChI=1S/C6H12O/c1-2-4-6-7-5-3-1/h1-6H2","cmpd_inchikey":"UHHKSVZZTYJVEG-UHFFFAOYSA-N","OH_k298":1.8e-11,"OH_uncert":0.3,"OH_A":9.8e-12,"OH_B":-179,"OH_t_low":263,"OH_t_high":372}
{"cmpd_name":"3,3-dimethyl-2-butanone","cmpd_mwt":100.16,"cmpd_formula":"C6H12O","cmpd_type":"ketone","cmpd_smiles":"CC(=O)C(C)(C)C","cmpd_inchi":"InChI=1S/C6H12O/c1-5(7)6(2,3)4/h1-4H3","cmpd_inchikey":"PJGSXYOJTGTZAV-UHFFFAOYSA-N","OH_k298":1.21e-12,"OH_uncert":0.4,"Cl_k298":4.8e-11,"Cl_uncert":0.1}
{"cmpd_name":"3,3-dimethylbutanal","cmpd_mwt":100.16,"cmpd_formula":"C6H12O","cmpd_type":"aldehyde","cmpd_smiles":"O=CCC(C)(C)C","cmpd_inchi":"InChI=1S/C6H12O/c1-6(2,3)4-5-7/h5H,4H2,1-3H3","cmpd_inchikey":"LTNUSYNQZJZUSY-UHFFFAOYSA-N","OH_k298":2.14e-11,"OH_uncert":0.4,"NO3_k298":1.77e-14,"NO3_uncert":0.2}
{"cmpd_name":"2-ethenoxy-2-methylpropane","cmpd_mwt":100.16,"cmpd_formula":"C6H12O","cmpd_type":"unsaturated ether","cmpd_smiles":"C=COC(C)(C)C","cmpd_inchi":"InChI=1S/C6H12O/c1-5-7-6(2,3)4/h5H,1H2,2-4H3","cmpd_inchikey":"PGYJSURPYAAOMM-UHFFFAOYSA-N","OH_k298":1.15e-10,"OH_uncert":0.15,"OH_A":1.82e-11,"OH_B":-549,"OH_t_low":233,"OH_t_high":372,"O3_k298":5.3e-16,"O3_uncert":0.2,"NO3_k298":4.81e-12,"NO3_uncert":0.3}
{"cmpd_name":"4-methyl-2-pentanone","cmpd_mwt":100.16,"cmpd_formula":"C6H12O","cmpd_type":"ketone","cmpd_smiles":"CC(CC(=O)C)C","cmpd_inchi":"InChI=1S/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3","cmpd_inchikey":"NTIZESTWPVYFNL-UHFFFAOYSA-N","OH_k298":1.35e-11,"OH_uncert":0.15,"OH_A":1.18e-12,"OH_B":-724.7794,"OH_t_low":253,"OH_t_high":372,"Cl_k298":1.23e-10,"Cl_uncert":0.15}
{"cmpd_name":"4-methylpentanal","cmpd_mwt":100.16,"cmpd_formula":"C6H12O","cmpd_type":"aldehyde","cmpd_smiles":"O=CCCC(C)C","cmpd_inchi":"InChI=1S/C6H12O/c1-6(2)4-3-5-7/h5-6H,3-4H2,1-2H3","cmpd_inchikey":"JGEGJYXHCFUMJF-UHFFFAOYSA-N","OH_k298":2.63e-11,"OH_uncert":0.4,"NO3_k298":1.74e-14,"NO3_uncert":0.3}
{"cmpd_name":"1-ethenoxy-2-methylpropane","cmpd_mwt":100.16,"cmpd_formula":"C6H12O","cmpd_type":"unsaturated ether","cmpd_smiles":"C=COCC(C)C","cmpd_inchi":"InChI=1S/C6H12O/c1-4-7-5-6(2)3/h4,6H,1,5H2,2-3H3","cmpd_inchikey":"OZCMOJQQLBXBKI-UHFFFAOYSA-N","OH_k298":1.09e-10,"OH_uncert":0.15,"OH_A":1.62e-11,"OH_B":-567,"OH_t_low":233,"OH_t_high":373,"O3_k298":2.85e-16,"O3_uncert":0.22,"NO3_k298":1.99e-12,"NO3_uncert":0.3}
{"cmpd_name":"(Z)-3-hexen-1-ol","cmpd_mwt":100.16,"cmpd_formula":"C6H12O","cmpd_type":"unsaturated alcohol","cmpd_smiles":"OCC/C=C\\CC","cmpd_inchi":"InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3-","cmpd_inchikey":"UFLHIIWVXFIJGU-ARJAWSKDSA-N","OH_k298":1.08e-10,"OH_uncert":0.2,"OH_A":1.54e-11,"OH_B":-580,"OH_t_low":244,"OH_t_high":374,"O3_k298":5.66e-17,"O3_uncert":0.19,"NO3_k298":2.7e-13,"NO3_uncert":0.41,"Cl_k298":3.1e-10,"Cl_uncert":0.15}
{"cmpd_name":"(E)-3-hexen-1-ol","cmpd_mwt":100.16,"cmpd_formula":"C6H12O","cmpd_type":"unsaturated alcohol","cmpd_smiles":"OCC/C=C/CC","cmpd_inchi":"InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3+","cmpd_inchikey":"UFLHIIWVXFIJGU-ONEGZZNKSA-N","OH_k298":9.73e-11,"OH_uncert":0.17,"O3_k298":5.66e-17,"O3_uncert":0.15,"NO3_k298":4.4e-13,"NO3_uncert":0.41,"Cl_k298":3.3e-10,"Cl_uncert":0.15}
{"cmpd_name":"3-methyl-1-penten-3-ol","cmpd_mwt":100.16,"cmpd_formula":"C6H12O","cmpd_type":"unsaturated alcohol","cmpd_smiles":"CC(C=C)(CC)O","cmpd_inchi":"InChI=1S/C6H12O/c1-4-6(3,7)5-2/h4,7H,1,5H2,2-3H3","cmpd_inchikey":"HFYAEUXHCMTPOL-UHFFFAOYSA-N","OH_k298":6.2e-11,"OH_uncert":0.3,"O3_k298":5.2e-18,"O3_uncert":0.1}
{"cmpd_name":"3-methyl-2-pentanone","cmpd_mwt":100.16,"cmpd_formula":"C6H12O","cmpd_type":"ketone","cmpd_smiles":"CCC(C(=O)C)C","cmpd_inchi":"InChI=1S/C6H12O/c1-4-5(2)6(3)7/h5H,4H2,1-3H3","cmpd_inchikey":"UIHCLUNTQKBZGK-UHFFFAOYSA-N","OH_k298":6.11e-12,"OH_uncert":0.15,"OH_A":1.01e-12,"OH_B":-537,"OH_t_low":263,"OH_t_high":373,"Cl_k298":9.4e-11,"Cl_uncert":0.11}
{"cmpd_name":"3-methylpentanal","cmpd_mwt":100.16,"cmpd_formula":"C6H12O","cmpd_type":"aldehyde","cmpd_smiles":"CC(CC)CC=O","cmpd_inchi":"InChI=1S/C6H12O/c1-3-6(2)4-5-7/h5-6H,3-4H2,1-2H3","cmpd_inchikey":"YJWJGLQYQJGEEP-UHFFFAOYSA-N","OH_k298":2.91e-11,"OH_uncert":0.4,"NO3_k298":2.5e-14,"NO3_uncert":0.3}
{"cmpd_name":"2-ethylbutanal","cmpd_mwt":100.16,"cmpd_formula":"C6H12O","cmpd_type":"aldehyde","cmpd_smiles":"CCC(C=O)CC","cmpd_inchi":"InChI=1S/C6H12O/c1-3-6(4-2)5-7/h5-6H,3-4H2,1-2H3","cmpd_inchikey":"UNNGUFMVYQJGTD-UHFFFAOYSA-N","OH_k298":4.02e-11,"OH_uncert":0.4,"NO3_k298":4.63e-14,"NO3_uncert":0.3}
{"cmpd_name":"(E)-2-hexen-1-ol","cmpd_mwt":100.16,"cmpd_formula":"C6H12O","cmpd_type":"unsaturated alcohol","cmpd_smiles":"CCC/C=C/CO","cmpd_inchi":"InChI=1S/C6H12O/c1-2-3-4-5-6-7/h4-5,7H,2-3,6H2,1H3/b5-4+","cmpd_inchikey":"ZCHHRLHTBGRGOT-SNAWJCMRSA-N","OH_k298":7.93e-11,"OH_uncert":0.17,"OH_A":7.82e-12,"OH_B":-690,"OH_t_low":270,"OH_t_high":330,"O3_k298":1.2e-16,"O3_uncert":0.45,"Cl_k298":3.51e-10,"Cl_uncert":0.15}
{"cmpd_name":"(Z)-2-hexen-1-ol","cmpd_mwt":100.16,"cmpd_formula":"C6H12O","cmpd_type":"unsaturated alcohol","cmpd_smiles":"CCC/C=C\\CO","cmpd_inchi":"InChI=1S/C6H12O/c1-2-3-4-5-6-7/h4-5,7H,2-3,6H2,1H3/b5-4-","cmpd_inchikey":"ZCHHRLHTBGRGOT-PLNGDYQASA-N","OH_k298":9.77e-11,"OH_uncert":0.18,"O3_k298":7.44e-17,"O3_uncert":0.14,"NO3_k298":3.7e-13,"NO3_uncert":0.41}
{"cmpd_name":"3-hexanone","cmpd_mwt":100.16,"cmpd_formula":"C6H12O","cmpd_type":"ketone","cmpd_smiles":"CCCC(=O)CC","cmpd_inchi":"InChI=1S/C6H12O/c1-3-5-6(7)4-2/h3-5H2,1-2H3","cmpd_inchikey":"PFCHFHIRKBAQGU-UHFFFAOYSA-N","OH_k298":6.4e-12,"OH_uncert":0.41,"Cl_k298":1.47e-10,"Cl_uncert":0.15}
{"cmpd_name":"2-methylpentanal","cmpd_mwt":100.16,"cmpd_formula":"C6H12O","cmpd_type":"aldehyde","cmpd_smiles":"CC(C=O)CCC","cmpd_inchi":"InChI=1S/C6H12O/c1-3-4-6(2)5-7/h5-6H,3-4H2,1-2H3","cmpd_inchikey":"FTZILAQGHINQQR-UHFFFAOYSA-N","OH_k298":3.3e-11,"OH_uncert":0.39,"NO3_k298":2.79e-14,"NO3_uncert":0.3}
{"cmpd_name":"2-hexanone","cmpd_mwt":100.16,"cmpd_formula":"C6H12O","cmpd_type":"ketone","cmpd_smiles":"CCCCC(=O)C","cmpd_inchi":"InChI=1S/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3","cmpd_inchikey":"QQZOPKMRPOGIEB-UHFFFAOYSA-N","OH_k298":7.5e-12,"OH_uncert":0.31,"OH_A":8.4e-13,"OH_B":-654,"OH_t_low":263,"OH_t_high":353,"Cl_k298":2e-10,"Cl_uncert":0.15}
{"cmpd_name":"hexanal","cmpd_mwt":100.16,"cmpd_formula":"C6H12O","cmpd_type":"aldehyde","cmpd_smiles":"CCCCCC=O","cmpd_inchi":"InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3","cmpd_inchikey":"JARKCYVAAOWBJS-UHFFFAOYSA-N","OH_k298":2.85e-11,"OH_uncert":0.15,"OH_A":4.28e-12,"OH_B":-565,"OH_t_low":263,"OH_t_high":353,"NO3_k298":1.61e-14,"NO3_uncert":0.15,"Cl_k298":2.79e-10,"Cl_uncert":0.2,"Cl_A":8.6e-11,"Cl_B":-349,"Cl_t_low":265,"Cl_t_high":381}
{"cmpd_name":"1-ethenoxybutane","cmpd_mwt":100.16,"cmpd_formula":"C6H12O","cmpd_type":"unsaturated ether","cmpd_smiles":"CCCCOC=C","cmpd_inchi":"InChI=1S/C6H12O/c1-3-5-6-7-4-2/h4H,2-3,5-6H2,1H3","cmpd_inchikey":"UZKWTJUDCOPSNM-UHFFFAOYSA-N","OH_k298":1.09e-10,"OH_uncert":0.15,"OH_A":1.6e-11,"OH_B":-572,"OH_t_low":232,"OH_t_high":373,"O3_k298":2.6e-16,"O3_uncert":0.38,"NO3_k298":2e-12,"NO3_uncert":0.44}
{"cmpd_name":"cyclohexanol","cmpd_mwt":100.16,"cmpd_formula":"C6H12O","cmpd_type":"alcohol or glycol","cmpd_smiles":"OC1CCCCC1","cmpd_inchi":"InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2","cmpd_inchikey":"HPXRVTGHNJAIIH-UHFFFAOYSA-N","OH_k298":1.7e-11,"OH_uncert":0.3,"Cl_k298":3.21e-10,"Cl_uncert":0.1}
{"cmpd_name":"2,3-dimethyl-2-butanol","cmpd_mwt":102.17,"cmpd_formula":"C6H14O","cmpd_type":"alcohol or glycol","cmpd_smiles":"CC(C(O)(C)C)C","cmpd_inchi":"InChI=1S/C6H14O/c1-5(2)6(3,4)7/h5,7H,1-4H3","cmpd_inchikey":"IKECULIHBUCAKR-UHFFFAOYSA-N","OH_k298":9.3e-12,"OH_uncert":0.2,"OH_A":1.45e-12,"OH_B":-554,"OH_t_low":268,"OH_t_high":354,"Cl_k298":1e-10,"Cl_uncert":0.25,"Cl_A":5.2e-11,"Cl_B":-195,"Cl_t_low":267,"Cl_t_high":384}
{"cmpd_name":"4-methyl-2-pentanol","cmpd_mwt":102.17,"cmpd_formula":"C6H14O","cmpd_type":"alcohol or glycol","cmpd_smiles":"CC(CC(O)C)C","cmpd_inchi":"InChI=1S/C6H14O/c1-5(2)4-6(3)7/h5-7H,4H2,1-3H3","cmpd_inchikey":"WVYWICLMDOOCFB-UHFFFAOYSA-N","OH_k298":1.7e-11,"OH_uncert":0.2}
{"cmpd_name":"diisopropyl ether","cmpd_mwt":102.17,"cmpd_formula":"C6H14O","cmpd_type":"ether","cmpd_smiles":"CC(OC(C)C)C","cmpd_inchi":"InChI=1S/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3","cmpd_inchikey":"ZAFNJMIOTHYJRJ-UHFFFAOYSA-N","OH_k298":1e-11,"OH_uncert":0.15,"OH_A":2.97e-12,"OH_B":-361,"OH_t_low":230,"OH_t_high":400,"NO3_k298":5.1e-15,"NO3_uncert":0.25,"NO3_A":1.97e-12,"NO3_B":1772,"NO3_t_low":257,"NO3_t_high":364,"Cl_k298":1.66e-10,"Cl_uncert":0.15}
{"cmpd_name":"2-methoxy-2-methylbutane","cmpd_mwt":102.17,"cmpd_formula":"C6H14O","cmpd_type":"ether","cmpd_smiles":"CCC(OC)(C)C","cmpd_inchi":"InChI=1S/C6H14O/c1-5-6(2,3)7-4/h5H2,1-4H3","cmpd_inchikey":"HVZJRWJGKQPSFL-UHFFFAOYSA-N","OH_k298":5.6e-12,"OH_uncert":0.15,"OH_A":3.13e-12,"OH_B":-172,"OH_t_low":231,"OH_t_high":300,"NO3_k298":2.2e-15,"NO3_uncert":0.41,"NO3_A":1.06e-12,"NO3_B":1843,"NO3_t_low":257,"NO3_t_high":367}
{"cmpd_name":"2-methyl-2-pentanol","cmpd_mwt":102.17,"cmpd_formula":"C6H14O","cmpd_type":"alcohol or glycol","cmpd_smiles":"CCCC(O)(C)C","cmpd_inchi":"InChI=1S/C6H14O/c1-4-5-6(2,3)7/h7H,4-5H2,1-3H3","cmpd_inchikey":"WFRBDWRZVBPBDO-UHFFFAOYSA-N","OH_k298":7.1e-12,"OH_uncert":0.2}
{"cmpd_name":"2-hexanol","cmpd_mwt":102.17,"cmpd_formula":"C6H14O","cmpd_type":"alcohol or glycol","cmpd_smiles":"CCCCC(O)C","cmpd_inchi":"InChI=1S/C6H14O/c1-3-4-5-6(2)7/h6-7H,3-5H2,1-2H3","cmpd_inchikey":"QNVRIHYSUZMSGM-UHFFFAOYSA-N","OH_k298":1.2e-11,"OH_uncert":0.25}
{"cmpd_name":"1-hexanol","cmpd_mwt":102.17,"cmpd_formula":"C6H14O","cmpd_type":"alcohol or glycol","cmpd_smiles":"CCCCCCO","cmpd_inchi":"InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3","cmpd_inchikey":"ZSIAUFGUXNUGDI-UHFFFAOYSA-N","OH_k298":1.3e-11,"OH_uncert":0.25,"Cl_k298":3.1e-10,"Cl_uncert":0.26}
{"cmpd_name":"1-ethoxybutane","cmpd_mwt":102.17,"cmpd_formula":"C6H14O","cmpd_type":"ether","cmpd_smiles":"CCCCOCC","cmpd_inchi":"InChI=1S/C6H14O/c1-3-5-6-7-4-2/h3-6H2,1-2H3","cmpd_inchikey":"PZHIWRCQKBBTOW-UHFFFAOYSA-N","OH_k298":2.2e-11,"OH_uncert":0.15,"OH_A":6.6e-12,"OH_B":-362,"OH_t_low":243,"OH_t_high":371}
{"cmpd_name":"1-propoxypropane","cmpd_mwt":102.17,"cmpd_formula":"C6H14O","cmpd_type":"ether","cmpd_smiles":"CCCOCCC","cmpd_inchi":"InChI=1S/C6H14O/c1-3-5-7-6-4-2/h3-6H2,1-2H3","cmpd_inchikey":"POLCUAVZOMRGSN-UHFFFAOYSA-N","OH_k298":2.09e-11,"OH_uncert":0.1,"OH_A":1.21e-12,"OH_B":-854,"OH_n":2.19,"OH_t_low":230,"OH_t_high":1381,"NO3_k298":6e-15,"NO3_uncert":0.25,"NO3_A":3.2e-12,"NO3_B":1868,"NO3_t_low":258,"NO3_t_high":373,"Cl_k298":3.7e-10,"Cl_uncert":0.16}
{"cmpd_name":"2-ethoxy-2-methylpropane","cmpd_mwt":102.17,"cmpd_formula":"C6H14O","cmpd_type":"ether","cmpd_smiles":"CCOC(C)(C)C","cmpd_inchi":"InChI=1S/C6H14O/c1-5-7-6(2,3)4/h5H2,1-4H3","cmpd_inchikey":"NUMQCACRALPSHD-UHFFFAOYSA-N","OH_k298":8.7e-12,"OH_uncert":0.2,"OH_A":3.4e-12,"OH_B":-280,"OH_t_low":230,"OH_t_high":400,"NO3_k298":8.56e-15,"NO3_u_fac":1.6,"NO3_A":1.92e-12,"NO3_B":1613,"NO3_t_low":257,"NO3_t_high":363,"Cl_k298":1.5e-10,"Cl_uncert":0.2}
{"cmpd_name":"5-methylfurfural","cmpd_mwt":110.11,"cmpd_formula":"C6H6O2","cmpd_type":"unsaturated non-aromatic oxygenate","cmpd_smiles":"Cc1ccc(o1)C=O","cmpd_inchi":"InChI=1S/C6H6O2/c1-5-2-3-6(4-7)8-5/h2-4H,1H3","cmpd_inchikey":"OUDFNZMQXZILJD-UHFFFAOYSA-N","OH_k298":5.1e-11,"OH_uncert":0.3,"NO3_k298":5.51e-12,"NO3_uncert":0.3,"Cl_k298":5.1e-11,"Cl_uncert":0.29}
{"cmpd_name":"(2E,4E)-muconaldehyde","cmpd_mwt":110.11,"cmpd_formula":"C6H6O2","cmpd_type":"unsaturated aldehyde","cmpd_smiles":"O=C/C=C/C=C/C=O","cmpd_inchi":"InChI=1S/C6H6O2/c7-5-3-1-2-4-6-8/h1-6H/b3-1+,4-2+","cmpd_inchikey":"NDCAAPXLWRAESY-ZPUQHVIOSA-N","OH_k298":8.2e-11,"OH_uncert":0.4}
{"cmpd_name":"(2Z,4E)-muconaldehyde","cmpd_mwt":110.11,"cmpd_formula":"C6H6O2","cmpd_type":"unsaturated aldehyde","cmpd_smiles":"O=C/C=C/C=C\\C=O","cmpd_inchi":"InChI=1S/C6H6O2/c7-5-3-1-2-4-6-8/h1-6H/b3-1-,4-2+","cmpd_inchikey":"NDCAAPXLWRAESY-HSFFGMMNSA-N","OH_k298":9.1e-11,"OH_uncert":0.41}
{"cmpd_name":"muconaldehyde","cmpd_mwt":110.11,"cmpd_formula":"C6H6O2","cmpd_type":"unsaturated aldehyde","cmpd_smiles":"O=CC=CC=CC=O","cmpd_inchi":"InChI=1S/C6H6O2/c7-5-3-1-2-4-6-8/h1-6H","cmpd_inchikey":"NDCAAPXLWRAESY-UHFFFAOYSA-N"}
{"cmpd_name":"catechol","cmpd_mwt":110.11,"cmpd_formula":"C6H6O2","cmpd_type":"phenol","cmpd_smiles":"Oc1ccccc1O","cmpd_inchi":"InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H","cmpd_inchikey":"YCIMNLLNPGFGHC-UHFFFAOYSA-N","OH_k298":1e-10,"OH_u_fac":1.4,"O3_k298":9.2e-18,"O3_u_fac":1.4,"NO3_k298":9.8e-11,"NO3_u_fac":1.5}
{"cmpd_name":"(Z)-3-hexene-2,5-dione","cmpd_mwt":112.13,"cmpd_formula":"C6H8O2","cmpd_type":"unsaturated ketone","cmpd_smiles":"CC(=O)/C=C\\C(=O)C","cmpd_inchi":"InChI=1S/C6H8O2/c1-5(7)3-4-6(2)8/h3-4H,1-2H3/b4-3-","cmpd_inchikey":"OTSKZNVDZOOHRX-ARJAWSKDSA-N","OH_k298":7.2e-11,"OH_uncert":0.4,"O3_k298":1.8e-18,"O3_uncert":0.39}
{"cmpd_name":"(E)-3-hexene-2,5-dione","cmpd_mwt":112.13,"cmpd_formula":"C6H8O2","cmpd_type":"unsaturated ketone","cmpd_smiles":"CC(=O)/C=C/C(=O)C","cmpd_inchi":"InChI=1S/C6H8O2/c1-5(7)3-4-6(2)8/h3-4H,1-2H3/b4-3+","cmpd_inchikey":"OTSKZNVDZOOHRX-ONEGZZNKSA-N","OH_k298":5.1e-11,"OH_uncert":0.5,"O3_k298":8.3e-18,"O3_uncert":0.4}
{"cmpd_name":"1,2-divinyloxyethane","cmpd_mwt":114.14,"cmpd_formula":"C6H10O2","cmpd_type":"unsaturated ether","cmpd_smiles":"C=COCCOC=C","cmpd_inchi":"InChI=1S/C6H10O2/c1-3-7-5-6-8-4-2/h3-4H,1-2,5-6H2","cmpd_inchikey":"ZXHDVRATSGZISC-UHFFFAOYSA-N","OH_k298":1.27e-10,"OH_uncert":0.3,"O3_k298":3.55e-16,"O3_u_fac":1.7,"NO3_k298":2.08e-12,"NO3_uncert":0.42}
{"cmpd_name":"2,5-hexanedione","cmpd_mwt":114.14,"cmpd_formula":"C6H10O2","cmpd_type":"ketone","cmpd_smiles":"CC(=O)CCC(=O)C","cmpd_inchi":"InChI=1S/C6H10O2/c1-5(7)3-4-6(2)8/h3-4H2,1-2H3","cmpd_inchikey":"OJVAMHKKJGICOG-UHFFFAOYSA-N","OH_k298":7.13e-12,"OH_uncert":0.4}
{"cmpd_name":"3-methylpentane-2,4-dione","cmpd_mwt":114.14,"cmpd_formula":"C6H10O2","cmpd_type":"ketone","cmpd_smiles":"CC(C(=O)C)C(=O)C","cmpd_inchi":"InChI=1S/C6H10O2/c1-4(5(2)7)6(3)8/h4H,1-3H3","cmpd_inchikey":"GSOHKPVFCOWKPU-UHFFFAOYSA-N","OH_k298":1.16e-11,"OH_uncert":0.3}
{"cmpd_name":"4-hydroxy-3-methyl-3-penten-2-one","cmpd_mwt":114.14,"cmpd_formula":"C6H10O2","cmpd_type":"unsaturated non-aromatic oxygenate","cmpd_smiles":"CC(=C(O)C)C(=O)C","cmpd_inchi":"InChI=1S/C6H10O2/c1-4(5(2)7)6(3)8/h7H,1-3H3","cmpd_inchikey":"ZBCJFUZOIPBJEF-UHFFFAOYSA-N","OH_k298":6.1e-11,"OH_uncert":0.3}
{"cmpd_name":"hexane-2,3-dione","cmpd_mwt":114.14,"cmpd_formula":"C6H10O2","cmpd_type":"alpha-dicarbonyl","cmpd_smiles":"CCCC(=O)C(=O)C","cmpd_inchi":"InChI=1S/C6H10O2/c1-3-4-6(8)5(2)7/h3-4H2,1-2H3","cmpd_inchikey":"MWVFCEVNXHTDNF-UHFFFAOYSA-N","OH_k298":3.6e-12,"Cl_k298":8.8e-11,"Cl_uncert":0.1}
{"cmpd_name":"ethyl crotonate","cmpd_mwt":114.14,"cmpd_formula":"C6H10O2","cmpd_type":"unsaturated ester","cmpd_smiles":"CCOC(=O)/C=C/C","cmpd_inchi":"InChI=1S/C6H10O2/c1-3-5-6(7)8-4-2/h3,5H,4H2,1-2H3/b5-3+","cmpd_inchikey":"ZFDIRQKJPRINOQ-HWKANZROSA-N","OH_k298":5e-11,"OH_uncert":0.12,"O3_k298":8e-18,"O3_uncert":0.23,"Cl_k298":2.52e-10,"Cl_uncert":0.3}
{"cmpd_name":"ethyl methacrylate","cmpd_mwt":114.14,"cmpd_formula":"C6H10O2","cmpd_type":"unsaturated ester","cmpd_smiles":"CCOC(=O)C(=C)C","cmpd_inchi":"InChI=1S/C6H10O2/c1-4-8-6(7)5(2)3/h2,4H2,1,3H3","cmpd_inchikey":"SUPCQIBBMFXVTL-UHFFFAOYSA-N","OH_k298":4.3e-11,"OH_uncert":0.26,"O3_k298":7.7e-17,"O3_uncert":0.39,"NO3_k298":4.79e-15,"NO3_uncert":0.2,"Cl_k298":2.71e-10,"Cl_uncert":0.4}
{"cmpd_name":"(E)-2-methyl-2-butenoic acid methyl ester","cmpd_mwt":114.14,"cmpd_formula":"C6H10O2","cmpd_type":"unsaturated ester","cmpd_smiles":"COC(=O)/C(=C/C)/C","cmpd_inchi":"InChI=1S/C6H10O2/c1-4-5(2)6(7)8-3/h4H,1-3H3/b5-4+","cmpd_inchikey":"YYJWBYNQJLBIGS-SNAWJCMRSA-N","O3_k298":6.72e-17,"O3_uncert":0.2,"NO3_k298":4.9e-14,"NO3_uncert":0.3}
{"cmpd_name":"methyl-3-methyl-2-butenoate","cmpd_mwt":114.14,"cmpd_formula":"C6H10O2","cmpd_type":"unsaturated ester","cmpd_smiles":"COC(=O)C=C(C)C","cmpd_inchi":"InChI=1S/C6H10O2/c1-5(2)4-6(7)8-3/h4H,1-3H3","cmpd_inchikey":"FZIBCCGGICGWBP-UHFFFAOYSA-N","OH_k298":4.63e-11,"OH_uncert":0.15,"OH_A":2.78e-12,"OH_B":-838,"OH_t_low":288,"OH_t_high":314,"O3_k298":1.3e-18,"O3_uncert":0.2,"NO3_k298":1.4e-14,"NO3_uncert":0.3,"Cl_k298":3.18e-10,"Cl_uncert":0.18}
{"cmpd_name":"4-hydroxy-4-methyl-2-pentanone","cmpd_mwt":116.16,"cmpd_formula":"C6H12O2","cmpd_type":"alcohol ketone","cmpd_smiles":"CC(=O)CC(O)(C)C","cmpd_inchi":"InChI=1S/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3","cmpd_inchikey":"SWXVUIWOUIDPGS-UHFFFAOYSA-N","OH_k298":4.5e-12,"OH_uncert":0.23,"OH_A":5.42e-13,"OH_B":-630.77445,"OH_t_low":298,"OH_t_high":354,"Cl_k298":7.4e-11,"Cl_uncert":0.1}
{"cmpd_name":"t-butyl acetate","cmpd_mwt":116.16,"cmpd_formula":"C6H12O2","cmpd_type":"ester","cmpd_smiles":"CC(=O)OC(C)(C)C","cmpd_inchi":"InChI=1S/C6H12O2/c1-5(7)8-6(2,3)4/h1-4H3","cmpd_inchikey":"WMOVHXAZOJBABW-UHFFFAOYSA-N","OH_k298":5.75e-13,"OH_uncert":0.25,"OH_A":2.87e-13,"OH_B":-211,"OH_n":2,"OH_t_low":253,"OH_t_high":372,"Cl_k298":1.75e-11,"Cl_uncert":0.2}
{"cmpd_name":"2-methylpropyl acetate","cmpd_mwt":116.16,"cmpd_formula":"C6H12O2","cmpd_type":"ester","cmpd_smiles":"CC(COC(=O)C)C","cmpd_inchi":"InChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3","cmpd_inchikey":"GJRQTCIYDGXPES-UHFFFAOYSA-N","OH_k298":6.47e-12,"OH_uncert":0.15,"OH_A":1.35e-13,"OH_B":-1157,"OH_n":2,"OH_t_low":263,"OH_t_high":372,"Cl_k298":1.04e-10,"Cl_uncert":0.2}
{"cmpd_name":"5-hydroxy-2-hexanone","cmpd_mwt":116.16,"cmpd_formula":"C6H12O2","cmpd_type":"alcohol ketone","cmpd_smiles":"CC(CCC(=O)C)O","cmpd_inchi":"InChI=1S/C6H12O2/c1-5(7)3-4-6(2)8/h5,7H,3-4H2,1-2H3","cmpd_inchikey":"ZSDLLTJVENEIDW-UHFFFAOYSA-N","OH_k298":2.2e-11}
{"cmpd_name":"6-hydroxy-3-hexanone","cmpd_mwt":116.16,"cmpd_formula":"C6H12O2","cmpd_type":"alcohol ketone","cmpd_smiles":"OCCCC(=O)CC","cmpd_inchi":"InChI=1S/C6H12O2/c1-2-6(8)4-3-5-7/h7H,2-5H2,1H3","cmpd_inchikey":"APQMHEQLBDXGMP-UHFFFAOYSA-N","OH_k298":1.7e-11,"OH_uncert":0.4}
{"cmpd_name":"2-butyl acetate","cmpd_mwt":116.16,"cmpd_formula":"C6H12O2","cmpd_type":"ester","cmpd_smiles":"CCC(OC(=O)C)C","cmpd_inchi":"InChI=1S/C6H12O2/c1-4-5(2)8-6(3)7/h5H,4H2,1-3H3","cmpd_inchikey":"DCKVNWZUADLDEH-UHFFFAOYSA-N","OH_k298":6.1e-12,"OH_uncert":0.2,"OH_A":9.63e-14,"OH_B":-1240,"OH_n":2,"OH_t_low":263,"OH_t_high":372,"Cl_k298":8.8e-11,"Cl_uncert":0.2}
{"cmpd_name":"4-hydroxy-3-hexanone","cmpd_mwt":116.16,"cmpd_formula":"C6H12O2","cmpd_type":"alcohol ketone","cmpd_smiles":"CCC(=O)C(CC)O","cmpd_inchi":"InChI=1S/C6H12O2/c1-3-5(7)6(8)4-2/h5,7H,3-4H2,1-2H3","cmpd_inchikey":"SKCYVGUCBRYGTE-UHFFFAOYSA-N","OH_k298":1.54e-11,"OH_uncert":0.31,"OH_A":2.84e-12,"OH_B":-504,"OH_t_low":280,"OH_t_high":365,"NO3_k298":1.4e-15,"NO3_uncert":0.25}
{"cmpd_name":"ethyl butanoate","cmpd_mwt":116.16,"cmpd_formula":"C6H12O2","cmpd_type":"ester","cmpd_smiles":"CCCC(=O)OCC","cmpd_inchi":"InChI=1S/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3","cmpd_inchikey":"OBNCKNCVKJNDBV-UHFFFAOYSA-N","OH_k298":4.5e-12,"OH_uncert":0.36,"Cl_k298":1.02e-10,"Cl_uncert":0.15}
{"cmpd_name":"3-hydroxy-2-hexanone","cmpd_mwt":116.16,"cmpd_formula":"C6H12O2","cmpd_type":"alcohol ketone","cmpd_smiles":"CCCC(C(=O)C)O","cmpd_inchi":"InChI=1S/C6H12O2/c1-3-4-6(8)5(2)7/h6,8H,3-4H2,1-2H3","cmpd_inchikey":"UHSBCAJZDUQTHH-UHFFFAOYSA-N","OH_k298":2.2e-11,"OH_uncert":0.4}
{"cmpd_name":"methyl n-pentanoate","cmpd_mwt":116.16,"cmpd_formula":"C6H12O2","cmpd_type":"ester","cmpd_smiles":"CCCCC(=O)OC","cmpd_inchi":"InChI=1S/C6H12O2/c1-3-4-5-6(7)8-2/h3-5H2,1-2H3","cmpd_inchikey":"HNBDRPTVWVGKBR-UHFFFAOYSA-N","OH_k298":5.26e-12,"OH_uncert":0.25,"OH_A":1.69e-13,"OH_B":-1028,"OH_n":2,"OH_t_low":263,"OH_t_high":372,"Cl_k298":6.8e-11,"Cl_uncert":0.29}
{"cmpd_name":"n-butyl acetate","cmpd_mwt":116.16,"cmpd_formula":"C6H12O2","cmpd_type":"ester","cmpd_smiles":"CCCCOC(=O)C","cmpd_inchi":"InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3","cmpd_inchikey":"DKPFZGUDAPQIHT-UHFFFAOYSA-N","OH_k298":5.66e-12,"OH_uncert":0.2,"OH_A":2.73e-13,"OH_B":-908,"OH_n":2,"OH_t_low":263,"OH_t_high":372,"Cl_k298":1.22e-10,"Cl_uncert":0.15,"Cl_A":5.34e-11,"Cl_B":-245,"Cl_t_low":265,"Cl_t_high":383}
{"cmpd_name":"n-propyl propanoate","cmpd_mwt":116.16,"cmpd_formula":"C6H12O2","cmpd_type":"ester","cmpd_smiles":"CCCOC(=O)CC","cmpd_inchi":"InChI=1S/C6H12O2/c1-3-5-8-6(7)4-2/h3-5H2,1-2H3","cmpd_inchikey":"MCSINKKTEDDPNK-UHFFFAOYSA-N","OH_k298":4e-12,"OH_uncert":0.3,"Cl_k298":9.02e-11,"Cl_uncert":0.15}
{"cmpd_name":"methyl 2,2-dimethylpropanoate","cmpd_mwt":116.16,"cmpd_formula":"C6H12O2","cmpd_type":"ester","cmpd_smiles":"COC(=O)C(C)(C)C","cmpd_inchi":"InChI=1S/C6H12O2/c1-6(2,3)5(7)8-4/h1-4H3","cmpd_inchikey":"CNMFHDIDIMZHKY-UHFFFAOYSA-N","OH_k298":1.19e-12,"OH_uncert":0.25,"OH_A":1.11e-15,"OH_B":-2096,"OH_n":6.95,"OH_t_low":250,"OH_t_high":370,"Cl_k298":3.93e-11,"Cl_uncert":0.15}
{"cmpd_name":"2-methyl-2,4-pentanediol","cmpd_mwt":118.17,"cmpd_formula":"C6H14O2","cmpd_type":"alcohol or glycol","cmpd_smiles":"CC(CC(O)(C)C)O","cmpd_inchi":"InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3","cmpd_inchikey":"SVTBMSDMJJWYQN-UHFFFAOYSA-N","OH_k298":1.36e-11,"OH_uncert":0.3}
{"cmpd_name":"2-butoxyethanol","cmpd_mwt":118.17,"cmpd_formula":"C6H14O2","cmpd_type":"alcohol or glycol ether","cmpd_smiles":"CCCCOCCO","cmpd_inchi":"InChI=1S/C6H14O2/c1-2-3-5-8-6-4-7/h7H,2-6H2,1H3","cmpd_inchikey":"POAOYUHQDCAZBD-UHFFFAOYSA-N","OH_k298":3e-11,"OH_uncert":0.5,"NO3_k298":3.1e-15,"NO3_uncert":0.25}
{"cmpd_name":"1,2-diethoxyethane","cmpd_mwt":118.17,"cmpd_formula":"C6H14O2","cmpd_type":"ether","cmpd_smiles":"CCOCCOCC","cmpd_inchi":"InChI=1S/C6H14O2/c1-3-7-5-6-8-4-2/h3-6H2,1-2H3","cmpd_inchikey":"LZDKZFUFMNSQCJ-UHFFFAOYSA-N","OH_k298":5.7e-11,"OH_uncert":0.25,"OH_A":5.22e-13,"OH_B":-1400,"OH_n":2,"OH_t_low":298,"OH_t_high":372}
{"cmpd_name":"1,4-dimethoxybutane","cmpd_mwt":118.17,"cmpd_formula":"C6H14O2","cmpd_type":"ether","cmpd_smiles":"COCCCCOC","cmpd_inchi":"InChI=1S/C6H14O2/c1-7-5-3-4-6-8-2/h3-6H2,1-2H3","cmpd_inchikey":"HMCUNLUHTBHKTB-UHFFFAOYSA-N","OH_k298":3e-11,"OH_uncert":0.2}
{"cmpd_name":"1-chlorohexane","cmpd_mwt":120.62,"cmpd_formula":"C6H13Cl","cmpd_type":"haloalkane (separated)","cmpd_smiles":"CCCCCCCl","cmpd_inchi":"InChI=1S/C6H13Cl/c1-2-3-4-5-6-7/h2-6H2,1H3","cmpd_inchikey":"MLRVZFYXUZQSRU-UHFFFAOYSA-N","OH_k298":3.91e-12,"OH_uncert":0.2,"OH_A":4.79e-11,"OH_B":747,"OH_t_low":295,"OH_t_high":353}
{"cmpd_name":"nitrobenzene","cmpd_mwt":123.11,"cmpd_formula":"C6H5NO2","cmpd_type":"nitrophenol","cmpd_smiles":"[O-][N+](=O)c1ccccc1","cmpd_inchi":"InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H","cmpd_inchikey":"LQNUZADURLCDLV-UHFFFAOYSA-N","OH_k298":1.4e-13,"OH_u_fac":1.6,"OH_A":6e-13,"OH_B":440,"OH_t_low":250,"OH_t_high":370,"Cl_k298":9.4e-13,"Cl_uncert":0.26}
{"cmpd_name":"2-ethoxyethyl acetate","cmpd_mwt":132.16,"cmpd_formula":"C6H12O3","cmpd_type":"alcohol or glycol ether ester","cmpd_smiles":"CCOCCOC(=O)C","cmpd_inchi":"InChI=1S/C6H12O3/c1-3-8-4-5-9-6(2)7/h3-5H2,1-2H3","cmpd_inchikey":"SVONRAPFKPVNKG-UHFFFAOYSA-N","OH_k298":1.21e-11,"OH_uncert":0.3,"OH_A":1.4e-12,"OH_B":-642,"OH_t_low":273,"OH_t_high":368}
{"cmpd_name":"2-(2-ethoxyethoxy)ethanol","cmpd_mwt":134.17,"cmpd_formula":"C6H14O3","cmpd_type":"alcohol or glycol ether","cmpd_smiles":"OCCOCCOCC","cmpd_inchi":"InChI=1S/C6H14O3/c1-2-8-5-6-9-4-3-7/h7H,2-6H2,1H3","cmpd_inchikey":"XXJWXESWEXIICW-UHFFFAOYSA-N","OH_k298":5.72e-11,"OH_uncert":0.35}
{"cmpd_name":"1,1,3-trimethoxypropane","cmpd_mwt":134.17,"cmpd_formula":"C6H14O3","cmpd_type":"ether","cmpd_smiles":"COCCC(OC)OC","cmpd_inchi":"InChI=1S/C6H14O3/c1-7-5-4-6(8-2)9-3/h6H,4-5H2,1-3H3","cmpd_inchikey":"FKZYYYDRLJCHGL-UHFFFAOYSA-N","OH_k298":1.67e-11,"OH_uncert":0.35}
{"cmpd_name":"1-nitrocyclohexene","cmpd_mwt":127.14,"cmpd_formula":"C6H9NO2","cmpd_type":"unsaturated nitro compound","cmpd_smiles":"[O-][N+](=O)C1=CCCCC1","cmpd_inchi":"InChI=1S/C6H9NO2/c8-7(9)6-4-2-1-3-5-6/h4H,1-3,5H2","cmpd_inchikey":"DJBRXNRKYAWTBL-UHFFFAOYSA-N","OH_k298":4.37e-11,"O3_k298":1.4e-18,"O3_uncert":0.3,"O3_A":1.3e-16,"O3_B":1419,"O3_t_low":240,"O3_t_high":331}
{"cmpd_name":"3,4-dihydroxy-3-hexene-2,5-dione","cmpd_mwt":144.13,"cmpd_formula":"C6H8O4","cmpd_type":"unsaturated non-aromatic oxygenate","cmpd_smiles":"OC(=C(C(=O)C)O)C(=O)C","cmpd_inchi":"InChI=1S/C6H8O4/c1-3(7)5(9)6(10)4(2)8/h9-10H,1-2H3","cmpd_inchikey":"QDILFPZEGWZMON-UHFFFAOYSA-N","OH_k298":2.7e-10,"OH_uncert":0.4,"O3_k298":3.6e-18,"O3_uncert":0.39}
{"cmpd_name":"cyclohexyl nitrate","cmpd_mwt":145.16,"cmpd_formula":"C6H11NO3","cmpd_type":"nitrate","cmpd_smiles":"[O-][N+](=O)OC1CCCCC1","cmpd_inchi":"InChI=1S/C6H11NO3/c8-7(9)10-6-4-2-1-3-5-6/h6H,1-5H2","cmpd_inchikey":"HLYOOCIMLHNMOG-UHFFFAOYSA-N","OH_k298":3.06e-12,"OH_uncert":0.3}
{"cmpd_name":"2-acetoxyethyl acetate","cmpd_mwt":146.14,"cmpd_formula":"C6H10O4","cmpd_type":"ester","cmpd_smiles":"CC(=O)OCCOC(=O)C","cmpd_inchi":"InChI=1S/C6H10O4/c1-5(7)9-3-4-10-6(2)8/h3-4H2,1-2H3","cmpd_inchikey":"JTXMVXSTHSMVQF-UHFFFAOYSA-N","OH_k298":2.16e-12,"OH_uncert":0.25,"Cl_k298":5.7e-12,"Cl_uncert":0.25}
{"cmpd_name":"dimethyl succinate","cmpd_mwt":146.14,"cmpd_formula":"C6H10O4","cmpd_type":"ester","cmpd_smiles":"COC(=O)CCC(=O)OC","cmpd_inchi":"InChI=1S/C6H10O4/c1-9-5(7)3-4-6(8)10-2/h3-4H2,1-2H3","cmpd_inchikey":"MUXOBHXGJLMRAB-UHFFFAOYSA-N","OH_k298":1.64e-12,"OH_uncert":0.24,"Cl_k298":6.79e-12,"Cl_uncert":0.14}
{"cmpd_name":"3-methyl-2-pentyl nitrate","cmpd_mwt":147.17,"cmpd_formula":"C6H13NO3","cmpd_type":"nitrate","cmpd_smiles":"[O-][N+](=O)OC(C(CC)C)C","cmpd_inchi":"InChI=1S/C6H13NO3/c1-4-5(2)6(3)10-7(8)9/h5-6H,4H2,1-3H3","cmpd_inchikey":"IEHIEWLLOPOHIZ-UHFFFAOYSA-N","OH_k298":2.8e-12,"OH_uncert":0.3}
{"cmpd_name":"2-methyl-2-pentyl nitrate","cmpd_mwt":147.17,"cmpd_formula":"C6H13NO3","cmpd_type":"nitrate","cmpd_smiles":"CCCC(O[N+](=O)[O-])(C)C","cmpd_inchi":"InChI=1S/C6H13NO3/c1-4-5-6(2,3)10-7(8)9/h4-5H2,1-3H3","cmpd_inchikey":"LFIPHSRTIDHJFT-UHFFFAOYSA-N","OH_k298":1.59e-12,"OH_uncert":0.3}
{"cmpd_name":"3-hexyl nitrate","cmpd_mwt":147.17,"cmpd_formula":"C6H13NO3","cmpd_type":"nitrate","cmpd_smiles":"CCCC(O[N+](=O)[O-])CC","cmpd_inchi":"InChI=1S/C6H13NO3/c1-3-5-6(4-2)10-7(8)9/h6H,3-5H2,1-2H3","cmpd_inchikey":"OJOZCOXRANAOPV-UHFFFAOYSA-N","OH_k298":2.5e-12,"OH_uncert":0.3}
{"cmpd_name":"2-hexyl nitrate","cmpd_mwt":147.17,"cmpd_formula":"C6H13NO3","cmpd_type":"nitrate","cmpd_smiles":"[O-][N+](=O)OC(CCCC)C","cmpd_inchi":"InChI=1S/C6H13NO3/c1-3-4-5-6(2)10-7(8)9/h6H,3-5H2,1-2H3","cmpd_inchikey":"JLGBOJJVQLNMGV-UHFFFAOYSA-N","OH_k298":2.94e-12,"OH_uncert":0.3}
{"cmpd_name":"(2-oxocyclohexyl) nitrate","cmpd_mwt":159.14,"cmpd_formula":"C6H9NO4","cmpd_type":"oxygenate nitrate","cmpd_smiles":"[O-][N+](=O)OC1CCCCC1=O","cmpd_inchi":"InChI=1S/C6H9NO4/c8-5-3-1-2-4-6(5)11-7(9)10/h6H,1-4H2","cmpd_inchikey":"PHRHYPRPDSBUBL-UHFFFAOYSA-N","OH_k298":3.47e-12,"OH_uncert":0.3}
{"cmpd_name":"6-nitrooxy-1-hexanol","cmpd_mwt":163.17,"cmpd_formula":"C6H13NO4","cmpd_type":"hydroxy nitrate","cmpd_smiles":"OCCCCCCO[N+](=O)[O-]","cmpd_inchi":"InChI=1S/C6H13NO4/c8-5-3-1-2-4-6-11-7(9)10/h8H,1-6H2","cmpd_inchikey":"RWHOTTRMDQXOPY-UHFFFAOYSA-N","OH_k298":3.09e-11,"OH_uncert":0.3,"Cl_k298":2.44e-11,"Cl_uncert":0.3}
{"cmpd_name":"1-bromohexane","cmpd_mwt":165.07,"cmpd_formula":"C6H13Br","cmpd_type":"haloalkane (separated)","cmpd_smiles":"CCCCCCBr","cmpd_inchi":"InChI=1S/C6H13Br/c1-2-3-4-5-6-7/h2-6H2,1H3","cmpd_inchikey":"MNDIARAMWBIKFW-UHFFFAOYSA-N","OH_k298":5.5e-12,"OH_uncert":0.25,"Cl_k298":2.72e-10}
{"cmpd_name":"3,3,4,4,5,5,6,6,6-nonafluorohexanal","cmpd_mwt":262.07,"cmpd_formula":"C6H3OF9","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"O=CCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F","cmpd_inchi":"InChI=1S/C6H3F9O/c7-3(8,1-2-16)4(9,10)5(11,12)6(13,14)15/h2H,1H2","cmpd_inchikey":"PLXBWBKXCKSJRL-UHFFFAOYSA-N","Cl_k298":1.8e-11,"Cl_uncert":0.17}
{"cmpd_name":"1-ethoxy-1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propane","cmpd_mwt":264.09,"cmpd_formula":"C6H5OF9","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"CCOC(C(C(F)(F)F)(C(F)(F)F)F)(F)F","cmpd_inchi":"InChI=1S/C6H5F9O/c1-2-16-6(14,15)3(7,4(8,9)10)5(11,12)13/h2H2,1H3","cmpd_inchikey":"SQEGLLMNIBLLNQ-UHFFFAOYSA-N","OH_k298":7.9e-14,"OH_uncert":0.3}
{"cmpd_name":"1-ethoxy-1,1,2,2,3,3,4,4,4-nonafluorobutane","cmpd_mwt":264.09,"cmpd_formula":"C6H5OF9","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"CCOC(C(C(C(F)(F)F)(F)F)(F)F)(F)F","cmpd_inchi":"InChI=1S/C6H5F9O/c1-2-16-6(14,15)4(9,10)3(7,8)5(11,12)13/h2H2,1H3","cmpd_inchikey":"DFUYAWQUODQGFF-UHFFFAOYSA-N","OH_k298":6.5e-14,"OH_uncert":0.31}
{"cmpd_name":"3,3,4,4,5,5,6,6,6-nonafluoro-1-hexanol","cmpd_mwt":264.09,"cmpd_formula":"C6H5OF9","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"OCCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F","cmpd_inchi":"InChI=1S/C6H5F9O/c7-3(8,1-2-16)4(9,10)5(11,12)6(13,14)15/h16H,1-2H2","cmpd_inchikey":"JCMNMOBHVPONLD-UHFFFAOYSA-N","OH_k298":1e-12,"OH_u_fac":1.4,"Cl_k298":1.73e-11,"Cl_uncert":0.2}
{"cmpd_name":"1,1,1,2,2,5,5,6,6,6-decafluorohexane","cmpd_mwt":266.08,"cmpd_formula":"C6H4F10","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"FC(C(F)(F)F)(CCC(C(F)(F)F)(F)F)F","cmpd_inchi":"InChI=1S/C6H4F10/c7-3(8,5(11,12)13)1-2-4(9,10)6(14,15)16/h1-2H2","cmpd_inchikey":"FUCPNELYUCUXTJ-UHFFFAOYSA-N","OH_k298":8.3e-15,"OH_uncert":0.25}
{"cmpd_name":"1,1,1,2,3,3-hexafluoro-3-(2,2,3,3-tetrafluoropropoxy)propane","cmpd_mwt":282.08,"cmpd_formula":"C6H4OF10","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"FC(C(COC(C(C(F)(F)F)F)(F)F)(F)F)F","cmpd_inchi":"InChI=1S/C6H4F10O/c7-2(5(12,13)14)6(15,16)17-1-4(10,11)3(8)9/h2-3H,1H2","cmpd_inchikey":"DOESGSGKEZIPFW-UHFFFAOYSA-N","OH_k298":1.29e-14,"OH_uncert":0.25,"OH_A":2.44e-12,"OH_B":1563,"OH_t_low":268,"OH_t_high":308}
{"cmpd_name":"1,1,1,3,4,4,5,5,5-nonafluoro-2-(trifluoromethyl)-2-pentene","cmpd_mwt":300.05,"cmpd_formula":"C6F12","cmpd_type":"unsaturated halogen-containing hydrocarbon (multiple halogens)","cmpd_smiles":"FC(=C(C(F)(F)F)C(F)(F)F)C(C(F)(F)F)(F)F","cmpd_inchi":"InChI=1S/C6F12/c7-2(3(8,9)6(16,17)18)1(4(10,11)12)5(13,14)15","cmpd_inchikey":"FAEGGADNHFKDQX-UHFFFAOYSA-N","OH_k298":7.1e-14,"OH_uncert":0.1,"OH_A":7.1e-14,"OH_B":0,"OH_t_low":250,"OH_t_high":480}
{"cmpd_name":"1,1,1,2,2,3,3,4,4,5,5-undecafluoro-5-methoxypentane","cmpd_mwt":300.07,"cmpd_formula":"C6H3OF11","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"COC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F","cmpd_inchi":"InChI=1S/C6H3F11O/c1-18-6(16,17)4(11,12)2(7,8)3(9,10)5(13,14)15/h1H3","cmpd_inchikey":"FBPBXYQMWDFSOE-UHFFFAOYSA-N","OH_k298":1.2e-14,"OH_uncert":0.5}
{"cmpd_name":"1,1,1,2,3,3-hexafluoro-3-(2,2,3,3,3-pentafluoropropoxy)propane","cmpd_mwt":300.07,"cmpd_formula":"C6H3OF11","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"FC(C(OCC(C(F)(F)F)(F)F)(F)F)C(F)(F)F","cmpd_inchi":"InChI=1S/C6H3F11O/c7-2(4(10,11)12)5(13,14)18-1-3(8,9)6(15,16)17/h2H,1H2","cmpd_inchikey":"JOROOXPAFHWVRW-UHFFFAOYSA-N","OH_k298":6.3e-15,"OH_uncert":0.25,"OH_A":8.46e-13,"OH_B":1460,"OH_t_low":253,"OH_t_high":328}
{"cmpd_name":"1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorohexane","cmpd_mwt":320.05,"cmpd_formula":"C6HF13","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"FC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F","cmpd_inchi":"InChI=1S/C6HF13/c7-1(8)2(9,10)3(11,12)4(13,14)5(15,16)6(17,18)19/h1H","cmpd_inchikey":"XJSRKJAHJGCPGC-UHFFFAOYSA-N","OH_k298":1.8e-15,"OH_uncert":0.2,"OH_A":5.76e-13,"OH_B":1726,"OH_t_low":250,"OH_t_high":430}
{"cmpd_name":"1-[difluoro(trifluoromethoxy)methoxy]-1,1,2,3,3,3-hexafluoro-2-(trifluoromethoxy)propane","cmpd_mwt":386.04,"cmpd_formula":"C6O3F14","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"FC(OC(OC(C(C(F)(F)F)(OC(F)(F)F)F)(F)F)(F)F)(F)F","cmpd_inchi":"InChI=1S/C6F14O3/c7-1(2(8,9)10,21-4(13,14)15)3(11,12)22-6(19,20)23-5(16,17)18","cmpd_inchikey":"DWDSPARIQHQUCN-UHFFFAOYSA-N"}
{"cmpd_name":"1,3,5-cycloheptatriene","cmpd_mwt":92.14,"cmpd_formula":"C7H8","cmpd_type":"cyclic di-/polyalkene","cmpd_smiles":"C1=CC=CC=CC1","cmpd_inchi":"InChI=1S/C7H8/c1-2-4-6-7-5-3-1/h1-6H,7H2","cmpd_inchikey":"CHVJITGCYZJHLR-UHFFFAOYSA-N","OH_k298":9.7e-11,"OH_uncert":0.3,"O3_k298":5.4e-17,"O3_uncert":0.3,"NO3_k298":1.2e-12,"NO3_uncert":0.33}
{"cmpd_name":"bicyclo[2.2.1]-2,5-heptadiene","cmpd_mwt":92.14,"cmpd_formula":"C7H8","cmpd_type":"cyclic di-/polyalkene","cmpd_smiles":"C1=CC2CC1C=C2","cmpd_inchi":"InChI=1S/C7H8/c1-2-7-4-3-6(1)5-7/h1-4,6-7H,5H2","cmpd_inchikey":"SJYNFBVQFBRSIB-UHFFFAOYSA-N","OH_k298":1.2e-10,"OH_uncert":0.3,"O3_k298":3.6e-15,"O3_uncert":0.35,"NO3_k298":1e-12,"NO3_uncert":0.3}
{"cmpd_name":"quadricyclane","cmpd_mwt":92.14,"cmpd_formula":"C7H8","cmpd_type":"cyclic alkane","cmpd_smiles":"C1C2C3C2C2C1C32","cmpd_inchi":"InChI=1S/C7H8/c1-2-4-5(2)7-3(1)6(4)7/h2-7H,1H2","cmpd_inchikey":"DGZUEIPKRRSMGK-UHFFFAOYSA-N","OH_k298":1.7e-12,"OH_uncert":0.25}
{"cmpd_name":"toluene","cmpd_mwt":92.14,"cmpd_formula":"C7H8","cmpd_type":"alkylbenzene","cmpd_smiles":"Cc1ccccc1","cmpd_inchi":"InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3","cmpd_inchikey":"YXFVVABEGXRONW-UHFFFAOYSA-N","OH_k298":5.6e-12,"OH_uncert":0.26,"OH_A":1.8e-12,"OH_B":-340,"OH_t_low":210,"OH_t_high":350,"NO3_k298":6.6e-17,"NO3_u_fac":2,"Cl_k298":6e-11,"Cl_uncert":0.1}
{"cmpd_name":"3-methylenecyclohexene","cmpd_mwt":94.15,"cmpd_formula":"C7H10","cmpd_type":"cyclic di-/polyalkene","cmpd_smiles":"C=C1CCCC=C1","cmpd_inchi":"InChI=1S/C7H10/c1-7-5-3-2-4-6-7/h3,5H,1-2,4,6H2","cmpd_inchikey":"XVKFDCVTYBMNRZ-UHFFFAOYSA-N","NO3_k298":5.7e-12,"NO3_u_fac":1.5}
{"cmpd_name":"1,3-cycloheptadiene","cmpd_mwt":94.15,"cmpd_formula":"C7H10","cmpd_type":"cyclic di-/polyalkene","cmpd_smiles":"C1CC=CC=CC1","cmpd_inchi":"InChI=1S/C7H10/c1-2-4-6-7-5-3-1/h1-4H,5-7H2","cmpd_inchikey":"GWYPDXLJACEENP-UHFFFAOYSA-N","OH_k298":1.39e-10,"OH_uncert":0.3,"O3_k298":1.5e-16,"O3_uncert":0.35,"NO3_k298":6.5e-12,"NO3_uncert":0.31}
{"cmpd_name":"2-norbornene","cmpd_mwt":94.15,"cmpd_formula":"C7H10","cmpd_type":"cyclic monoalkene","cmpd_smiles":"C1CC2CC1C=C2","cmpd_inchi":"InChI=1S/C7H10/c1-2-7-4-3-6(1)5-7/h1-2,6-7H,3-5H2","cmpd_inchikey":"JFNLZVQOOSMTJK-UHFFFAOYSA-N","OH_k298":4.9e-11,"OH_uncert":0.31,"O3_k298":1.23e-15,"O3_uncert":0.43,"NO3_k298":2.59e-13,"NO3_uncert":0.2}
{"cmpd_name":"methylenecyclohexane","cmpd_mwt":96.17,"cmpd_formula":"C7H12","cmpd_type":"cyclic monoalkene","cmpd_smiles":"C=C1CCCCC1","cmpd_inchi":"InChI=1S/C7H12/c1-7-5-3-2-4-6-7/h1-6H2","cmpd_inchikey":"YULMNMJFAZWLLN-UHFFFAOYSA-N","O3_k298":2.8e-17,"O3_uncert":0.39,"NO3_k298":6e-13,"NO3_u_fac":1.5}
{"cmpd_name":"norbornane","cmpd_mwt":96.17,"cmpd_formula":"C7H12","cmpd_type":"cyclic alkane","cmpd_smiles":"C1CC2CC1CC2","cmpd_inchi":"InChI=1S/C7H12/c1-2-7-4-3-6(1)5-7/h6-7H,1-5H2","cmpd_inchikey":"UMRZSTCPUPJPOJ-UHFFFAOYSA-N","OH_k298":5.1e-12,"OH_uncert":0.25}
{"cmpd_name":"cycloheptene","cmpd_mwt":96.17,"cmpd_formula":"C7H12","cmpd_type":"cyclic monoalkene","cmpd_smiles":"C1CCC=CCC1","cmpd_inchi":"InChI=1S/C7H12/c1-2-4-6-7-5-3-1/h1-2H,3-7H2","cmpd_inchikey":"ZXIJMRYMVAMXQP-UHFFFAOYSA-N","OH_k298":7.4e-11,"OH_uncert":0.3,"O3_k298":2.5e-16,"O3_uncert":0.25,"O3_A":1.31e-15,"O3_B":494,"O3_t_low":240,"O3_t_high":331,"NO3_k298":5e-13,"NO3_uncert":0.3,"Cl_k298":5.68e-10,"Cl_uncert":0.16,"Cl_A":3.42e-11,"Cl_B":-827,"Cl_t_low":280,"Cl_t_high":360}
{"cmpd_name":"2-methyl-1,5-hexadiene","cmpd_mwt":96.17,"cmpd_formula":"C7H12","cmpd_type":"acyclic di-/polyalkene","cmpd_smiles":"C=CCCC(=C)C","cmpd_inchi":"InChI=1S/C7H12/c1-4-5-6-7(2)3/h4H,1-2,5-6H2,3H3","cmpd_inchikey":"SLQMKNPIYMOEGB-UHFFFAOYSA-N","OH_k298":9.6e-11,"OH_uncert":0.3,"O3_k298":2.07e-17,"O3_uncert":0.15}
{"cmpd_name":"5-methylhexa-1,3-diene","cmpd_mwt":96.17,"cmpd_formula":"C7H12","cmpd_type":"acyclic conjugated dialkene","cmpd_smiles":"C=CC=CC(C)C","cmpd_inchi":"InChI=1S/C7H12/c1-4-5-6-7(2)3/h4-7H,1H2,2-3H3","cmpd_inchikey":"HQLSCIPCIFAMOK-UHFFFAOYSA-N","O3_k298":2.4e-17,"O3_uncert":0.25}
{"cmpd_name":"1-methylcyclohexene","cmpd_mwt":96.17,"cmpd_formula":"C7H12","cmpd_type":"cyclic monoalkene","cmpd_smiles":"CC1=CCCCC1","cmpd_inchi":"InChI=1S/C7H12/c1-7-5-3-2-4-6-7/h5H,2-4,6H2,1H3","cmpd_inchikey":"CTMHWPIWNRWQEG-UHFFFAOYSA-N","OH_k298":9.4e-11,"OH_uncert":0.3,"O3_k298":1.46e-16,"O3_uncert":0.15,"O3_A":4.79e-15,"O3_B":1040,"O3_t_low":240,"O3_t_high":331,"NO3_k298":9.31e-12,"NO3_uncert":0.3,"NO3_A":9.69e-13,"NO3_B":-674,"NO3_t_low":298,"NO3_t_high":433}
{"cmpd_name":"4-methylcyclohexene","cmpd_mwt":96.17,"cmpd_formula":"C7H12","cmpd_type":"cyclic monoalkene","cmpd_smiles":"CC1CCC=CC1","cmpd_inchi":"InChI=1S/C7H12/c1-7-5-3-2-4-6-7/h2-3,7H,4-6H2,1H3","cmpd_inchikey":"FSWCCQWDVGZMRD-UHFFFAOYSA-N","O3_k298":7.31e-17,"O3_uncert":0.3}
{"cmpd_name":"3-methylcyclohexene","cmpd_mwt":96.17,"cmpd_formula":"C7H12","cmpd_type":"cyclic monoalkene","cmpd_smiles":"CC1CCCC=C1","cmpd_inchi":"InChI=1S/C7H12/c1-7-5-3-2-4-6-7/h3,5,7H,2,4,6H2,1H3","cmpd_inchikey":"UZPWKTCMUADILM-UHFFFAOYSA-N","O3_k298":6.87e-17,"O3_uncert":0.4,"O3_A":1.68e-15,"O3_B":953,"O3_t_low":240,"O3_t_high":331}
{"cmpd_name":"(E)-4,4-dimethylpent-2-ene","cmpd_mwt":98.19,"cmpd_formula":"C7H14","cmpd_type":"acyclic internal monoalkene","cmpd_smiles":"C/C=C/C(C)(C)C","cmpd_inchi":"InChI=1S/C7H14/c1-5-6-7(2,3)4/h5-6H,1-4H3/b6-5+","cmpd_inchikey":"BIDIHFPLDRSAMB-AATRIKPKSA-N","OH_k298":5.5e-11,"OH_uncert":0.31}
{"cmpd_name":"cycloheptane","cmpd_mwt":98.19,"cmpd_formula":"C7H14","cmpd_type":"cyclic alkane","cmpd_smiles":"C1CCCCCC1","cmpd_inchi":"InChI=1S/C7H14/c1-2-4-6-7-5-3-1/h1-7H2","cmpd_inchikey":"DMEGYFMYUHOHGS-UHFFFAOYSA-N","OH_k298":9.95e-12,"OH_uncert":0.2,"OH_A":5.57e-12,"OH_B":-177,"OH_n":2,"OH_t_low":233,"OH_t_high":408,"Cl_k298":4.22e-10,"Cl_uncert":0.1}
{"cmpd_name":"2,3,3-trimethyl-1-butene","cmpd_mwt":98.19,"cmpd_formula":"C7H14","cmpd_type":"terminal monoalkene","cmpd_smiles":"CC(=C)C(C)(C)C","cmpd_inchi":"InChI=1S/C7H14/c1-6(2)7(3,4)5/h1H2,2-5H3","cmpd_inchikey":"AUYRUAVCWOAHQN-UHFFFAOYSA-N","O3_k298":7.8e-18,"O3_uncert":0.29}
{"cmpd_name":"4,4-dimethyl-1-pentene","cmpd_mwt":98.19,"cmpd_formula":"C7H14","cmpd_type":"terminal monoalkene","cmpd_smiles":"C=CCC(C)(C)C","cmpd_inchi":"InChI=1S/C7H14/c1-5-6-7(2,3)4/h5H,1,6H2,2-4H3","cmpd_inchikey":"KLCNJIQZXOQYTE-UHFFFAOYSA-N","OH_k298":2.41e-11,"NO3_k298":1.3e-14,"NO3_u_fac":1.5}
{"cmpd_name":"3,4-dimethyl-1-pentene","cmpd_mwt":98.19,"cmpd_formula":"C7H14","cmpd_type":"terminal monoalkene","cmpd_smiles":"C=CC(C(C)C)C","cmpd_inchi":"InChI=1S/C7H14/c1-5-7(4)6(2)3/h5-7H,1H2,2-4H3","cmpd_inchikey":"WFHXQNMTMDKVJG-UHFFFAOYSA-N","NO3_k298":1.4e-14,"NO3_u_fac":1.5}
{"cmpd_name":"5-methyl-1-hexene","cmpd_mwt":98.19,"cmpd_formula":"C7H14","cmpd_type":"terminal monoalkene","cmpd_smiles":"C=CCCC(C)C","cmpd_inchi":"InChI=1S/C7H14/c1-4-5-6-7(2)3/h4,7H,1,5-6H2,2-3H3","cmpd_inchikey":"JIUFYGIESXPUPL-UHFFFAOYSA-N","NO3_k298":2.1e-14,"NO3_u_fac":1.5}
{"cmpd_name":"methylcyclohexane","cmpd_mwt":98.19,"cmpd_formula":"C7H14","cmpd_type":"cyclic alkane","cmpd_smiles":"CC1CCCCC1","cmpd_inchi":"InChI=1S/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3","cmpd_inchikey":"UAEPNZWRGJTJPN-UHFFFAOYSA-N","OH_k298":9.26e-12,"OH_uncert":0.15,"OH_A":1.54e-12,"OH_B":-539,"OH_n":2.26,"OH_t_low":230,"OH_t_high":1273,"Cl_k298":3.54e-10,"Cl_uncert":0.15,"Cl_A":1.92e-11,"Cl_B":-867.95158,"Cl_t_low":283,"Cl_t_high":363}
{"cmpd_name":"3,3-dimethyl-1-pentene","cmpd_mwt":98.19,"cmpd_formula":"C7H14","cmpd_type":"terminal monoalkene","cmpd_smiles":"CCC(C=C)(C)C","cmpd_inchi":"InChI=1S/C7H14/c1-5-7(3,4)6-2/h5H,1,6H2,2-4H3","cmpd_inchikey":"TXBZITDWMURSEF-UHFFFAOYSA-N","NO3_k298":1.4e-14,"NO3_u_fac":1.5}
{"cmpd_name":"2,3-dimethyl-2-pentene","cmpd_mwt":98.19,"cmpd_formula":"C7H14","cmpd_type":"acyclic internal monoalkene","cmpd_smiles":"CCC(=C(C)C)C","cmpd_inchi":"InChI=1S/C7H14/c1-5-7(4)6(2)3/h5H2,1-4H3","cmpd_inchikey":"WFHALSLYRWWUGH-UHFFFAOYSA-N","OH_k298":1.03e-10,"OH_uncert":0.3}
{"cmpd_name":"4-methyl-1-hexene","cmpd_mwt":98.19,"cmpd_formula":"C7H14","cmpd_type":"terminal monoalkene","cmpd_smiles":"CC(CC)CC=C","cmpd_inchi":"InChI=1S/C7H14/c1-4-6-7(3)5-2/h4,7H,1,5-6H2,2-3H3","cmpd_inchikey":"SUWJESCICIOQHO-UHFFFAOYSA-N","NO3_k298":1.8e-14,"NO3_u_fac":1.5}
{"cmpd_name":"3-methyl-1-hexene","cmpd_mwt":98.19,"cmpd_formula":"C7H14","cmpd_type":"terminal monoalkene","cmpd_smiles":"CC(C=C)CCC","cmpd_inchi":"InChI=1S/C7H14/c1-4-6-7(3)5-2/h5,7H,2,4,6H2,1,3H3","cmpd_inchikey":"RITONZMLZWYPHW-UHFFFAOYSA-N","NO3_k298":1.6e-14,"NO3_u_fac":1.5}
{"cmpd_name":"(E)-2-heptene","cmpd_mwt":98.19,"cmpd_formula":"C7H14","cmpd_type":"acyclic internal monoalkene","cmpd_smiles":"CCCC/C=C/C","cmpd_inchi":"InChI=1S/C7H14/c1-3-5-7-6-4-2/h3,5H,4,6-7H2,1-2H3/b5-3+","cmpd_inchikey":"OTTZHAVKAVGASB-HWKANZROSA-N","OH_k298":6.8e-11}
{"cmpd_name":"2-methyl-1-hexene","cmpd_mwt":98.19,"cmpd_formula":"C7H14","cmpd_type":"terminal monoalkene","cmpd_smiles":"CCCCC(=C)C","cmpd_inchi":"InChI=1S/C7H14/c1-4-5-6-7(2)3/h2,4-6H2,1,3H3","cmpd_inchikey":"IRUDSQHLKGNCGF-UHFFFAOYSA-N","OH_k298":6.5e-11,"NO3_k298":5.3e-13,"NO3_uncert":0.4}
{"cmpd_name":"(Z/E)-2-heptene","cmpd_mwt":98.19,"cmpd_formula":"C7H14","cmpd_type":"acyclic internal monoalkene","cmpd_smiles":"CCCCC=CC","cmpd_inchi":"InChI=1S/C7H14/c1-3-5-7-6-4-2/h3,5H,4,6-7H2,1-2H3","cmpd_inchikey":"OTTZHAVKAVGASB-UHFFFAOYSA-N","OH_k298":6.8e-11,"OH_uncert":0.25}
{"cmpd_name":"1-heptene","cmpd_mwt":98.19,"cmpd_formula":"C7H14","cmpd_type":"terminal monoalkene","cmpd_smiles":"CCCCCC=C","cmpd_inchi":"InChI=1S/C7H14/c1-3-5-7-6-4-2/h3H,1,4-7H2,2H3","cmpd_inchikey":"ZGEGCLOFRBLKSE-UHFFFAOYSA-N","OH_k298":3.88e-11,"OH_uncert":0.15,"O3_k298":1.16e-17,"O3_uncert":0.2,"O3_A":4.2e-15,"O3_B":1756,"O3_t_low":278,"O3_t_high":353,"NO3_k298":2e-14,"NO3_uncert":0.35,"Cl_k298":4.4e-10,"Cl_uncert":0.16}
{"cmpd_name":"2,2,3-trimethylbutane","cmpd_mwt":100.2,"cmpd_formula":"C7H16","cmpd_type":"branched alkane","cmpd_smiles":"CC(C(C)(C)C)C","cmpd_inchi":"InChI=1S/C7H16/c1-6(2)7(3,4)5/h6H,1-5H3","cmpd_inchikey":"ZISSAWUMDACLOM-UHFFFAOYSA-N","OH_k298":3.81e-12,"OH_uncert":0.25,"NO3_k298":2.2e-16,"NO3_uncert":0.27,"Cl_k298":1.93e-10,"Cl_uncert":0.2}
{"cmpd_name":"2,4-dimethylpentane","cmpd_mwt":100.2,"cmpd_formula":"C7H16","cmpd_type":"branched alkane","cmpd_smiles":"CC(CC(C)C)C","cmpd_inchi":"InChI=1S/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3","cmpd_inchikey":"BZHMBWZPUJHVEE-UHFFFAOYSA-N","OH_k298":5.76e-12,"OH_uncert":0.4,"OH_A":2.7e-11,"OH_B":460,"OH_t_low":272,"OH_t_high":410,"NO3_k298":1.45e-16,"NO3_uncert":0.25,"Cl_k298":2.77e-10,"Cl_uncert":0.2}
{"cmpd_name":"2,3-dimethylpentane","cmpd_mwt":100.2,"cmpd_formula":"C7H16","cmpd_type":"branched alkane","cmpd_smiles":"CCC(C(C)C)C","cmpd_inchi":"InChI=1S/C7H16/c1-5-7(4)6(2)3/h6-7H,5H2,1-4H3","cmpd_inchikey":"WGECXQBGLLYSFP-UHFFFAOYSA-N","OH_k298":6.57e-12,"OH_uncert":0.4,"OH_A":1.53e-11,"OH_B":252,"OH_t_low":287,"OH_t_high":403}
{"cmpd_name":"n-heptane","cmpd_mwt":100.2,"cmpd_formula":"C7H16","cmpd_type":"normal alkane","cmpd_smiles":"CCCCCCC","cmpd_inchi":"InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3","cmpd_inchikey":"IMNFDUFMRHMDMM-UHFFFAOYSA-N","OH_k298":6.23e-12,"OH_uncert":0.15,"OH_A":3.84e-12,"OH_B":-148,"OH_n":1.79,"OH_t_low":240,"OH_t_high":1364,"NO3_k298":1.4e-16,"NO3_uncert":0.21,"Cl_k298":3.8e-10,"Cl_uncert":0.16}
{"cmpd_name":"benzaldehyde","cmpd_mwt":106.12,"cmpd_formula":"C7H6O","cmpd_type":"aromatic aldehyde","cmpd_smiles":"O=Cc1ccccc1","cmpd_inchi":"InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H","cmpd_inchikey":"HUMNYLRZRPPJDN-UHFFFAOYSA-N","OH_k298":1.26e-11,"OH_uncert":0.2,"OH_A":5.9e-12,"OH_B":-225,"OH_t_low":290,"OH_t_high":350,"NO3_k298":3.12e-15,"NO3_uncert":0.27,"Cl_k298":9.9e-11,"Cl_uncert":0.2}
{"cmpd_name":"m-cresol","cmpd_mwt":108.14,"cmpd_formula":"C7H8O","cmpd_type":"phenol","cmpd_smiles":"Cc1cccc(c1)O","cmpd_inchi":"InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3","cmpd_inchikey":"RLSSMJSEOOYNOY-UHFFFAOYSA-N","OH_k298":5.9e-11,"OH_u_fac":1.4,"OH_A":2.3e-12,"OH_B":-965,"OH_t_low":290,"OH_t_high":350,"O3_k298":1.9e-19,"O3_u_fac":2,"NO3_k298":1e-11,"NO3_uncert":0.4}
{"cmpd_name":"p-cresol","cmpd_mwt":108.14,"cmpd_formula":"C7H8O","cmpd_type":"phenol","cmpd_smiles":"Cc1ccc(cc1)O","cmpd_inchi":"InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3","cmpd_inchikey":"IWDCLRJOBJJRNH-UHFFFAOYSA-N","OH_k298":4.9e-11,"OH_u_fac":1.4,"OH_A":1.9e-12,"OH_B":-970,"OH_t_low":290,"OH_t_high":350,"O3_k298":4.7e-19,"O3_u_fac":2,"NO3_k298":1.1e-11,"NO3_uncert":0.15}
{"cmpd_name":"o-cresol","cmpd_mwt":108.14,"cmpd_formula":"C7H8O","cmpd_type":"phenol","cmpd_smiles":"Cc1ccccc1O","cmpd_inchi":"InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3","cmpd_inchikey":"QWVGKYWNOKOFNN-UHFFFAOYSA-N","OH_k298":4.1e-11,"OH_u_fac":1.4,"OH_A":1.6e-12,"OH_B":-970,"OH_t_low":290,"OH_t_high":350,"O3_k298":2.6e-19,"O3_u_fac":2,"NO3_k298":1.4e-11,"NO3_uncert":0.5}
{"cmpd_name":"toluene oxide","cmpd_mwt":108.14,"cmpd_formula":"C7H8O","cmpd_type":"unsaturated ether","cmpd_smiles":"CC12C=CC=CC2O1","cmpd_inchi":"InChI=1S/C7H8O/c1-7-5-3-2-4-6(7)8-7/h2-6H,1H3","cmpd_inchikey":"FHYLEJSGUQBKRQ-UHFFFAOYSA-N","OH_k298":2.1e-10,"OH_uncert":0.3,"NO3_k298":1.27e-11,"NO3_uncert":0.1}
{"cmpd_name":"anisole","cmpd_mwt":108.14,"cmpd_formula":"C7H8O","cmpd_type":"aromatic ether","cmpd_smiles":"COc1ccccc1","cmpd_inchi":"InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3","cmpd_inchikey":"RDOXTESZEPMUJZ-UHFFFAOYSA-N","OH_k298":2.04e-11,"OH_uncert":0.32,"OH_A":5.06e-12,"OH_B":-415,"OH_t_low":270,"OH_t_high":330,"NO3_k298":1.5e-16,"NO3_u_fac":1.5,"Cl_k298":1.07e-10,"Cl_uncert":0.22}
{"cmpd_name":"phenylmethanol","cmpd_mwt":108.14,"cmpd_formula":"C7H8O","cmpd_type":"aromatic oxygenate","cmpd_smiles":"OCc1ccccc1","cmpd_inchi":"InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2","cmpd_inchikey":"WVDDGKGOMKODPV-UHFFFAOYSA-N","OH_k298":2.7e-11,"OH_u_fac":1.6,"NO3_k298":4e-15,"NO3_uncert":0.5,"Cl_k298":9.3e-11}
{"cmpd_name":"(3E)-4-methyl-3,5-hexadienal","cmpd_mwt":110.15,"cmpd_formula":"C7H10O","cmpd_type":"unsaturated aldehyde","cmpd_smiles":"O=CC/C=C(/C=C)\\C","cmpd_inchi":"InChI=1S/C7H10O/c1-3-7(2)5-4-6-8/h3,5-6H,1,4H2,2H3/b7-5+","cmpd_inchikey":"UBNCSFPTYOCELD-FNORWQNLSA-N","OH_k298":2.52e-10,"O3_k298":5.7e-17,"O3_uncert":0.4,"NO3_k298":1.75e-12,"NO3_uncert":0.25}
{"cmpd_name":"4-methylene-5-hexenal","cmpd_mwt":110.15,"cmpd_formula":"C7H10O","cmpd_type":"unsaturated aldehyde","cmpd_smiles":"O=CCCC(=C)C=C","cmpd_inchi":"InChI=1S/C7H10O/c1-3-7(2)5-4-6-8/h3,6H,1-2,4-5H2","cmpd_inchikey":"GTQGBVLUEUNXCG-UHFFFAOYSA-N","OH_k298":1.55e-10,"OH_uncert":0.4,"O3_k298":1.5e-17,"O3_uncert":0.4,"NO3_k298":4.8e-13,"NO3_uncert":0.4}
{"cmpd_name":"4-methylhex-3(z),5-dienal","cmpd_mwt":110.15,"cmpd_formula":"C7H10O","cmpd_type":"unsaturated aldehyde","cmpd_smiles":"O=CC/C=C(\\C=C)/C","cmpd_inchi":"InChI=1S/C7H10O/c1-3-7(2)5-4-6-8/h3,5-6H,1,4H2,2H3/b7-5-","cmpd_inchikey":"UBNCSFPTYOCELD-ALCCZGGFSA-N","OH_k298":1.61e-10,"O3_k298":4.4e-17,"O3_uncert":0.41,"NO3_k298":2.18e-12,"NO3_uncert":0.25}
{"cmpd_name":"3-methyl-2-cyclohexen-1-one","cmpd_mwt":110.15,"cmpd_formula":"C7H10O","cmpd_type":"unsaturated ketone","cmpd_smiles":"CC1=CC(=O)CCC1","cmpd_inchi":"InChI=1S/C7H10O/c1-6-3-2-4-7(8)5-6/h5H,2-4H2,1H3","cmpd_inchikey":"IITQJMYAYSNIMI-UHFFFAOYSA-N","OH_k298":3.1e-11,"OH_uncert":0.3}
{"cmpd_name":"4-methyl-3-cyclohexen-1-one","cmpd_mwt":110.15,"cmpd_formula":"C7H10O","cmpd_type":"unsaturated ketone","cmpd_smiles":"CC1=CCC(=O)CC1","cmpd_inchi":"InChI=1S/C7H10O/c1-6-2-4-7(8)5-3-6/h2H,3-5H2,1H3","cmpd_inchikey":"POKCGQXKNIJLCR-UHFFFAOYSA-N","OH_k298":1.1e-10,"OH_uncert":0.4,"O3_k298":7.4e-17,"O3_uncert":0.41,"NO3_k298":1.8e-12,"NO3_uncert":0.4}
{"cmpd_name":"(Z)-4-heptenal","cmpd_mwt":112.17,"cmpd_formula":"C7H12O","cmpd_type":"unsaturated aldehyde","cmpd_smiles":"CC/C=C\\CCC=O","cmpd_inchi":"InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h3-4,7H,2,5-6H2,1H3/b4-3-","cmpd_inchikey":"VVGOCOMZRGWHPI-ARJAWSKDSA-N","NO3_k298":3.8e-13,"NO3_uncert":0.34}
{"cmpd_name":"(E)-2-heptenal","cmpd_mwt":112.17,"cmpd_formula":"C7H12O","cmpd_type":"unsaturated aldehyde","cmpd_smiles":"CCCC/C=C/C=O","cmpd_inchi":"InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3/b6-5+","cmpd_inchikey":"NDFKTBCGKNOHPJ-AATRIKPKSA-N","OH_k298":4.4e-11,"OH_uncert":0.3,"OH_A":9.7e-12,"OH_B":-450,"OH_t_low":244,"OH_t_high":374,"O3_k298":2.47e-18,"O3_uncert":0.3,"NO3_k298":2e-14,"NO3_uncert":0.4,"Cl_k298":2.4e-10,"Cl_uncert":0.42}
{"cmpd_name":"Cyclohexanal","cmpd_mwt":112.17,"cmpd_formula":"C7H12O","cmpd_type":"aldehyde","cmpd_smiles":"O=CC1CCCCC1","cmpd_inchi":"InChI=1S/C7H12O/c8-6-7-4-2-1-3-5-7/h6-7H,1-5H2","cmpd_inchikey":"KVFDZFBHBWTVID-UHFFFAOYSA-N","OH_k298":3.7e-11,"OH_uncert":0.4,"NO3_k298":3.31e-14,"NO3_uncert":0.3}
{"cmpd_name":"2,4-dimethylpentan-3-one","cmpd_mwt":114.19,"cmpd_formula":"C7H14O","cmpd_type":"ketone","cmpd_smiles":"CC(C(=O)C(C)C)C","cmpd_inchi":"InChI=1S/C7H14O/c1-5(2)7(8)6(3)4/h5-6H,1-4H3","cmpd_inchikey":"HXVNBWAKAOHACI-UHFFFAOYSA-N","OH_k298":4.9e-12,"OH_uncert":0.41}
{"cmpd_name":"5-methyl-2-hexanone","cmpd_mwt":114.19,"cmpd_formula":"C7H14O","cmpd_type":"ketone","cmpd_smiles":"CC(CCC(=O)C)C","cmpd_inchi":"InChI=1S/C7H14O/c1-6(2)4-5-7(3)8/h6H,4-5H2,1-3H3","cmpd_inchikey":"FFWSICBKRCICMR-UHFFFAOYSA-N","OH_k298":1.2e-11,"OH_uncert":0.4,"OH_A":1.25e-12,"OH_B":-674,"OH_t_low":263,"OH_t_high":372,"Cl_k298":1.4e-10,"Cl_uncert":0.22,"Cl_A":7.36e-12,"Cl_B":-877,"Cl_t_low":268,"Cl_t_high":380}
{"cmpd_name":"2,3-dimethylpentanal","cmpd_mwt":114.19,"cmpd_formula":"C7H14O","cmpd_type":"aldehyde","cmpd_smiles":"CCC(C(C=O)C)C","cmpd_inchi":"InChI=1S/C7H14O/c1-4-6(2)7(3)5-8/h5-7H,4H2,1-3H3","cmpd_inchikey":"BOHKXQAJUVXBDQ-UHFFFAOYSA-N","OH_k298":4.2e-11,"OH_uncert":0.4}
{"cmpd_name":"2-heptanone","cmpd_mwt":114.19,"cmpd_formula":"C7H14O","cmpd_type":"ketone","cmpd_smiles":"CCCCCC(=O)C","cmpd_inchi":"InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3","cmpd_inchikey":"CATSNJVOTSVZJV-UHFFFAOYSA-N","OH_k298":9.4e-12,"OH_uncert":0.3,"OH_A":3.17e-13,"OH_B":-972,"OH_n":2.27,"OH_t_low":260,"OH_t_high":405}
{"cmpd_name":"heptanal","cmpd_mwt":114.19,"cmpd_formula":"C7H14O","cmpd_type":"aldehyde","cmpd_smiles":"CCCCCCC=O","cmpd_inchi":"InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3","cmpd_inchikey":"FXHGMKSSBGDXIY-UHFFFAOYSA-N","OH_k298":2.96e-11,"OH_uncert":0.4,"NO3_k298":1.97e-14,"NO3_uncert":0.25,"Cl_k298":3e-10,"Cl_uncert":0.2,"Cl_A":1.1e-10,"Cl_B":-306,"Cl_t_low":265,"Cl_t_high":381}
{"cmpd_name":"2,4-dimethyl-2-pentanol","cmpd_mwt":116.2,"cmpd_formula":"C7H16O","cmpd_type":"alcohol or glycol","cmpd_smiles":"CC(CC(O)(C)C)C","cmpd_inchi":"InChI=1S/C7H16O/c1-6(2)5-7(3,4)8/h6,8H,5H2,1-4H3","cmpd_inchikey":"FMLSQAUAAGVTJO-UHFFFAOYSA-N","OH_k298":1.1e-11,"OH_uncert":0.3}
{"cmpd_name":"isopropyl isobutyl ether","cmpd_mwt":116.2,"cmpd_formula":"C7H16O","cmpd_type":"ether","cmpd_smiles":"CC(OCC(C)C)C","cmpd_inchi":"InChI=1S/C7H16O/c1-6(2)5-8-7(3)4/h6-7H,5H2,1-4H3","cmpd_inchikey":"HIIBZFKVMXEQMR-UHFFFAOYSA-N","OH_k298":2.1e-11,"OH_uncert":0.33}
{"cmpd_name":"4-heptanol","cmpd_mwt":116.2,"cmpd_formula":"C7H16O","cmpd_type":"alcohol or glycol","cmpd_smiles":"CCCC(CCC)O","cmpd_inchi":"InChI=1S/C7H16O/c1-3-5-7(8)6-4-2/h7-8H,3-6H2,1-2H3","cmpd_inchikey":"YVBCULSIZWMTFY-UHFFFAOYSA-N","OH_k298":1.7e-11,"OH_uncert":0.3}
{"cmpd_name":"1-heptanol","cmpd_mwt":116.2,"cmpd_formula":"C7H16O","cmpd_type":"alcohol or glycol","cmpd_smiles":"CCCCCCCO","cmpd_inchi":"InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3","cmpd_inchikey":"BBMCTIGTTCKYKF-UHFFFAOYSA-N","OH_k298":1.3e-11,"OH_uncert":0.15,"Cl_k298":3.7e-10,"Cl_uncert":0.19}
{"cmpd_name":"benzoic acid","cmpd_mwt":122.12,"cmpd_formula":"C7H6O2","cmpd_type":"aromatic oxygenate","cmpd_smiles":"OC(=O)c1ccccc1","cmpd_inchi":"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)","cmpd_inchikey":"WPYMKLBDIGXBTP-UHFFFAOYSA-N"}
{"cmpd_name":"(2E,4E)-2-methylmuconaldehyde","cmpd_mwt":124.14,"cmpd_formula":"C7H8O2","cmpd_type":"unsaturated aldehyde","cmpd_smiles":"O=C/C=C/C=C(/C=O)\\C","cmpd_inchi":"InChI=1S/C7H8O2/c1-7(6-9)4-2-3-5-8/h2-6H,1H3/b3-2+,7-4+","cmpd_inchikey":"QMSDWRYXWABUMN-AOGGBPEJSA-N","OH_k298":1.18e-10,"OH_uncert":0.4}
{"cmpd_name":"3-methylpyrocatechol","cmpd_mwt":124.14,"cmpd_formula":"C7H8O2","cmpd_type":"phenol","cmpd_smiles":"Oc1c(C)cccc1O","cmpd_inchi":"InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3","cmpd_inchikey":"PGSWEKYNAOWQDF-UHFFFAOYSA-N","OH_k298":2e-10,"OH_u_fac":1.4,"O3_k298":2.8e-17,"O3_u_fac":1.4,"NO3_k298":1.72e-10,"NO3_uncert":0.33}
{"cmpd_name":"4-methylpyrocatechol","cmpd_mwt":124.14,"cmpd_formula":"C7H8O2","cmpd_type":"phenol","cmpd_smiles":"Cc1ccc(c(c1)O)O","cmpd_inchi":"InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3","cmpd_inchikey":"ZBCATMYQYDCTIZ-UHFFFAOYSA-N","OH_k298":1.5e-10,"OH_u_fac":1.4,"O3_k298":2.6e-17,"O3_u_fac":1.4,"NO3_k298":1.47e-10,"NO3_uncert":0.44}
{"cmpd_name":"4-methoxyphenol","cmpd_mwt":124.14,"cmpd_formula":"C7H8O2","cmpd_type":"aromatic oxygenate","cmpd_smiles":"COc1ccc(cc1)O","cmpd_inchi":"InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","cmpd_inchikey":"NWVVVBRKAWDGAB-UHFFFAOYSA-N","OH_k298":5.66e-11,"OH_uncert":0.1,"NO3_k298":1.37e-10,"NO3_u_fac":1.6,"Cl_k298":2.86e-10,"Cl_uncert":0.2}
{"cmpd_name":"3-methoxyphenol","cmpd_mwt":124.14,"cmpd_formula":"C7H8O2","cmpd_type":"aromatic oxygenate","cmpd_smiles":"COc1cccc(c1)O","cmpd_inchi":"InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","cmpd_inchikey":"ASHGTJPOSUFTGB-UHFFFAOYSA-N","OH_k298":6.93e-11,"OH_uncert":0.1,"NO3_k298":1.15e-11,"NO3_uncert":0.3,"Cl_k298":2.96e-10,"Cl_uncert":0.23}
{"cmpd_name":"guaiacol","cmpd_mwt":124.14,"cmpd_formula":"C7H8O2","cmpd_type":"aromatic oxygenate","cmpd_smiles":"COc1ccccc1O","cmpd_inchi":"InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3","cmpd_inchikey":"LHGVFZTZFXWLCP-UHFFFAOYSA-N","OH_k298":5.4e-11,"OH_uncert":0.13,"NO3_k298":2.69e-11,"NO3_uncert":0.3,"Cl_k298":2.97e-10,"Cl_uncert":0.22}
{"cmpd_name":"chloromethylbenzene","cmpd_mwt":126.58,"cmpd_formula":"C7H7Cl","cmpd_type":"aromatic halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"ClCc1ccccc1","cmpd_inchi":"InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2","cmpd_inchikey":"KCXMKQUNVWSEMD-UHFFFAOYSA-N","OH_k298":2.8e-12,"OH_uncert":0.1,"Cl_k298":9.71e-12}
{"cmpd_name":"4-pentenyl acetate","cmpd_mwt":128.17,"cmpd_formula":"C7H12O2","cmpd_type":"unsaturated ester","cmpd_smiles":"C=CCCCOC(=O)C","cmpd_inchi":"InChI=1S/C7H12O2/c1-3-4-5-6-9-7(2)8/h3H,1,4-6H2,2H3","cmpd_inchikey":"LVHDNIMNOMRZMF-UHFFFAOYSA-N","OH_k298":4.3e-11,"OH_uncert":0.26}
{"cmpd_name":"5-ethenyl-5-methyl-2-oxolanol","cmpd_mwt":128.17,"cmpd_formula":"C7H12O2","cmpd_type":"unsaturated non-aromatic oxygenate","cmpd_smiles":"CC1(CCC(O1)O)C=C","cmpd_inchi":"InChI=1S/C7H12O2/c1-3-7(2)5-4-6(8)9-7/h3,6,8H,1,4-5H2,2H3","cmpd_inchikey":"BIJAVMAZHUQEJX-UHFFFAOYSA-N","OH_k298":7.4e-11,"OH_uncert":0.3,"O3_k298":3.61e-18,"O3_uncert":0.25,"NO3_k298":1.7e-14,"NO3_uncert":0.5}
{"cmpd_name":"n-butyl acrylate","cmpd_mwt":128.17,"cmpd_formula":"C7H12O2","cmpd_type":"unsaturated ester","cmpd_smiles":"CCCCOC(=O)C=C","cmpd_inchi":"InChI=1S/C7H12O2/c1-3-5-6-9-7(8)4-2/h4H,2-3,5-6H2,1H3","cmpd_inchikey":"CQEYYJKEWSMYFG-UHFFFAOYSA-N","OH_k298":1.94e-11,"OH_uncert":0.35,"OH_A":3.74e-13,"OH_B":-1177,"OH_t_low":287,"OH_t_high":313,"O3_k298":2.4e-17,"O3_uncert":0.42,"NO3_k298":1.9e-16,"NO3_uncert":0.42,"Cl_k298":2.72e-10,"Cl_uncert":0.3}
{"cmpd_name":"isopropyl isobutyrate","cmpd_mwt":130.18,"cmpd_formula":"C7H14O2","cmpd_type":"ester","cmpd_smiles":"CC(OC(=O)C(C)C)C","cmpd_inchi":"InChI=1S/C7H14O2/c1-5(2)7(8)9-6(3)4/h5-6H,1-4H3","cmpd_inchikey":"WVRPFQGZHKZCEB-UHFFFAOYSA-N","OH_k298":6.44e-12,"OH_uncert":0.15,"OH_A":1.07e-12,"OH_B":-534,"OH_t_low":253,"OH_t_high":373,"Cl_k298":8.1e-11,"Cl_uncert":0.15}
{"cmpd_name":"6-hydroxy-3-heptanone","cmpd_mwt":130.18,"cmpd_formula":"C7H14O2","cmpd_type":"alcohol ketone","cmpd_smiles":"CCC(=O)CCC(O)C","cmpd_inchi":"InChI=1S/C7H14O2/c1-3-7(9)5-4-6(2)8/h6,8H,3-5H2,1-2H3","cmpd_inchikey":"DWMNUVZLRBCGOL-UHFFFAOYSA-N","OH_k298":1.6e-11,"OH_uncert":0.4}
{"cmpd_name":"5-hydroxy-2-heptanone","cmpd_mwt":130.18,"cmpd_formula":"C7H14O2","cmpd_type":"alcohol ketone","cmpd_smiles":"CCC(CCC(=O)C)O","cmpd_inchi":"InChI=1S/C7H14O2/c1-3-7(9)5-4-6(2)8/h7,9H,3-5H2,1-2H3","cmpd_inchikey":"MQRALIJAASQPNT-UHFFFAOYSA-N","OH_k298":1.9e-11,"OH_uncert":0.4}
{"cmpd_name":"1-hydroxy-4-heptanone","cmpd_mwt":130.18,"cmpd_formula":"C7H14O2","cmpd_type":"alcohol ketone","cmpd_smiles":"CCCC(=O)CCCO","cmpd_inchi":"InChI=1S/C7H14O2/c1-2-4-7(9)5-3-6-8/h8H,2-6H2,1H3","cmpd_inchikey":"FLOWMWBDUFPEFN-UHFFFAOYSA-N","OH_k298":1e-11,"OH_uncert":0.4}
{"cmpd_name":"methyl n-hexanoate","cmpd_mwt":130.18,"cmpd_formula":"C7H14O2","cmpd_type":"ester","cmpd_smiles":"CCCCCC(=O)OC","cmpd_inchi":"InChI=1S/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3","cmpd_inchikey":"NUKZAGXMHTUAFE-UHFFFAOYSA-N","OH_k298":7.36e-12,"OH_uncert":0.25,"OH_A":3e-13,"OH_B":-958,"OH_n":2,"OH_t_low":273,"OH_t_high":372,"Cl_k298":9.4e-11,"Cl_uncert":0.3}
{"cmpd_name":"n-pentyl acetate","cmpd_mwt":130.18,"cmpd_formula":"C7H14O2","cmpd_type":"ester","cmpd_smiles":"CCCCCOC(=O)C","cmpd_inchi":"InChI=1S/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3","cmpd_inchikey":"PGMYKACGEOXYJE-UHFFFAOYSA-N","OH_k298":7.39e-12,"OH_uncert":0.25,"OH_A":3.34e-13,"OH_B":-927,"OH_n":2,"OH_t_low":273,"OH_t_high":372,"Cl_k298":1.79e-10,"Cl_uncert":0.1}
{"cmpd_name":"n-butyl propanoate","cmpd_mwt":130.18,"cmpd_formula":"C7H14O2","cmpd_type":"ester","cmpd_smiles":"CCCCOC(=O)CC","cmpd_inchi":"InChI=1S/C7H14O2/c1-3-5-6-9-7(8)4-2/h3-6H2,1-2H3","cmpd_inchikey":"BTMVHUNTONAYDX-UHFFFAOYSA-N","OH_k298":6e-12,"OH_uncert":0.27,"OH_A":2.98e-12,"OH_B":-209,"OH_t_low":273,"OH_t_high":372,"Cl_k298":1.6e-10,"Cl_uncert":0.4}
{"cmpd_name":"n-propyl n-butanoate","cmpd_mwt":130.18,"cmpd_formula":"C7H14O2","cmpd_type":"ester","cmpd_smiles":"CCCOC(=O)CCC","cmpd_inchi":"InChI=1S/C7H14O2/c1-3-5-7(8)9-6-4-2/h3-6H2,1-2H3","cmpd_inchikey":"HUAZGNHGCJGYNP-UHFFFAOYSA-N","OH_k298":6e-12,"OH_uncert":0.35,"Cl_k298":1.4e-10,"Cl_uncert":0.3}
{"cmpd_name":"di-isopropoxymethane","cmpd_mwt":132.2,"cmpd_formula":"C7H16O2","cmpd_type":"ether","cmpd_smiles":"CC(OCOC(C)C)C","cmpd_inchi":"InChI=1S/C7H16O2/c1-6(2)8-5-9-7(3)4/h6-7H,5H2,1-4H3","cmpd_inchikey":"WDEVXRIFJZNMKM-UHFFFAOYSA-N","OH_k298":3.8e-11,"OH_uncert":0.16,"OH_A":4.4e-12,"OH_B":-646,"OH_t_low":250,"OH_t_high":400}
{"cmpd_name":"1-butoxy-2-propanol","cmpd_mwt":132.2,"cmpd_formula":"C7H16O2","cmpd_type":"alcohol or glycol ether","cmpd_smiles":"CCCCOCC(O)C","cmpd_inchi":"InChI=1S/C7H16O2/c1-3-4-5-9-6-7(2)8/h7-8H,3-6H2,1-2H3","cmpd_inchikey":"RWNUSVWFHDHRCJ-UHFFFAOYSA-N","OH_k298":3.8e-11,"OH_uncert":0.26}
{"cmpd_name":"di-n-propoxymethane","cmpd_mwt":132.2,"cmpd_formula":"C7H16O2","cmpd_type":"ether","cmpd_smiles":"CCCOCOCCC","cmpd_inchi":"InChI=1S/C7H16O2/c1-3-5-8-7-9-6-4-2/h3-7H2,1-2H3","cmpd_inchikey":"HOMDJHGZAAKUQV-UHFFFAOYSA-N","OH_k298":2.7e-11,"OH_uncert":0.15,"OH_A":4.3e-12,"OH_B":-546,"OH_t_low":263,"OH_t_high":400}
{"cmpd_name":"2,2-diethoxypropane","cmpd_mwt":132.2,"cmpd_formula":"C7H16O2","cmpd_type":"ether","cmpd_smiles":"CCOC(OCC)(C)C","cmpd_inchi":"InChI=1S/C7H16O2/c1-5-8-7(3,4)9-6-2/h5-6H2,1-4H3","cmpd_inchikey":"FGQLGYBGTRHODR-UHFFFAOYSA-N","OH_k298":1.11e-11,"OH_uncert":0.25,"OH_A":1.06e-11,"OH_B":-15,"OH_t_low":240,"OH_t_high":440}
{"cmpd_name":"m-nitrotoluene","cmpd_mwt":137.14,"cmpd_formula":"C7H7NO2","cmpd_type":"nitrophenol","cmpd_smiles":"Cc1cccc(c1)[N+](=O)[O-]","cmpd_inchi":"InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3","cmpd_inchikey":"QZYHIOPPLUPUJF-UHFFFAOYSA-N","OH_k298":1.2e-12,"OH_u_fac":3}
{"cmpd_name":"ethyl 3-ethoxypropanoate","cmpd_mwt":146.18,"cmpd_formula":"C7H14O3","cmpd_type":"alcohol or glycol ether ester","cmpd_smiles":"CCOCCC(=O)OCC","cmpd_inchi":"InChI=1S/C7H14O3/c1-3-9-6-5-7(8)10-4-2/h3-6H2,1-2H3","cmpd_inchikey":"BHXIWUJLHYHGSJ-UHFFFAOYSA-N","OH_k298":2.2e-11,"OH_uncert":0.32}
{"cmpd_name":"3-methyl-2-nitrophenol","cmpd_mwt":153.14,"cmpd_formula":"C7H7NO3","cmpd_type":"nitrophenol","cmpd_smiles":"[O-][N+](=O)c1c(C)cccc1O","cmpd_inchi":"InChI=1S/C7H7NO3/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4,9H,1H3","cmpd_inchikey":"QIORDSKCCHRSSD-UHFFFAOYSA-N","OH_k298":3.7e-12,"OH_u_fac":2,"Cl_k298":1.4e-10,"Cl_uncert":0.35}
{"cmpd_name":"2-methyl-6-nitrophenol","cmpd_mwt":153.14,"cmpd_formula":"C7H7NO3","cmpd_type":"nitrophenol","cmpd_smiles":"[O-][N+](=O)c1cccc(c1O)C","cmpd_inchi":"InChI=1S/C7H7NO3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3","cmpd_inchikey":"AQDKZPFDOWHRDZ-UHFFFAOYSA-N","OH_k298":2.8e-12,"OH_u_fac":2,"Cl_k298":2.68e-11,"Cl_uncert":0.28}
{"cmpd_name":"5-methyl-2-nitrophenol","cmpd_mwt":153.14,"cmpd_formula":"C7H7NO3","cmpd_type":"nitrophenol","cmpd_smiles":"Cc1ccc(c(c1)O)[N+](=O)[O-]","cmpd_inchi":"InChI=1S/C7H7NO3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3","cmpd_inchikey":"NQXUSSVLFOBRSE-UHFFFAOYSA-N","OH_k298":6.7e-12,"OH_u_fac":1.6,"Cl_k298":1.94e-11,"Cl_uncert":0.35}
{"cmpd_name":"4-methyl-2-nitrophenol","cmpd_mwt":153.14,"cmpd_formula":"C7H7NO3","cmpd_type":"nitrophenol","cmpd_smiles":"Cc1ccc(c(c1)[N+](=O)[O-])O","cmpd_inchi":"InChI=1S/C7H7NO3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3","cmpd_inchikey":"SYDNSSSQVSOXTN-UHFFFAOYSA-N","OH_k298":3.6e-12,"OH_u_fac":1.4,"Cl_k298":4.3e-11,"Cl_uncert":0.35}
{"cmpd_name":"dimethyl glutarate","cmpd_mwt":160.17,"cmpd_formula":"C7H12O4","cmpd_type":"ester","cmpd_smiles":"COC(=O)CCCC(=O)OC","cmpd_inchi":"InChI=1S/C7H12O4/c1-10-6(8)4-3-5-7(9)11-2/h3-5H2,1-2H3","cmpd_inchikey":"XTDYIOOONNVFMA-UHFFFAOYSA-N","OH_k298":2.24e-12,"OH_uncert":0.25,"Cl_k298":1.9e-11,"Cl_uncert":0.17}
{"cmpd_name":"3-heptyl nitrate","cmpd_mwt":161.2,"cmpd_formula":"C7H15NO3","cmpd_type":"nitrate","cmpd_smiles":"CCCCC(O[N+](=O)[O-])CC","cmpd_inchi":"InChI=1S/C7H15NO3/c1-3-5-6-7(4-2)11-8(9)10/h7H,3-6H2,1-2H3","cmpd_inchikey":"RFSNRWONUSBTJN-UHFFFAOYSA-N","OH_k298":3.42e-12,"OH_uncert":0.3}
{"cmpd_name":"(E)-1-methyl-1,2-dinitrooxycyclohexane","cmpd_mwt":220.18,"cmpd_formula":"C7H12N2O6","cmpd_type":"nitrate","cmpd_smiles":"[O-][N+](=O)OC1CCCCC1(C)O[N+](=O)[O-]","cmpd_inchi":"InChI=1S/C7H12N2O6/c1-7(15-9(12)13)5-3-2-4-6(7)14-8(10)11/h6H,2-5H2,1H3","cmpd_inchikey":"QYHDWWMPRXXYIB-UHFFFAOYSA-N","OH_k298":1.66e-12,"OH_u_fac":1.6}
{"cmpd_name":"2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-heptanol","cmpd_mwt":350.08,"cmpd_formula":"C7H3OF13","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"OCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F","cmpd_inchi":"InChI=1S/C7H3F13O/c8-2(9,1-21)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h21H,1H2","cmpd_inchikey":"STLNAVFVCIRZLL-UHFFFAOYSA-N","Cl_k298":6.3e-13,"Cl_uncert":0.1}
{"cmpd_name":"styrene","cmpd_mwt":104.15,"cmpd_formula":"C8H8","cmpd_type":"aromatic hydrocarbon with extra double or triple bonds","cmpd_smiles":"C=Cc1ccccc1","cmpd_inchi":"InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2","cmpd_inchikey":"PPBRXRYQALVLMV-UHFFFAOYSA-N","OH_k298":5.8e-11,"OH_A":9.8e-12,"OH_B":-530,"OH_t_low":240,"OH_t_high":340,"O3_k298":1.6e-17,"O3_uncert":0.2,"NO3_k298":1.5e-12,"NO3_u_fac":1.5,"Cl_k298":2.57e-10,"Cl_u_fac":1.6}
{"cmpd_name":"cyclooctatetraene","cmpd_mwt":104.15,"cmpd_formula":"C8H8","cmpd_type":"polycyclic aromatic hydrocarbon","cmpd_smiles":"C1=CC=CC=CC=C1","cmpd_inchi":"InChI=1S/C8H8/c1-2-4-6-8-7-5-3-1/h1-8H/b2-1-,3-1?,4-2?,5-3-,6-4-,7-5?,8-6?,8-7-","cmpd_inchikey":"KDUIUFJBNGTBMD-DLMDZQPMSA-N","O3_k298":2.6e-18,"O3_uncert":0.1}
{"cmpd_name":"o-xylene","cmpd_mwt":106.17,"cmpd_formula":"C8H10","cmpd_type":"alkylbenzene","cmpd_smiles":"Cc1ccccc1C","cmpd_inchi":"InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3","cmpd_inchikey":"CTQNGGLPUBDAKN-UHFFFAOYSA-N","OH_k298":1.36e-11,"OH_uncert":0.25,"OH_A":1.36e-11,"OH_B":0,"OH_t_low":296,"OH_t_high":320,"NO3_k298":3.9e-16,"NO3_u_fac":2,"Cl_k298":1.45e-10,"Cl_uncert":0.15}
{"cmpd_name":"m-xylene","cmpd_mwt":106.17,"cmpd_formula":"C8H10","cmpd_type":"alkylbenzene","cmpd_smiles":"Cc1cccc(c1)C","cmpd_inchi":"InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3","cmpd_inchikey":"IVSZLXZYQVIEFR-UHFFFAOYSA-N","OH_k298":2.31e-11,"OH_uncert":0.15,"OH_A":2.31e-11,"OH_B":0,"OH_t_low":250,"OH_t_high":315,"NO3_k298":2.3e-16,"NO3_u_fac":2,"Cl_k298":1.32e-10,"Cl_uncert":0.15}
{"cmpd_name":"p-xylene","cmpd_mwt":106.17,"cmpd_formula":"C8H10","cmpd_type":"alkylbenzene","cmpd_smiles":"Cc1ccc(cc1)C","cmpd_inchi":"InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3","cmpd_inchikey":"URLKBWYHVLBVBO-UHFFFAOYSA-N","OH_k298":1.21e-11,"OH_uncert":0.2,"OH_A":4.14e-12,"OH_B":-319,"OH_t_low":240,"OH_t_high":352,"NO3_k298":4.6e-16,"NO3_u_fac":2,"Cl_k298":1.44e-10,"Cl_uncert":0.15}
{"cmpd_name":"ethylbenzene","cmpd_mwt":106.17,"cmpd_formula":"C8H10","cmpd_type":"alkylbenzene","cmpd_smiles":"CCc1ccccc1","cmpd_inchi":"InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3","cmpd_inchikey":"YNQLUTRBYVCPMQ-UHFFFAOYSA-N","OH_k298":7e-12,"OH_uncert":0.26,"Cl_k298":1.29e-10,"Cl_uncert":0.25}
{"cmpd_name":"4-vinylcyclohexene","cmpd_mwt":108.18,"cmpd_formula":"C8H12","cmpd_type":"cyclic di-/polyalkene","cmpd_smiles":"C=CC1CCC=CC1","cmpd_inchi":"InChI=1S/C8H12/c1-2-8-6-4-3-5-7-8/h2-4,8H,1,5-7H2","cmpd_inchikey":"BBDKZWKEPDTENS-UHFFFAOYSA-N","O3_k298":2.7e-16,"O3_uncert":0.3}
{"cmpd_name":"1,5-cyclooctadiene","cmpd_mwt":108.18,"cmpd_formula":"C8H12","cmpd_type":"cyclic di-/polyalkene","cmpd_smiles":"C1CC=CCCC=C1","cmpd_inchi":"InChI=1S/C8H12/c1-2-4-6-8-7-5-3-1/h1-2,7-8H,3-6H2/b2-1-,8-7-","cmpd_inchikey":"VYXHVRARDIDEHS-QGTKBVGQSA-N","OH_k298":1.08e-10,"OH_uncert":0.15,"O3_k298":1.48e-16,"O3_uncert":0.15,"Cl_k298":6.16e-10,"Cl_uncert":0.17}
{"cmpd_name":"bicyclo[2.2.2]-2-octene","cmpd_mwt":108.18,"cmpd_formula":"C8H12","cmpd_type":"cyclic monoalkene","cmpd_smiles":"C1CC2CCC1C=C2","cmpd_inchi":"InChI=1S/C8H12/c1-2-8-5-3-7(1)4-6-8/h1-2,7-8H,3-6H2","cmpd_inchikey":"VIQRCOQXIHFJND-UHFFFAOYSA-N","OH_k298":4.1e-11,"OH_uncert":0.3,"O3_k298":7.1e-17,"O3_uncert":0.35,"NO3_k298":1.45e-13,"NO3_uncert":0.3}
{"cmpd_name":"(Z,Z)-1,3-cyclooctadiene","cmpd_mwt":108.18,"cmpd_formula":"C8H12","cmpd_type":"cyclic di-/polyalkene","cmpd_smiles":"C1CCC=CC=CC1","cmpd_inchi":"InChI=1S/C8H12/c1-2-4-6-8-7-5-3-1/h1-4H,5-8H2/b3-1-,4-2-","cmpd_inchikey":"RRKODOZNUZCUBN-CCAGOZQPSA-N","O3_k298":2e-17,"O3_uncert":0.4}
{"cmpd_name":"methylenecycloheptane","cmpd_mwt":110.2,"cmpd_formula":"C8H14","cmpd_type":"cyclic monoalkene","cmpd_smiles":"C=C1CCCCCC1","cmpd_inchi":"InChI=1S/C8H14/c1-8-6-4-2-3-5-7-8/h1-7H2","cmpd_inchikey":"XJYOAWSHIQNEGC-UHFFFAOYSA-N","NO3_k298":1e-12,"NO3_u_fac":1.5}
{"cmpd_name":"bicyclo[2.2.2]octane","cmpd_mwt":110.2,"cmpd_formula":"C8H14","cmpd_type":"cyclic alkane","cmpd_smiles":"C1CC2CCC1CC2","cmpd_inchi":"InChI=1S/C8H14/c1-2-8-5-3-7(1)4-6-8/h7-8H,1-6H2","cmpd_inchikey":"GPRLTFBKWDERLU-UHFFFAOYSA-N","OH_k298":1.37e-11,"OH_uncert":0.25}
{"cmpd_name":"bicyclo[3.3.0]octane","cmpd_mwt":110.2,"cmpd_formula":"C8H14","cmpd_type":"cyclic alkane","cmpd_smiles":"C1CC2C(C1)CCC2","cmpd_inchi":"InChI=1S/C8H14/c1-3-7-5-2-6-8(7)4-1/h7-8H,1-6H2","cmpd_inchikey":"AEBWATHAIVJLTA-UHFFFAOYSA-N","OH_k298":1.03e-11,"OH_uncert":0.25}
{"cmpd_name":"cyclooctene","cmpd_mwt":110.2,"cmpd_formula":"C8H14","cmpd_type":"cyclic monoalkene","cmpd_smiles":"C1CCCC=CCC1","cmpd_inchi":"InChI=1S/C8H14/c1-2-4-6-8-7-5-3-1/h1-2H,3-8H2/b2-1-","cmpd_inchikey":"URYYVOIYTNXXBN-UPHRSURJSA-N","OH_k298":5.04e-11,"OH_uncert":0.15,"O3_k298":4.07e-16,"O3_uncert":0.15,"O3_A":8.46e-16,"O3_B":218,"O3_t_low":240,"O3_t_high":331,"NO3_k298":5.1e-13,"NO3_uncert":0.1,"Cl_k298":4.8e-10,"Cl_uncert":0.15}
{"cmpd_name":"2,5-dimethyl-1,5-hexadiene","cmpd_mwt":110.2,"cmpd_formula":"C8H14","cmpd_type":"acyclic di-/polyalkene","cmpd_smiles":"CC(=C)CCC(=C)C","cmpd_inchi":"InChI=1S/C8H14/c1-7(2)5-6-8(3)4/h1,3,5-6H2,2,4H3","cmpd_inchikey":"DSAYAFZWRDYBQY-UHFFFAOYSA-N","OH_k298":1.2e-10,"OH_uncert":0.3,"O3_k298":1.42e-17,"O3_uncert":0.3}
{"cmpd_name":"(Z/E)-5,5-dimethylhexa-1,3-diene","cmpd_mwt":110.2,"cmpd_formula":"C8H14","cmpd_type":"acyclic conjugated dialkene","cmpd_smiles":"C=CC=CC(C)(C)C","cmpd_inchi":"InChI=1S/C8H14/c1-5-6-7-8(2,3)4/h5-7H,1H2,2-4H3","cmpd_inchikey":"YKCQGTKPNABNLF-UHFFFAOYSA-N","O3_k298":2.5e-17,"O3_uncert":0.1}
{"cmpd_name":"2,5-dimethyl-2,4-hexadiene","cmpd_mwt":110.2,"cmpd_formula":"C8H14","cmpd_type":"acyclic conjugated dialkene","cmpd_smiles":"CC(=CC=C(C)C)C","cmpd_inchi":"InChI=1S/C8H14/c1-7(2)5-6-8(3)4/h5-6H,1-4H3","cmpd_inchikey":"DZPCYXCBXGQBRN-UHFFFAOYSA-N","OH_k298":2.1e-10,"OH_uncert":0.3,"O3_k298":3.06e-15,"O3_uncert":0.29}
{"cmpd_name":"1,2-dimethylcyclohexene","cmpd_mwt":110.2,"cmpd_formula":"C8H14","cmpd_type":"cyclic monoalkene","cmpd_smiles":"CC1=C(C)CCCC1","cmpd_inchi":"InChI=1S/C8H14/c1-7-5-3-4-6-8(7)2/h3-6H2,1-2H3","cmpd_inchikey":"TXNWMICHNKMOBR-UHFFFAOYSA-N","O3_k298":2.07e-16,"O3_uncert":0.2,"NO3_k298":5.1e-12,"NO3_u_fac":1.5}
{"cmpd_name":"1-methylcycloheptene","cmpd_mwt":110.2,"cmpd_formula":"C8H14","cmpd_type":"cyclic monoalkene","cmpd_smiles":"CC1=CCCCCC1","cmpd_inchi":"InChI=1S/C8H14/c1-8-6-4-2-3-5-7-8/h6H,2-5,7H2,1H3","cmpd_inchikey":"MREBNFRVGNTYOV-UHFFFAOYSA-N","O3_k298":9.3e-16,"O3_uncert":0.1}
{"cmpd_name":"1,6-dimethylcyclohexene","cmpd_mwt":110.2,"cmpd_formula":"C8H14","cmpd_type":"cyclic monoalkene","cmpd_smiles":"CC1=CCCCC1C","cmpd_inchi":"InChI=1S/C8H14/c1-7-5-3-4-6-8(7)2/h5,8H,3-4,6H2,1-2H3","cmpd_inchikey":"AXKAIBQIFBAAMK-UHFFFAOYSA-N","NO3_k298":1.5e-12,"NO3_u_fac":1.5}
{"cmpd_name":"cyclooctane","cmpd_mwt":112.21,"cmpd_formula":"C8H16","cmpd_type":"cyclic alkane","cmpd_smiles":"C1CCCCCCC1","cmpd_inchi":"InChI=1S/C8H16/c1-2-4-6-8-7-5-3-1/h1-8H2","cmpd_inchikey":"WJTCGQSWYFHTAC-UHFFFAOYSA-N","OH_k298":1.39e-11,"OH_uncert":0.1,"OH_A":3.33e-11,"OH_B":261,"OH_t_low":237,"OH_t_high":390,"Cl_k298":4.53e-10,"Cl_uncert":0.15}
{"cmpd_name":"2,4,4-trimethyl-1-pentene","cmpd_mwt":112.21,"cmpd_formula":"C8H16","cmpd_type":"terminal monoalkene","cmpd_smiles":"CC(=C)CC(C)(C)C","cmpd_inchi":"InChI=1S/C8H16/c1-7(2)6-8(3,4)5/h1,6H2,2-5H3","cmpd_inchikey":"FXNDIJDIPNCZQJ-UHFFFAOYSA-N","O3_k298":1.49e-17,"O3_uncert":0.15,"O3_A":7.25e-15,"O3_B":1844,"O3_t_low":218,"O3_t_high":292}
{"cmpd_name":"2,4,4-trimethyl-2-pentene","cmpd_mwt":112.21,"cmpd_formula":"C8H16","cmpd_type":"acyclic internal monoalkene","cmpd_smiles":"CC(=CC(C)(C)C)C","cmpd_inchi":"InChI=1S/C8H16/c1-7(2)6-8(3,4)5/h6H,1-5H3","cmpd_inchikey":"LAAVYEUJEMRIGF-UHFFFAOYSA-N","O3_k298":1.32e-16,"O3_uncert":0.15}
{"cmpd_name":"2,4-dimethyl-3-methylenepentane","cmpd_mwt":112.21,"cmpd_formula":"C8H16","cmpd_type":"terminal monoalkene","cmpd_smiles":"CC(C(=C)C(C)C)C","cmpd_inchi":"InChI=1S/C8H16/c1-6(2)8(5)7(3)4/h6-7H,5H2,1-4H3","cmpd_inchikey":"GIBPFTYFAOOKOV-UHFFFAOYSA-N","O3_k298":3e-18,"O3_uncert":0.3}
{"cmpd_name":"(Z/E)-3,4-dimethyl-3-hexene","cmpd_mwt":112.21,"cmpd_formula":"C8H16","cmpd_type":"acyclic internal monoalkene","cmpd_smiles":"CCC(=C(CC)C)C","cmpd_inchi":"InChI=1S/C8H16/c1-5-7(3)8(4)6-2/h5-6H2,1-4H3","cmpd_inchikey":"XTUXVDJHGIEBAA-UHFFFAOYSA-N","O3_k298":3.7e-16,"O3_uncert":0.3}
{"cmpd_name":"(Z)-4-octene","cmpd_mwt":112.21,"cmpd_formula":"C8H16","cmpd_type":"acyclic internal monoalkene","cmpd_smiles":"CCC/C=C\\CCC","cmpd_inchi":"InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h7-8H,3-6H2,1-2H3/b8-7-","cmpd_inchikey":"IRUCBBFNLDIMIK-FPLPWBNLSA-N","O3_k298":9e-17,"O3_uncert":0.3}
{"cmpd_name":"(E)-4-octene","cmpd_mwt":112.21,"cmpd_formula":"C8H16","cmpd_type":"acyclic internal monoalkene","cmpd_smiles":"CCC/C=C/CCC","cmpd_inchi":"InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h7-8H,3-6H2,1-2H3/b8-7+","cmpd_inchikey":"IRUCBBFNLDIMIK-BQYQJAHWSA-N","OH_k298":6.9e-11,"OH_uncert":0.25,"O3_k298":1.31e-16,"O3_uncert":0.3}
{"cmpd_name":"(E)-2-octene","cmpd_mwt":112.21,"cmpd_formula":"C8H16","cmpd_type":"acyclic internal monoalkene","cmpd_smiles":"CCCCC/C=C/C","cmpd_inchi":"InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h3,5H,4,6-8H2,1-2H3/b5-3+","cmpd_inchikey":"ILPBINAXDRFYPL-HWKANZROSA-N","OH_k298":7.23e-11}
{"cmpd_name":"2-methyl-1-heptene","cmpd_mwt":112.21,"cmpd_formula":"C8H16","cmpd_type":"terminal monoalkene","cmpd_smiles":"CCCCCC(=C)C","cmpd_inchi":"InChI=1S/C8H16/c1-4-5-6-7-8(2)3/h2,4-7H2,1,3H3","cmpd_inchikey":"RCBGGJURENJHKV-UHFFFAOYSA-N","OH_k298":6.71e-11,"O3_k298":1.35e-17,"O3_uncert":0.1}
{"cmpd_name":"1-octene","cmpd_mwt":112.21,"cmpd_formula":"C8H16","cmpd_type":"terminal monoalkene","cmpd_smiles":"CCCCCCC=C","cmpd_inchi":"InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3","cmpd_inchikey":"KWKAKUADMBZCLK-UHFFFAOYSA-N","OH_k298":3.44e-11,"OH_uncert":0.24,"OH_A":7.01e-13,"OH_B":-1160,"OH_t_low":263,"OH_t_high":309,"O3_k298":1.01e-17,"O3_uncert":0.3,"NO3_k298":2.5e-14,"NO3_uncert":0.32,"Cl_k298":5.5e-10,"Cl_uncert":0.16}
{"cmpd_name":"2,2,3,3-tetramethylbutane","cmpd_mwt":114.23,"cmpd_formula":"C8H18","cmpd_type":"branched alkane","cmpd_smiles":"CC(C(C)(C)C)(C)C","cmpd_inchi":"InChI=1S/C8H18/c1-7(2,3)8(4,5)6/h1-6H3","cmpd_inchikey":"OMMLUKLXGSRPHK-UHFFFAOYSA-N","OH_k298":9.7e-13,"OH_uncert":0.2,"OH_A":1.79e-12,"OH_B":173,"OH_n":2,"OH_t_low":290,"OH_t_high":1180,"Cl_k298":1.69e-10,"Cl_uncert":0.2}
{"cmpd_name":"2,3,4-trimethylpentane","cmpd_mwt":114.23,"cmpd_formula":"C8H18","cmpd_type":"branched alkane","cmpd_smiles":"CC(C(C)C)C(C)C","cmpd_inchi":"InChI=1S/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3","cmpd_inchikey":"RLPGDEORIPLBNF-UHFFFAOYSA-N","OH_k298":6.6e-12,"OH_uncert":0.26}
{"cmpd_name":"2,2,4-trimethylpentane","cmpd_mwt":114.23,"cmpd_formula":"C8H18","cmpd_type":"branched alkane","cmpd_smiles":"CC(CC(C)(C)C)C","cmpd_inchi":"InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3","cmpd_inchikey":"NHTMVDHEPJAVLT-UHFFFAOYSA-N","OH_k298":3.34e-12,"OH_uncert":0.25,"NO3_k298":7.5e-17,"NO3_uncert":0.25,"Cl_k298":2.5e-10,"Cl_uncert":0.16}
{"cmpd_name":"n-octane","cmpd_mwt":114.23,"cmpd_formula":"C8H18","cmpd_type":"normal alkane","cmpd_smiles":"CCCCCCCC","cmpd_inchi":"InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3","cmpd_inchikey":"TVMXDCGIABBOFY-UHFFFAOYSA-N","OH_k298":8.48e-12,"OH_A":2.49e-12,"OH_B":-369,"OH_n":1.99,"OH_t_low":240,"OH_t_high":1080,"NO3_k298":1.9e-16,"NO3_uncert":0.26,"Cl_k298":4.4e-10,"Cl_uncert":0.16}
{"cmpd_name":"benzofuran","cmpd_mwt":118.13,"cmpd_formula":"C8H6O","cmpd_type":"mixed oxygenate","cmpd_smiles":"c1ccc2c(c1)occ2","cmpd_inchi":"InChI=1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H","cmpd_inchikey":"IANQTJSKSUMEQM-UHFFFAOYSA-N","OH_k298":4.1e-11,"OH_uncert":0.3,"O3_k298":1.8e-18,"O3_uncert":0.33}
{"cmpd_name":"coumaran","cmpd_mwt":120.15,"cmpd_formula":"C8H8O","cmpd_type":"aromatic ether","cmpd_smiles":"c1ccc2c(c1)OCC2","cmpd_inchi":"InChI=1S/C8H8O/c1-2-4-8-7(3-1)5-6-9-8/h1-4H,5-6H2","cmpd_inchikey":"HBEDSQVIWPRPAY-UHFFFAOYSA-N","OH_k298":4e-11,"OH_uncert":0.3,"NO3_k298":1.1e-13,"NO3_uncert":0.5}
{"cmpd_name":"o-tolualdehyde","cmpd_mwt":120.15,"cmpd_formula":"C8H8O","cmpd_type":"aromatic aldehyde","cmpd_smiles":"O=Cc1ccccc1C","cmpd_inchi":"InChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3","cmpd_inchikey":"BTFQKIATRPGRBS-UHFFFAOYSA-N","OH_k298":1.89e-11,"OH_uncert":0.11,"NO3_k298":9.41e-15,"NO3_uncert":0.15,"Cl_k298":1.86e-10,"Cl_uncert":0.27}
{"cmpd_name":"m-tolualdehyde","cmpd_mwt":120.15,"cmpd_formula":"C8H8O","cmpd_type":"aromatic aldehyde","cmpd_smiles":"O=Cc1cccc(c1)C","cmpd_inchi":"InChI=1S/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3","cmpd_inchikey":"OVWYEQOVUDKZNU-UHFFFAOYSA-N","OH_k298":1.68e-11,"OH_uncert":0.25,"NO3_k298":5.15e-15,"NO3_uncert":0.15,"Cl_k298":1.71e-10,"Cl_uncert":0.1}
{"cmpd_name":"p-tolualdehyde","cmpd_mwt":120.15,"cmpd_formula":"C8H8O","cmpd_type":"aromatic aldehyde","cmpd_smiles":"O=Cc1ccc(cc1)C","cmpd_inchi":"InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3","cmpd_inchikey":"FXLOVSHXALFLKQ-UHFFFAOYSA-N","OH_k298":1.68e-11,"OH_uncert":0.25,"NO3_k298":5.18e-15,"NO3_uncert":0.15,"Cl_k298":1.41e-10,"Cl_uncert":0.21}
{"cmpd_name":"2,3-xylenol","cmpd_mwt":122.16,"cmpd_formula":"C8H10O","cmpd_type":"phenol","cmpd_smiles":"Cc1c(C)cccc1O","cmpd_inchi":"InChI=1S/C8H10O/c1-6-4-3-5-8(9)7(6)2/h3-5,9H,1-2H3","cmpd_inchikey":"QWBBPBRQALCEIZ-UHFFFAOYSA-N","OH_k298":8.2e-11,"OH_uncert":0.2,"NO3_k298":2.97e-11,"NO3_uncert":0.3}
{"cmpd_name":"3,4-xylenol","cmpd_mwt":122.16,"cmpd_formula":"C8H10O","cmpd_type":"phenol","cmpd_smiles":"Oc1ccc(c(c1)C)C","cmpd_inchi":"InChI=1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3","cmpd_inchikey":"YCOXTKKNXUZSKD-UHFFFAOYSA-N","OH_k298":8.3e-11,"OH_uncert":0.2,"NO3_k298":2.55e-11,"NO3_uncert":0.3}
{"cmpd_name":"2,6-xylenol","cmpd_mwt":122.16,"cmpd_formula":"C8H10O","cmpd_type":"phenol","cmpd_smiles":"Cc1cccc(c1O)C","cmpd_inchi":"InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3","cmpd_inchikey":"NXXYKOUNUYWIHA-UHFFFAOYSA-N","OH_k298":6.7e-11,"OH_uncert":0.2,"NO3_k298":5.01e-11,"NO3_uncert":0.3}
{"cmpd_name":"2,5-xylenol","cmpd_mwt":122.16,"cmpd_formula":"C8H10O","cmpd_type":"phenol","cmpd_smiles":"Cc1ccc(c(c1)O)C","cmpd_inchi":"InChI=1S/C8H10O/c1-6-3-4-7(2)8(9)5-6/h3-5,9H,1-2H3","cmpd_inchikey":"NKTOLZVEWDHZMU-UHFFFAOYSA-N","OH_k298":8.5e-11,"OH_u_fac":2,"NO3_k298":3.07e-11,"NO3_uncert":0.3}
{"cmpd_name":"2,4-xylenol","cmpd_mwt":122.16,"cmpd_formula":"C8H10O","cmpd_type":"phenol","cmpd_smiles":"Cc1ccc(c(c1)C)O","cmpd_inchi":"InChI=1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3","cmpd_inchikey":"KUFFULVDNCHOFZ-UHFFFAOYSA-N","OH_k298":7.3e-11,"OH_uncert":0.21,"NO3_k298":3.12e-11,"NO3_uncert":0.3}
{"cmpd_name":"3,5-xylenol","cmpd_mwt":122.16,"cmpd_formula":"C8H10O","cmpd_type":"phenol","cmpd_smiles":"Cc1cc(C)cc(c1)O","cmpd_inchi":"InChI=1S/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3","cmpd_inchikey":"TUAMRELNJMMDMT-UHFFFAOYSA-N","OH_k298":1.14e-10,"OH_uncert":0.2,"NO3_k298":1.13e-11,"NO3_uncert":0.3}
{"cmpd_name":"4-methoxytoluene","cmpd_mwt":122.16,"cmpd_formula":"C8H10O","cmpd_type":"aromatic ether","cmpd_smiles":"COc1ccc(cc1)C","cmpd_inchi":"InChI=1S/C8H10O/c1-7-3-5-8(9-2)6-4-7/h3-6H,1-2H3","cmpd_inchikey":"CHLICZRVGGXEOD-UHFFFAOYSA-N"}
{"cmpd_name":"3(e)4-methylhex-3,5-dienal","cmpd_mwt":124.18,"cmpd_formula":"C8H12O","cmpd_type":"unsaturated aldehyde","cmpd_smiles":"O=CC/C(=C(/C=C)\\C)/C","cmpd_inchi":"InChI=1S/C8H12O/c1-4-7(2)8(3)5-6-9/h4,6H,1,5H2,2-3H3/b8-7+","cmpd_inchikey":"QNDNXDZOQLSVNR-BQYQJAHWSA-N","OH_k298":2.52e-10,"OH_uncert":0.4,"NO3_k298":1.8e-12,"NO3_uncert":0.4}
{"cmpd_name":"3(z)4-methylhex-3,5-dienal","cmpd_mwt":124.18,"cmpd_formula":"C8H12O","cmpd_type":"unsaturated aldehyde","cmpd_smiles":"O=CC/C(=C(\\C=C)/C)/C","cmpd_inchi":"InChI=1S/C8H12O/c1-4-7(2)8(3)5-6-9/h4,6H,1,5H2,2-3H3/b8-7-","cmpd_inchikey":"QNDNXDZOQLSVNR-FPLPWBNLSA-N","OH_k298":1.61e-10,"OH_uncert":0.4,"NO3_k298":2.2e-12,"NO3_uncert":0.4}
{"cmpd_name":"tetramethylfuran","cmpd_mwt":124.18,"cmpd_formula":"C8H12O","cmpd_type":"furan","cmpd_smiles":"Cc1oc(c(c1C)C)C","cmpd_inchi":"InChI=1S/C8H12O/c1-5-6(2)8(4)9-7(5)3/h1-4H3","cmpd_inchikey":"OMFSJRHPFYVJSP-UHFFFAOYSA-N","NO3_k298":1.18e-10,"NO3_u_fac":1.7}
{"cmpd_name":"6-methyl-5-hepten-2-one","cmpd_mwt":126.2,"cmpd_formula":"C8H14O","cmpd_type":"unsaturated ketone","cmpd_smiles":"CC(=O)CCC=C(C)C","cmpd_inchi":"InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3","cmpd_inchikey":"UHEPJGULSIKKTP-UHFFFAOYSA-N","OH_k298":1.57e-10,"OH_uncert":0.35,"O3_k298":3.93e-16,"O3_uncert":0.25,"NO3_k298":7.5e-12,"NO3_uncert":0.4}
{"cmpd_name":"3,5-dimethyl-1-hexyne-3-ol","cmpd_mwt":126.2,"cmpd_formula":"C8H14O","cmpd_type":"unsaturated alcohol","cmpd_smiles":"CC(CC(C#C)(O)C)C","cmpd_inchi":"InChI=1S/C8H14O/c1-5-8(4,9)6-7(2)3/h1,7,9H,6H2,2-4H3","cmpd_inchikey":"NECRQCBKTGZNMH-UHFFFAOYSA-N","OH_k298":2.9e-11,"OH_u_fac":1.5}
{"cmpd_name":"(E)-2-octenal","cmpd_mwt":126.2,"cmpd_formula":"C8H14O","cmpd_type":"unsaturated aldehyde","cmpd_smiles":"CCCCC/C=C/C=O","cmpd_inchi":"InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3/b7-6+","cmpd_inchikey":"LVBXEMGDVWVTGY-VOTSOKGWSA-N","OH_k298":3.96e-11,"OH_uncert":0.25,"O3_k298":2.37e-18,"O3_uncert":0.29,"NO3_k298":6e-15,"NO3_uncert":0.5}
{"cmpd_name":"6-methyl-5-hepten-2-ol","cmpd_mwt":128.21,"cmpd_formula":"C8H16O","cmpd_type":"unsaturated alcohol","cmpd_smiles":"CC(CCC=C(C)C)O","cmpd_inchi":"InChI=1S/C8H16O/c1-7(2)5-4-6-8(3)9/h5,8-9H,4,6H2,1-3H3","cmpd_inchikey":"OHEFFKYYKJVVOX-UHFFFAOYSA-N","OH_k298":1e-10,"OH_uncert":0.3,"O3_k298":3.8e-16,"O3_uncert":0.32}
{"cmpd_name":"2-octanone","cmpd_mwt":128.21,"cmpd_formula":"C8H16O","cmpd_type":"ketone","cmpd_smiles":"CCCCCCC(=O)C","cmpd_inchi":"InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3","cmpd_inchikey":"ZPVFWPFBNIEHGJ-UHFFFAOYSA-N","OH_k298":1.1e-11,"OH_uncert":0.4}
{"cmpd_name":"octanal","cmpd_mwt":128.21,"cmpd_formula":"C8H16O","cmpd_type":"aldehyde","cmpd_smiles":"CCCCCCCC=O","cmpd_inchi":"InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3","cmpd_inchikey":"NUJGJRNETVAIRJ-UHFFFAOYSA-N","NO3_k298":1.8e-14,"NO3_uncert":0.28}
{"cmpd_name":"di-tert-butyl ether","cmpd_mwt":130.23,"cmpd_formula":"C8H18O","cmpd_type":"ether","cmpd_smiles":"CC(OC(C)(C)C)(C)C","cmpd_inchi":"InChI=1S/C8H18O/c1-7(2,3)9-8(4,5)6/h1-6H3","cmpd_inchikey":"AQEFLFZSWDEAIP-UHFFFAOYSA-N","OH_k298":3.7e-12,"OH_uncert":0.25,"NO3_k298":2.9e-16,"NO3_uncert":0.5,"Cl_k298":1.4e-10,"Cl_uncert":0.21}
{"cmpd_name":"di-isobutyl ether","cmpd_mwt":130.23,"cmpd_formula":"C8H18O","cmpd_type":"ether","cmpd_smiles":"CC(COCC(C)C)C","cmpd_inchi":"InChI=1S/C8H18O/c1-7(2)5-9-6-8(3)4/h7-8H,5-6H2,1-4H3","cmpd_inchikey":"SZNYYWIUQFZLLT-UHFFFAOYSA-N","OH_k298":2.6e-11,"OH_uncert":0.31}
{"cmpd_name":"3,5-dimethyl-3-hexanol","cmpd_mwt":130.23,"cmpd_formula":"C8H18O","cmpd_type":"alcohol or glycol","cmpd_smiles":"CCC(CC(C)C)(O)C","cmpd_inchi":"InChI=1S/C8H18O/c1-5-8(4,9)6-7(2)3/h7,9H,5-6H2,1-4H3","cmpd_inchikey":"INMGJWCKWKKMPN-UHFFFAOYSA-N","OH_k298":1.3e-11,"OH_uncert":0.3}
{"cmpd_name":"1-octanol","cmpd_mwt":130.23,"cmpd_formula":"C8H18O","cmpd_type":"alcohol or glycol","cmpd_smiles":"CCCCCCCCO","cmpd_inchi":"InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","cmpd_inchikey":"KBPLFHHGFOOTCA-UHFFFAOYSA-N","OH_k298":1.3e-11,"OH_uncert":0.3,"Cl_k298":4.2e-10,"Cl_uncert":0.31}
{"cmpd_name":"di-n-butyl ether","cmpd_mwt":130.23,"cmpd_formula":"C8H18O","cmpd_type":"ether","cmpd_smiles":"CCCCOCCCC","cmpd_inchi":"InChI=1S/C8H18O/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3","cmpd_inchikey":"DURPTKYDGMDSBL-UHFFFAOYSA-N","OH_k298":2.75e-11,"OH_uncert":0.1,"OH_A":9.5e-14,"OH_B":-1697,"OH_n":3.82,"OH_t_low":230,"OH_t_high":1288,"Cl_k298":4.7e-10,"Cl_uncert":0.15}
{"cmpd_name":"phthalaldehyde","cmpd_mwt":134.13,"cmpd_formula":"C8H6O2","cmpd_type":"aromatic aldehyde","cmpd_smiles":"O=Cc1ccccc1C=O","cmpd_inchi":"InChI=1S/C8H6O2/c9-5-7-3-1-2-4-8(7)6-10/h1-6H","cmpd_inchikey":"ZWLUXSQADUDCSB-UHFFFAOYSA-N","OH_k298":2.3e-11,"OH_uncert":0.26}
{"cmpd_name":"1,4-benzodioxan","cmpd_mwt":136.15,"cmpd_formula":"C8H8O2","cmpd_type":"aromatic ether","cmpd_smiles":"C1COc2c(O1)cccc2","cmpd_inchi":"InChI=1S/C8H8O2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-4H,5-6H2","cmpd_inchikey":"BNBQRQQYDMDJAH-UHFFFAOYSA-N","OH_k298":2.8e-11,"OH_uncert":0.3,"NO3_k298":6e-16,"NO3_uncert":0.5}
{"cmpd_name":"1,2-dimethoxybenzene","cmpd_mwt":138.16,"cmpd_formula":"C8H10O2","cmpd_type":"aromatic ether","cmpd_smiles":"COc1ccccc1OC","cmpd_inchi":"InChI=1S/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3","cmpd_inchikey":"ABDKAPXRBAPSQN-UHFFFAOYSA-N","OH_k298":3.6e-11,"OH_uncert":0.31,"NO3_k298":1.15e-14,"NO3_u_fac":1.5}
{"cmpd_name":"1,3-dimethoxybenzene","cmpd_mwt":138.16,"cmpd_formula":"C8H10O2","cmpd_type":"aromatic ether","cmpd_smiles":"COc1cccc(c1)OC","cmpd_inchi":"InChI=1S/C8H10O2/c1-9-7-4-3-5-8(6-7)10-2/h3-6H,1-2H3","cmpd_inchikey":"DPZNOMCNRMUKPS-UHFFFAOYSA-N","NO3_k298":1.2e-14,"NO3_uncert":0.45}
{"cmpd_name":"2-methoxy-4-methylphenol","cmpd_mwt":138.16,"cmpd_formula":"C8H10O2","cmpd_type":"aromatic oxygenate","cmpd_smiles":"COc1cc(C)ccc1O","cmpd_inchi":"InChI=1S/C8H10O2/c1-6-3-4-7(9)8(5-6)10-2/h3-5,9H,1-2H3","cmpd_inchikey":"PETRWTHZSKVLRE-UHFFFAOYSA-N","OH_k298":7.51e-11,"OH_uncert":0.1,"NO3_k298":8.4e-11,"NO3_u_fac":1.7,"Cl_k298":3.35e-10,"Cl_uncert":0.2}
{"cmpd_name":"1,4-dimethoxybenzene","cmpd_mwt":138.16,"cmpd_formula":"C8H10O2","cmpd_type":"aromatic ether","cmpd_smiles":"COc1ccc(cc1)OC","cmpd_inchi":"InChI=1S/C8H10O2/c1-9-7-3-5-8(10-2)6-4-7/h3-6H,1-2H3","cmpd_inchikey":"OHBQPCCCRFSCAX-UHFFFAOYSA-N","NO3_k298":1e-14,"NO3_uncert":0.3}
{"cmpd_name":"(Z)-3-hexenyl acetate","cmpd_mwt":142.2,"cmpd_formula":"C8H14O2","cmpd_type":"unsaturated ester","cmpd_smiles":"CC/C=C\\CCOC(=O)C","cmpd_inchi":"InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4-","cmpd_inchikey":"NPFVOOAXDOBMCE-PLNGDYQASA-N","OH_k298":7.74e-11,"OH_uncert":0.2,"O3_k298":5.84e-17,"O3_uncert":0.15,"NO3_k298":2.46e-13,"NO3_uncert":0.3}
{"cmpd_name":"n-butyl methacrylate","cmpd_mwt":142.2,"cmpd_formula":"C8H14O2","cmpd_type":"unsaturated ester","cmpd_smiles":"CCCCOC(=O)C(=C)C","cmpd_inchi":"InChI=1S/C8H14O2/c1-4-5-6-10-8(9)7(2)3/h2,4-6H2,1,3H3","cmpd_inchikey":"SOGAXMICEFXMKE-UHFFFAOYSA-N","OH_k298":6.58e-11,"OH_uncert":0.2,"OH_A":2.44e-12,"OH_B":-982,"OH_t_low":255,"OH_t_high":351,"O3_k298":1e-17,"O3_uncert":0.3,"NO3_k298":5.71e-15,"NO3_uncert":0.2,"Cl_k298":3.7e-10,"Cl_uncert":0.2}
{"cmpd_name":"6-hydroxy-3-octanone","cmpd_mwt":144.21,"cmpd_formula":"C8H16O2","cmpd_type":"alcohol ketone","cmpd_smiles":"CCC(CCC(=O)CC)O","cmpd_inchi":"InChI=1S/C8H16O2/c1-3-7(9)5-6-8(10)4-2/h7,9H,3-6H2,1-2H3","cmpd_inchikey":"VJDZJBNTVLGPEM-UHFFFAOYSA-N","OH_k298":1.5e-11,"OH_uncert":0.4}
{"cmpd_name":"7-hydroxy-4-octanone","cmpd_mwt":144.21,"cmpd_formula":"C8H16O2","cmpd_type":"alcohol ketone","cmpd_smiles":"CCCC(=O)CCC(O)C","cmpd_inchi":"InChI=1S/C8H16O2/c1-3-4-8(10)6-5-7(2)9/h7,9H,3-6H2,1-2H3","cmpd_inchikey":"ZZKXYXAYFLYHFF-UHFFFAOYSA-N","OH_k298":1.9e-11,"OH_uncert":0.4}
{"cmpd_name":"5-hydroxy-2-octanone","cmpd_mwt":144.21,"cmpd_formula":"C8H16O2","cmpd_type":"alcohol ketone","cmpd_smiles":"CCCC(CCC(=O)C)O","cmpd_inchi":"InChI=1S/C8H16O2/c1-3-4-8(10)6-5-7(2)9/h8,10H,3-6H2,1-2H3","cmpd_inchikey":"KZPPEBIAPHLFQD-UHFFFAOYSA-N","OH_k298":2.3e-11,"OH_uncert":0.4}
{"cmpd_name":"n-butyl n-butanoate","cmpd_mwt":144.21,"cmpd_formula":"C8H16O2","cmpd_type":"ester","cmpd_smiles":"CCCCOC(=O)CCC","cmpd_inchi":"InChI=1S/C8H16O2/c1-3-5-7-10-8(9)6-4-2/h3-7H2,1-2H3","cmpd_inchikey":"XUPYJHCZDLZNFP-UHFFFAOYSA-N","OH_k298":8.74e-12,"OH_uncert":0.3,"OH_A":5.35e-12,"OH_B":-180,"OH_t_low":273,"OH_t_high":372,"Cl_k298":1.7e-10,"Cl_uncert":0.3}
{"cmpd_name":"methyl salicylate","cmpd_mwt":152.15,"cmpd_formula":"C8H8O3","cmpd_type":"aromatic oxygenate","cmpd_smiles":"COC(=O)c1ccccc1O","cmpd_inchi":"InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3","cmpd_inchikey":"OSWPMRLSEDHDFF-UHFFFAOYSA-N","OH_k298":3.2e-12,"OH_uncert":0.15,"O3_k298":3.33e-19,"NO3_k298":4.19e-15,"NO3_uncert":0.15,"Cl_k298":1.65e-12,"Cl_uncert":0.3}
{"cmpd_name":"2,6-dimethoxyphenol","cmpd_mwt":154.16,"cmpd_formula":"C8H10O3","cmpd_type":"aromatic oxygenate","cmpd_smiles":"COc1cccc(c1O)OC","cmpd_inchi":"InChI=1S/C8H10O3/c1-10-6-4-3-5-7(11-2)8(6)9/h3-5,9H,1-2H3","cmpd_inchikey":"KLIDCXVFHGNTTM-UHFFFAOYSA-N","OH_k298":8.1e-11,"OH_uncert":0.12,"NO3_k298":1.58e-10,"NO3_u_fac":1.5,"Cl_k298":2.71e-10,"Cl_uncert":0.23}
{"cmpd_name":"diethylene glycol divinyl ether","cmpd_mwt":158.19,"cmpd_formula":"C8H14O3","cmpd_type":"unsaturated ether","cmpd_smiles":"C=COCCOCCOC=C","cmpd_inchi":"InChI=1S/C8H14O3/c1-3-9-5-7-11-8-6-10-4-2/h3-4H,1-2,5-8H2","cmpd_inchikey":"SAMJGBVVQUEMGC-UHFFFAOYSA-N","OH_k298":1.44e-10,"OH_uncert":0.3,"O3_k298":2.7e-16,"O3_uncert":0.41,"NO3_k298":6.14e-12,"NO3_uncert":0.25}
{"cmpd_name":"2-ethoxyethyl 2-methylpropanoate","cmpd_mwt":160.21,"cmpd_formula":"C8H16O3","cmpd_type":"alcohol or glycol ether ester","cmpd_smiles":"CCOCCOC(=O)C(C)C","cmpd_inchi":"InChI=1S/C8H16O3/c1-4-10-5-6-11-8(9)7(2)3/h7H,4-6H2,1-3H3","cmpd_inchikey":"ANSOCBLHUNAGRK-UHFFFAOYSA-N","OH_k298":1.48e-11,"OH_uncert":0.3}
{"cmpd_name":"2-(2-butoxyethoxy)ethanol","cmpd_mwt":162.23,"cmpd_formula":"C8H18O3","cmpd_type":"alcohol or glycol ether","cmpd_smiles":"CCCCOCCOCCO","cmpd_inchi":"InChI=1S/C8H18O3/c1-2-3-5-10-7-8-11-6-4-9/h9H,2-8H2,1H3","cmpd_inchikey":"OAYXUHPQHDHDDZ-UHFFFAOYSA-N","OH_k298":7.44e-11,"OH_uncert":0.35}
{"cmpd_name":"dimethyl adipate","cmpd_mwt":174.19,"cmpd_formula":"C8H14O4","cmpd_type":"ester","cmpd_smiles":"COC(=O)CCCCC(=O)OC","cmpd_inchi":"InChI=1S/C8H14O4/c1-11-7(9)5-3-4-6-8(10)12-2/h3-6H2,1-2H3","cmpd_inchikey":"UDSFAEKRVUSQDD-UHFFFAOYSA-N","OH_k298":3.65e-12,"OH_uncert":0.25,"Cl_k298":6.08e-11,"Cl_uncert":0.14}
{"cmpd_name":"3-octyl nitrate","cmpd_mwt":175.23,"cmpd_formula":"C8H17NO3","cmpd_type":"nitrate","cmpd_smiles":"CCCCCC(O[N+](=O)[O-])CC","cmpd_inchi":"InChI=1S/C8H17NO3/c1-3-5-6-7-8(4-2)12-9(10)11/h8H,3-7H2,1-2H3","cmpd_inchikey":"KDICWCURMCOQTP-UHFFFAOYSA-N","OH_k298":3.6e-12,"OH_uncert":0.31}
{"cmpd_name":"3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-octanol","cmpd_mwt":364.1,"cmpd_formula":"C8H5OF13","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F","cmpd_inchi":"InChI=1S/C8H5F13O/c9-3(10,1-2-22)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h22H,1-2H2","cmpd_inchikey":"GRJRKPMIRMSBNK-UHFFFAOYSA-N","OH_k298":8.3e-13,"OH_u_fac":1.4,"Cl_k298":1.73e-11,"Cl_uncert":0.2}
{"cmpd_name":"1,1,1,2,2,3,3,4,4-nonafluoro-4-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propoxy]butane","cmpd_mwt":512.14,"cmpd_formula":"C11H6O2F18","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"FC(C(C(C(F)(F)F)(F)F)(F)F)(OCCCOC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)F","cmpd_inchi":"InChI=1S/C11H6F18O2/c12-4(13,8(20,21)22)6(16,17)10(26,27)30-2-1-3-31-11(28,29)7(18,19)5(14,15)9(23,24)25/h1-3H2","cmpd_inchikey":"DUJPKTJSPIENAQ-UHFFFAOYSA-N","OH_k298":1.3e-13,"OH_uncert":0.4,"Cl_k298":1.4e-12,"Cl_uncert":0.36}
{"cmpd_name":"indene","cmpd_mwt":116.16,"cmpd_formula":"C9H8","cmpd_type":"aromatic hydrocarbon with extra double or triple bonds","cmpd_smiles":"c1ccc2c(c1)C=CC2","cmpd_inchi":"InChI=1S/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-6H,7H2","cmpd_inchikey":"YBYIRNPNPLQARY-UHFFFAOYSA-N","OH_k298":7.8e-11,"OH_uncert":0.4,"O3_k298":1.65e-16,"O3_uncert":0.2,"NO3_k298":4.1e-12,"NO3_u_fac":1.5,"Cl_k298":1.09e-10,"Cl_uncert":0.25}
{"cmpd_name":"indane","cmpd_mwt":118.18,"cmpd_formula":"C9H10","cmpd_type":"polycyclic aromatic hydrocarbon","cmpd_smiles":"C1Cc2c(C1)cccc2","cmpd_inchi":"InChI=1S/C9H10/c1-2-5-9-7-3-6-8(9)4-1/h1-2,4-5H,3,6-7H2","cmpd_inchikey":"PQNFLJBBNBOBRQ-UHFFFAOYSA-N","OH_k298":1.9e-11,"OH_uncert":0.42,"NO3_k298":7.4e-15,"NO3_u_fac":2}
{"cmpd_name":"alpha-methylstyrene","cmpd_mwt":118.18,"cmpd_formula":"C9H10","cmpd_type":"aromatic hydrocarbon with extra double or triple bonds","cmpd_smiles":"CC(=C)c1ccccc1","cmpd_inchi":"InChI=1S/C9H10/c1-8(2)9-6-4-3-5-7-9/h3-7H,1H2,2H3","cmpd_inchikey":"XYLMUPLGERFSHI-UHFFFAOYSA-N","OH_k298":5.1e-11,"OH_uncert":0.3,"O3_k298":1.8e-17,"O3_uncert":0.22,"Cl_k298":1.85e-10,"Cl_uncert":0.25}
{"cmpd_name":"beta-methylstyrene","cmpd_mwt":118.18,"cmpd_formula":"C9H10","cmpd_type":"aromatic hydrocarbon with extra double or triple bonds","cmpd_smiles":"CC=Cc1ccccc1","cmpd_inchi":"InChI=1S/C9H10/c1-2-6-9-7-4-3-5-8-9/h2-8H,1H3","cmpd_inchikey":"QROGIFZRVHSFLM-UHFFFAOYSA-N","OH_k298":5.7e-11,"OH_uncert":0.3}
{"cmpd_name":"cumene","cmpd_mwt":120.19,"cmpd_formula":"C9H12","cmpd_type":"alkylbenzene","cmpd_smiles":"CC(c1ccccc1)C","cmpd_inchi":"InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3","cmpd_inchikey":"RWGFKTVRMDUZSP-UHFFFAOYSA-N","OH_k298":6.3e-12,"OH_uncert":0.3}
{"cmpd_name":"1,2,3-trimethylbenzene","cmpd_mwt":120.19,"cmpd_formula":"C9H12","cmpd_type":"alkylbenzene","cmpd_smiles":"Cc1c(C)cccc1C","cmpd_inchi":"InChI=1S/C9H12/c1-7-5-4-6-8(2)9(7)3/h4-6H,1-3H3","cmpd_inchikey":"FYGHSUNMUKGBRK-UHFFFAOYSA-N","OH_k298":3.27e-11,"OH_uncert":0.25,"OH_A":3.27e-11,"OH_B":0,"OH_t_low":296,"OH_t_high":325,"NO3_k298":1.76e-15,"NO3_u_fac":2}
{"cmpd_name":"1,2,4-trimethylbenzene","cmpd_mwt":120.19,"cmpd_formula":"C9H12","cmpd_type":"alkylbenzene","cmpd_smiles":"Cc1ccc(c(c1)C)C","cmpd_inchi":"InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3","cmpd_inchikey":"GWHJZXXIDMPWGX-UHFFFAOYSA-N","OH_k298":3.25e-11,"OH_uncert":0.25,"OH_A":3.25e-11,"OH_B":0,"OH_t_low":290,"OH_t_high":325,"NO3_k298":1.72e-15,"NO3_u_fac":2}
{"cmpd_name":"1,3,5-trimethylbenzene","cmpd_mwt":120.19,"cmpd_formula":"C9H12","cmpd_type":"alkylbenzene","cmpd_smiles":"Cc1cc(C)cc(c1)C","cmpd_inchi":"InChI=1S/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3","cmpd_inchikey":"AUHZEENZYGFFBQ-UHFFFAOYSA-N","OH_k298":5.86e-11,"OH_uncert":0.15,"NO3_k298":8.2e-16,"NO3_u_fac":2,"Cl_k298":2.42e-10,"Cl_uncert":0.15}
{"cmpd_name":"o-ethyltoluene","cmpd_mwt":120.19,"cmpd_formula":"C9H12","cmpd_type":"alkylbenzene","cmpd_smiles":"CCc1ccccc1C","cmpd_inchi":"InChI=1S/C9H12/c1-3-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3","cmpd_inchikey":"HYFLWBNQFMXCPA-UHFFFAOYSA-N","OH_k298":1.23e-11,"OH_uncert":0.2}
{"cmpd_name":"m-ethyltoluene","cmpd_mwt":120.19,"cmpd_formula":"C9H12","cmpd_type":"alkylbenzene","cmpd_smiles":"CCc1cccc(c1)C","cmpd_inchi":"InChI=1S/C9H12/c1-3-9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3","cmpd_inchikey":"ZLCSFXXPPANWQY-UHFFFAOYSA-N","OH_k298":2.04e-11,"OH_uncert":0.15,"OH_A":1.05e-12,"OH_B":-883.87944,"OH_t_low":240,"OH_t_high":340}
{"cmpd_name":"p-ethyltoluene","cmpd_mwt":120.19,"cmpd_formula":"C9H12","cmpd_type":"alkylbenzene","cmpd_smiles":"CCc1ccc(cc1)C","cmpd_inchi":"InChI=1S/C9H12/c1-3-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3","cmpd_inchikey":"JRLPEMVDPFPYPJ-UHFFFAOYSA-N","OH_k298":1.23e-11,"OH_uncert":0.2,"NO3_k298":8e-16,"NO3_u_fac":2}
{"cmpd_name":"n-propylbenzene","cmpd_mwt":120.19,"cmpd_formula":"C9H12","cmpd_type":"alkylbenzene","cmpd_smiles":"CCCc1ccccc1","cmpd_inchi":"InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3","cmpd_inchikey":"ODLMAHJVESYWTB-UHFFFAOYSA-N","OH_k298":5.8e-12,"OH_uncert":0.26}
{"cmpd_name":"(E)-bicyclo[4.3.0]-nonane","cmpd_mwt":124.22,"cmpd_formula":"C9H16","cmpd_type":"cyclic alkane","cmpd_smiles":"C1CC[C@H]2[C@H](C1)CCC2","cmpd_inchi":"InChI=1S/C9H16/c1-2-5-9-7-3-6-8(9)4-1/h8-9H,1-7H2/t8-,9-/m1/s1","cmpd_inchikey":"BNRNAKTVFSZAFA-RKDXNWHRSA-N","OH_k298":1.65e-11,"OH_uncert":0.25}
{"cmpd_name":"(Z)-bicyclo[4.3.0]nonane","cmpd_mwt":124.22,"cmpd_formula":"C9H16","cmpd_type":"cyclic alkane","cmpd_smiles":"C1CC[C@H]2[C@@H](C1)CCC2","cmpd_inchi":"InChI=1S/C9H16/c1-2-5-9-7-3-6-8(9)4-1/h8-9H,1-7H2/t8-,9+","cmpd_inchikey":"BNRNAKTVFSZAFA-DTORHVGOSA-N","OH_k298":1.6e-11,"OH_uncert":0.25}
{"cmpd_name":"1-methyl-1-cyclooctene","cmpd_mwt":124.22,"cmpd_formula":"C9H16","cmpd_type":"cyclic monoalkene","cmpd_smiles":"CC1=CCCCCCC1","cmpd_inchi":"InChI=1S/C9H16/c1-9-7-5-3-2-4-6-8-9/h7H,2-6,8H2,1H3/b9-7-","cmpd_inchikey":"WFLPGXDWMZEHGP-CLFYSBASSA-N","O3_k298":1.42e-15,"O3_uncert":0.4}
{"cmpd_name":"3-methyl-1-cyclooctene","cmpd_mwt":124.22,"cmpd_formula":"C9H16","cmpd_type":"cyclic monoalkene","cmpd_smiles":"CC1CCCCCC=C1","cmpd_inchi":"InChI=1S/C9H16/c1-9-7-5-3-2-4-6-8-9/h5,7,9H,2-4,6,8H2,1H3/b7-5-","cmpd_inchikey":"VGMAAJKEQOXIML-ALCCZGGFSA-N","O3_k298":1.39e-16,"O3_uncert":0.4}
{"cmpd_name":"(E)-2-nonene","cmpd_mwt":126.24,"cmpd_formula":"C9H18","cmpd_type":"acyclic internal monoalkene","cmpd_smiles":"CCCCCC/C=C/C","cmpd_inchi":"InChI=1S/C9H18/c1-3-5-7-9-8-6-4-2/h3,5H,4,6-9H2,1-2H3/b5-3+","cmpd_inchikey":"IICQZTQZQSBHBY-HWKANZROSA-N","OH_k298":7.54e-11}
{"cmpd_name":"2-methyl-1-octene","cmpd_mwt":126.24,"cmpd_formula":"C9H18","cmpd_type":"terminal monoalkene","cmpd_smiles":"CCCCCCC(=C)C","cmpd_inchi":"InChI=1S/C9H18/c1-4-5-6-7-8-9(2)3/h2,4-8H2,1,3H3","cmpd_inchikey":"FBEDQPGLIKZGIN-UHFFFAOYSA-N","OH_k298":7.02e-11,"O3_k298":1.38e-17,"O3_uncert":0.1,"NO3_k298":5.9e-13,"NO3_u_fac":1.5}
{"cmpd_name":"1-nonene","cmpd_mwt":126.24,"cmpd_formula":"C9H18","cmpd_type":"terminal monoalkene","cmpd_smiles":"CCCCCCCC=C","cmpd_inchi":"InChI=1S/C9H18/c1-3-5-7-9-8-6-4-2/h3H,1,4-9H2,2H3","cmpd_inchikey":"JRZJOMJEPLMPRA-UHFFFAOYSA-N","OH_k298":4.32e-11,"O3_k298":9.9e-18,"O3_uncert":0.3,"Cl_k298":5.9e-10,"Cl_uncert":0.29}
{"cmpd_name":"3,3-diethylpentane","cmpd_mwt":128.26,"cmpd_formula":"C9H20","cmpd_type":"branched alkane","cmpd_smiles":"CCC(CC)(CC)CC","cmpd_inchi":"InChI=1S/C9H20/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3","cmpd_inchikey":"BGXXXYLRPIRDHJ-UHFFFAOYSA-N","OH_k298":4.8e-12}
{"cmpd_name":"n-nonane","cmpd_mwt":128.26,"cmpd_formula":"C9H20","cmpd_type":"normal alkane","cmpd_smiles":"CCCCCCCCC","cmpd_inchi":"InChI=1S/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3","cmpd_inchikey":"BKIMMITUMNQMOS-UHFFFAOYSA-N","OH_k298":1.02e-11,"OH_uncert":0.15,"OH_A":2.34e-12,"OH_B":-444,"OH_n":2.19,"OH_t_low":240,"OH_t_high":1352,"NO3_k298":2.2e-16,"NO3_uncert":0.27,"Cl_k298":4.6e-10,"Cl_uncert":0.2}
{"cmpd_name":"3-phenylacrolein","cmpd_mwt":132.16,"cmpd_formula":"C9H8O","cmpd_type":"mixed oxygenate","cmpd_smiles":"O=CC=Cc1ccccc1","cmpd_inchi":"InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H","cmpd_inchikey":"KJPRLNWUNMBNBZ-UHFFFAOYSA-N","OH_k298":4.8e-11,"OH_uncert":0.25,"NO3_k298":1.9e-14,"NO3_u_fac":1.75}
{"cmpd_name":"isochroman","cmpd_mwt":134.18,"cmpd_formula":"C9H10O","cmpd_type":"aromatic ether","cmpd_smiles":"O1CCc2c(C1)cccc2","cmpd_inchi":"InChI=1S/C9H10O/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4H,5-7H2","cmpd_inchikey":"HEBMCVBCEDMUOF-UHFFFAOYSA-N","OH_k298":3.7e-11,"OH_uncert":0.35}
{"cmpd_name":"2,3-dimethylbenzaldehyde","cmpd_mwt":134.18,"cmpd_formula":"C9H10O","cmpd_type":"aromatic aldehyde","cmpd_smiles":"O=Cc1cccc(c1C)C","cmpd_inchi":"InChI=1S/C9H10O/c1-7-4-3-5-9(6-10)8(7)2/h3-6H,1-2H3","cmpd_inchikey":"UIFVCPMLQXKEEU-UHFFFAOYSA-N","OH_k298":2.55e-11,"OH_uncert":0.2}
{"cmpd_name":"3,4-dimethylbenzaldehyde","cmpd_mwt":134.18,"cmpd_formula":"C9H10O","cmpd_type":"aromatic aldehyde","cmpd_smiles":"O=Cc1ccc(c(c1)C)C","cmpd_inchi":"InChI=1S/C9H10O/c1-7-3-4-9(6-10)5-8(7)2/h3-6H,1-2H3","cmpd_inchikey":"POQJHLBMLVTHAU-UHFFFAOYSA-N","OH_k298":2.36e-11,"OH_uncert":0.2}
{"cmpd_name":"2,6-dimethylbenzaldehyde","cmpd_mwt":134.18,"cmpd_formula":"C9H10O","cmpd_type":"aromatic aldehyde","cmpd_smiles":"O=Cc1c(C)cccc1C","cmpd_inchi":"InChI=1S/C9H10O/c1-7-4-3-5-8(2)9(7)6-10/h3-6H,1-2H3","cmpd_inchikey":"QOJQBWSZHCKOLL-UHFFFAOYSA-N","OH_k298":3.03e-11,"OH_uncert":0.26}
{"cmpd_name":"2,5-dimethylbenzaldehyde","cmpd_mwt":134.18,"cmpd_formula":"C9H10O","cmpd_type":"aromatic aldehyde","cmpd_smiles":"O=Cc1cc(C)ccc1C","cmpd_inchi":"InChI=1S/C9H10O/c1-7-3-4-8(2)9(5-7)6-10/h3-6H,1-2H3","cmpd_inchikey":"SMUVABOERCFKRW-UHFFFAOYSA-N","OH_k298":3.15e-11,"OH_uncert":0.32,"NO3_k298":1.35e-14,"NO3_uncert":0.15,"Cl_k298":9.3e-11,"Cl_uncert":0.32}
{"cmpd_name":"2,4-dimethylbenzaldehyde","cmpd_mwt":134.18,"cmpd_formula":"C9H10O","cmpd_type":"aromatic aldehyde","cmpd_smiles":"O=Cc1ccc(cc1C)C","cmpd_inchi":"InChI=1S/C9H10O/c1-7-3-4-9(6-10)8(2)5-7/h3-6H,1-2H3","cmpd_inchikey":"GISVICWQYMUPJF-UHFFFAOYSA-N","OH_k298":3.12e-11,"OH_uncert":0.32,"NO3_k298":1.59e-14,"NO3_uncert":0.15,"Cl_k298":8.7e-11,"Cl_uncert":0.23}
{"cmpd_name":"3,5-dimethylbenzaldehyde","cmpd_mwt":134.18,"cmpd_formula":"C9H10O","cmpd_type":"aromatic aldehyde","cmpd_smiles":"O=Cc1cc(C)cc(c1)C","cmpd_inchi":"InChI=1S/C9H10O/c1-7-3-8(2)5-9(4-7)6-10/h3-6H,1-2H3","cmpd_inchikey":"NBEFMISJJNGCIZ-UHFFFAOYSA-N","OH_k298":2.78e-11,"OH_uncert":0.22,"NO3_k298":6.57e-15,"NO3_uncert":0.15,"Cl_k298":9.3e-11,"Cl_uncert":0.22}
{"cmpd_name":"2,3,6-trimethylphenol","cmpd_mwt":136.19,"cmpd_formula":"C9H12O","cmpd_type":"phenol","cmpd_smiles":"Cc1ccc(c(c1O)C)C","cmpd_inchi":"InChI=1S/C9H12O/c1-6-4-5-7(2)9(10)8(6)3/h4-5,10H,1-3H3","cmpd_inchikey":"QQOMQLYQAXGHSU-UHFFFAOYSA-N","OH_k298":1.27e-10,"OH_uncert":0.15}
{"cmpd_name":"3,4,5-trimethylphenol","cmpd_mwt":136.19,"cmpd_formula":"C9H12O","cmpd_type":"phenol","cmpd_smiles":"Oc1cc(C)c(c(c1)C)C","cmpd_inchi":"InChI=1S/C9H12O/c1-6-4-9(10)5-7(2)8(6)3/h4-5,10H,1-3H3","cmpd_inchikey":"FDQQNNZKEJIHMS-UHFFFAOYSA-N","OH_k298":1.55e-10}
{"cmpd_name":"2,4,5-trimethylphenol","cmpd_mwt":136.19,"cmpd_formula":"C9H12O","cmpd_type":"phenol","cmpd_smiles":"Cc1cc(O)c(cc1C)C","cmpd_inchi":"InChI=1S/C9H12O/c1-6-4-8(3)9(10)5-7(6)2/h4-5,10H,1-3H3","cmpd_inchikey":"VXSCPERJHPWROZ-UHFFFAOYSA-N","OH_k298":1.1e-10,"OH_uncert":0.16}
{"cmpd_name":"2,3,5-trimethylphenol","cmpd_mwt":136.19,"cmpd_formula":"C9H12O","cmpd_type":"phenol","cmpd_smiles":"Cc1cc(C)c(c(c1)O)C","cmpd_inchi":"InChI=1S/C9H12O/c1-6-4-7(2)8(3)9(10)5-6/h4-5,10H,1-3H3","cmpd_inchikey":"OGRAOKJKVGDSFR-UHFFFAOYSA-N","OH_k298":1.37e-10,"OH_uncert":0.2}
{"cmpd_name":"2,4,6-trimethylphenol","cmpd_mwt":136.19,"cmpd_formula":"C9H12O","cmpd_type":"phenol","cmpd_smiles":"Cc1cc(C)c(c(c1)C)O","cmpd_inchi":"InChI=1S/C9H12O/c1-6-4-7(2)9(10)8(3)5-6/h4-5,10H,1-3H3","cmpd_inchikey":"BPRYUXCVCCNUFE-UHFFFAOYSA-N","OH_k298":1.67e-10}
{"cmpd_name":"4-ethoxytoluene","cmpd_mwt":136.19,"cmpd_formula":"C9H12O","cmpd_type":"aromatic ether","cmpd_smiles":"CCOc1ccc(cc1)C","cmpd_inchi":"InChI=1S/C9H12O/c1-3-10-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3","cmpd_inchikey":"WSWPHHNIHLTAHB-UHFFFAOYSA-N"}
{"cmpd_name":"4-acetyl-1-methylcyclohexene","cmpd_mwt":138.21,"cmpd_formula":"C9H14O","cmpd_type":"unsaturated ketone","cmpd_smiles":"CC1=CCC(CC1)C(=O)C","cmpd_inchi":"InChI=1S/C9H14O/c1-7-3-5-9(6-4-7)8(2)10/h3,9H,4-6H2,1-2H3","cmpd_inchikey":"HOBBEYSRFFJETF-UHFFFAOYSA-N","OH_k298":1.29e-10,"O3_k298":1.5e-16,"O3_uncert":0.35,"NO3_k298":1.05e-11,"NO3_uncert":0.35}
{"cmpd_name":"sabinaketone","cmpd_mwt":138.21,"cmpd_formula":"C9H14O","cmpd_type":"ketone","cmpd_smiles":"O=C1CCC2(C1C2)C(C)C","cmpd_inchi":"InChI=1S/C9H14O/c1-6(2)9-4-3-8(10)7(9)5-9/h6-7H,3-5H2,1-2H3","cmpd_inchikey":"MDDYCNAAAZKNAJ-UHFFFAOYSA-N","OH_k298":6e-12,"OH_uncert":0.4,"NO3_k298":3.7e-16,"NO3_uncert":0.41}
{"cmpd_name":"nopinone","cmpd_mwt":138.21,"cmpd_formula":"C9H14O","cmpd_type":"ketone","cmpd_smiles":"O=C1CCC2CC1C2(C)C","cmpd_inchi":"InChI=1S/C9H14O/c1-9(2)6-3-4-8(10)7(9)5-6/h6-7H,3-5H2,1-2H3","cmpd_inchikey":"XZFDKWMYCUEKSS-UHFFFAOYSA-N","OH_k298":1.52e-11,"OH_uncert":0.2}
{"cmpd_name":"camphenilone","cmpd_mwt":138.21,"cmpd_formula":"C9H14O","cmpd_type":"ketone","cmpd_smiles":"O=C1C2CCC(C1(C)C)C2","cmpd_inchi":"InChI=1S/C9H14O/c1-9(2)7-4-3-6(5-7)8(9)10/h6-7H,3-5H2,1-2H3","cmpd_inchikey":"ZYPYEBYNXWUCEA-UHFFFAOYSA-N","OH_k298":4.8e-11,"OH_uncert":0.4}
{"cmpd_name":"3,5,5-trimethyl-2-cyclohexene-1-one","cmpd_mwt":138.21,"cmpd_formula":"C9H14O","cmpd_type":"unsaturated ketone","cmpd_smiles":"CC1=CC(=O)CC(C1)(C)C","cmpd_inchi":"InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3","cmpd_inchikey":"HJOVHMDZYOCNQW-UHFFFAOYSA-N","OH_k298":2.4e-11,"OH_uncert":0.3}
{"cmpd_name":"2,6-dimethyl-4-heptanone","cmpd_mwt":142.24,"cmpd_formula":"C9H18O","cmpd_type":"ketone","cmpd_smiles":"CC(CC(=O)CC(C)C)C","cmpd_inchi":"InChI=1S/C9H18O/c1-7(2)5-9(10)6-8(3)4/h7-8H,5-6H2,1-4H3","cmpd_inchikey":"PTTPXKJBFFKCEK-UHFFFAOYSA-N","OH_k298":2.5e-11}
{"cmpd_name":"2-nonanone","cmpd_mwt":142.24,"cmpd_formula":"C9H18O","cmpd_type":"ketone","cmpd_smiles":"CCCCCCCC(=O)C","cmpd_inchi":"InChI=1S/C9H18O/c1-3-4-5-6-7-8-9(2)10/h3-8H2,1-2H3","cmpd_inchikey":"VKCYHJWLYTUGCC-UHFFFAOYSA-N","OH_k298":1.22e-11,"OH_uncert":0.4}
{"cmpd_name":"nonanal","cmpd_mwt":142.24,"cmpd_formula":"C9H18O","cmpd_type":"aldehyde","cmpd_smiles":"CCCCCCCCC=O","cmpd_inchi":"InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h9H,2-8H2,1H3","cmpd_inchikey":"GYHFUZHODSMOHU-UHFFFAOYSA-N","OH_k298":3.2e-11,"OH_uncert":0.41,"NO3_k298":2e-14,"NO3_uncert":0.25}
{"cmpd_name":"2-acetylbenzaldehyde","cmpd_mwt":148.16,"cmpd_formula":"C9H8O2","cmpd_type":"aromatic oxygenate","cmpd_smiles":"O=Cc1ccccc1C(=O)C","cmpd_inchi":"InChI=1S/C9H8O2/c1-7(11)9-5-3-2-4-8(9)6-10/h2-6H,1H3","cmpd_inchikey":"VDEAMZDXUCYOQJ-UHFFFAOYSA-N","OH_k298":1.7e-11,"OH_uncert":0.25}
{"cmpd_name":"di-isobutoxymethane","cmpd_mwt":160.25,"cmpd_formula":"C9H20O2","cmpd_type":"ether","cmpd_smiles":"CC(COCOCC(C)C)C","cmpd_inchi":"InChI=1S/C9H20O2/c1-8(2)5-10-7-11-6-9(3)4/h8-9H,5-7H2,1-4H3","cmpd_inchikey":"LVRIOILOUAJGGN-UHFFFAOYSA-N","OH_k298":3.6e-11,"OH_uncert":0.25}
{"cmpd_name":"di-2-butoxymethane","cmpd_mwt":160.25,"cmpd_formula":"C9H20O2","cmpd_type":"ether","cmpd_smiles":"CCC(OCOC(CC)C)C","cmpd_inchi":"InChI=1S/C9H20O2/c1-5-8(3)10-7-11-9(4)6-2/h8-9H,5-7H2,1-4H3","cmpd_inchikey":"YJBUXLCNFNPNEB-UHFFFAOYSA-N","OH_k298":4.3e-11,"OH_uncert":0.15,"OH_A":8.7e-12,"OH_B":-477,"OH_t_low":260,"OH_t_high":401}
{"cmpd_name":"di-n-butoxymethane","cmpd_mwt":160.25,"cmpd_formula":"C9H20O2","cmpd_type":"ether","cmpd_smiles":"CCCCOCOCCCC","cmpd_inchi":"InChI=1S/C9H20O2/c1-3-5-7-10-9-11-8-6-4-2/h3-9H2,1-2H3","cmpd_inchikey":"QLCJOAMJPCOIDI-UHFFFAOYSA-N","OH_k298":3.6e-11,"OH_uncert":0.15,"OH_A":5.2e-12,"OH_B":-580,"OH_t_low":260,"OH_t_high":400}
{"cmpd_name":"3,3,4,4,5,5,6,6,6-nonafluorohexyl prop-2-enoate","cmpd_mwt":318.14,"cmpd_formula":"C9H7O2F9","cmpd_type":"unsaturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"C=CC(=O)OCCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F","cmpd_inchi":"InChI=1S/C9H7F9O2/c1-2-5(19)20-4-3-6(10,11)7(12,13)8(14,15)9(16,17)18/h2H,1,3-4H2","cmpd_inchikey":"GYUPEJSTJSFVRR-UHFFFAOYSA-N","OH_k298":1.15e-11,"OH_uncert":0.2,"Cl_k298":2.07e-10,"Cl_uncert":0.2}
{"cmpd_name":"1,1,1,2,3,3-hexafluoro-3-[3-(1,1,2,3,3,3-hexafluoropropoxy)propoxy]propane","cmpd_mwt":376.14,"cmpd_formula":"C9H8O2F12","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"FC(C(OCCCOC(C(C(F)(F)F)F)(F)F)(F)F)C(F)(F)F","cmpd_inchi":"InChI=1S/C9H8F12O2/c10-4(6(12,13)14)8(18,19)22-2-1-3-23-9(20,21)5(11)7(15,16)17/h4-5H,1-3H2","cmpd_inchikey":"WIISIUGKJRHYBI-UHFFFAOYSA-N","OH_k298":2.3e-13,"OH_uncert":0.35,"Cl_k298":2.9e-12,"Cl_uncert":0.34}
{"cmpd_name":"4-ethoxy-1,1,1,2,2,3,3,4,5,6,6,6-dodecafluoro-5-(trifluoromethyl)hexane","cmpd_mwt":414.11,"cmpd_formula":"C9H5OF15","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"CCOC(C(C(C(F)(F)F)(F)F)(F)F)(C(C(F)(F)F)(C(F)(F)F)F)F","cmpd_inchi":"InChI=1S/C9H5F15O/c1-2-25-6(15,3(10,7(16,17)18)8(19,20)21)4(11,12)5(13,14)9(22,23)24/h2H2,1H3","cmpd_inchikey":"HHBBIOLEJRWIGU-UHFFFAOYSA-N","Cl_k298":2.3e-12,"Cl_uncert":0.26}
{"cmpd_name":"azulene","cmpd_mwt":128.17,"cmpd_formula":"C10H8","cmpd_type":"polycyclic aromatic hydrocarbon","cmpd_smiles":"c1ccc2c(cc1)ccc2","cmpd_inchi":"InChI=1S/C10H8/c1-2-5-9-7-4-8-10(9)6-3-1/h1-8H","cmpd_inchikey":"CUFNKYGDVFVPHO-UHFFFAOYSA-N","OH_k298":2.73e-10,"OH_uncert":0.21,"NO3_k298":3.9e-10,"NO3_u_fac":1.5}
{"cmpd_name":"naphthalene","cmpd_mwt":128.17,"cmpd_formula":"C10H8","cmpd_type":"polycyclic aromatic hydrocarbon","cmpd_smiles":"c1ccc2c(c1)cccc2","cmpd_inchi":"InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H","cmpd_inchikey":"UFWIBTONFRDIAS-UHFFFAOYSA-N","OH_k298":2.3e-11,"OH_uncert":0.25,"OH_A":1.55e-11,"OH_B":-117,"OH_t_low":240,"OH_t_high":340,"Cl_k298":4.22e-12,"Cl_uncert":0.11}
{"cmpd_name":"tetralin","cmpd_mwt":132.2,"cmpd_formula":"C10H12","cmpd_type":"polycyclic aromatic hydrocarbon","cmpd_smiles":"C1CCc2c(C1)cccc2","cmpd_inchi":"InChI=1S/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6H,3-4,7-8H2","cmpd_inchikey":"CXWXQJXEFPUFDZ-UHFFFAOYSA-N","OH_k298":3.4e-11,"OH_uncert":0.3,"NO3_k298":1.11e-14,"NO3_uncert":0.2}
{"cmpd_name":"beta,beta-dimethylstyrene","cmpd_mwt":132.2,"cmpd_formula":"C10H12","cmpd_type":"aromatic hydrocarbon with extra double or triple bonds","cmpd_smiles":"CC(=Cc1ccccc1)C","cmpd_inchi":"InChI=1S/C10H12/c1-9(2)8-10-6-4-3-5-7-10/h3-8H,1-2H3","cmpd_inchikey":"BTOVVHWKPVSLBI-UHFFFAOYSA-N","OH_k298":3.2e-11,"OH_uncert":0.31}
{"cmpd_name":"t-butylbenzene","cmpd_mwt":134.22,"cmpd_formula":"C10H14","cmpd_type":"alkylbenzene","cmpd_smiles":"CC(c1ccccc1)(C)C","cmpd_inchi":"InChI=1S/C10H14/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3","cmpd_inchikey":"YTZKOQUCBOVLHL-UHFFFAOYSA-N","OH_k298":4.5e-12,"OH_uncert":0.36}
{"cmpd_name":"p-cymene","cmpd_mwt":134.22,"cmpd_formula":"C10H14","cmpd_type":"alkylbenzene","cmpd_smiles":"Cc1ccc(cc1)C(C)C","cmpd_inchi":"InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3","cmpd_inchikey":"HFPZCAJZSCWRBC-UHFFFAOYSA-N","OH_k298":1.52e-11,"OH_uncert":0.2,"OH_A":1.82e-12,"OH_B":-607,"OH_t_low":243,"OH_t_high":320,"NO3_k298":1e-15,"NO3_uncert":0.5,"Cl_k298":1.96e-10,"Cl_uncert":0.2,"Cl_A":1.01e-09,"Cl_B":488,"Cl_t_low":288,"Cl_t_high":350}
{"cmpd_name":"1,2,4,5-tetramethylbenzene","cmpd_mwt":134.22,"cmpd_formula":"C10H14","cmpd_type":"alkylbenzene","cmpd_smiles":"Cc1cc(C)c(cc1C)C","cmpd_inchi":"InChI=1S/C10H14/c1-7-5-9(3)10(4)6-8(7)2/h5-6H,1-4H3","cmpd_inchikey":"SQNZJJAZBFDUTD-UHFFFAOYSA-N","OH_k298":5.61e-11,"OH_uncert":0.15,"OH_A":1.31e-12,"OH_B":-1120,"OH_t_low":300,"OH_t_high":343}
{"cmpd_name":"1,2,3,5-tetramethylbenzene","cmpd_mwt":134.22,"cmpd_formula":"C10H14","cmpd_type":"alkylbenzene","cmpd_smiles":"Cc1cc(C)c(c(c1)C)C","cmpd_inchi":"InChI=1S/C10H14/c1-7-5-8(2)10(4)9(3)6-7/h5-6H,1-4H3","cmpd_inchikey":"BFIMMTCNYPIMRN-UHFFFAOYSA-N","OH_k298":6.24e-11,"OH_uncert":0.2,"OH_A":2.07e-11,"OH_B":-330,"OH_t_low":297,"OH_t_high":335}
{"cmpd_name":"1,2,3,4-tetramethylbenzene","cmpd_mwt":134.22,"cmpd_formula":"C10H14","cmpd_type":"alkylbenzene","cmpd_smiles":"Cc1c(C)ccc(c1C)C","cmpd_inchi":"InChI=1S/C10H14/c1-7-5-6-8(2)10(4)9(7)3/h5-6H,1-4H3","cmpd_inchikey":"UOHMMEJUHBCKEE-UHFFFAOYSA-N","OH_k298":6.64e-11,"OH_uncert":0.2,"OH_A":4.18e-12,"OH_B":-820,"OH_t_low":298,"OH_t_high":362}
{"cmpd_name":"adamantane","cmpd_mwt":136.23,"cmpd_formula":"C10H16","cmpd_type":"cyclic alkane","cmpd_smiles":"C1C2CC3CC1CC(C2)C3","cmpd_inchi":"InChI=1S/C10H16/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-10H,1-6H2","cmpd_inchikey":"ORILYTVJVMAKLC-UHFFFAOYSA-N","OH_k298":2.15e-11,"OH_uncert":0.25}
{"cmpd_name":"tricyclo[5.2.1.02,6]decane","cmpd_mwt":136.23,"cmpd_formula":"C10H16","cmpd_type":"cyclic alkane","cmpd_smiles":"C1CC2C(C1)C1CC2CC1","cmpd_inchi":"InChI=1S/C10H16/c1-2-9-7-4-5-8(6-7)10(9)3-1/h7-10H,1-6H2","cmpd_inchikey":"LPSXSORODABQKT-UHFFFAOYSA-N","OH_k298":1.06e-11,"OH_uncert":0.25}
{"cmpd_name":"limonene","cmpd_mwt":136.23,"cmpd_formula":"C10H16","cmpd_type":"cyclic di-/polyalkene","cmpd_smiles":"CC1=CCC(CC1)C(=C)C","cmpd_inchi":"InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3","cmpd_inchikey":"XMGQYMWWDOXHJM-UHFFFAOYSA-N","OH_k298":1.65e-10,"OH_uncert":0.12,"OH_A":3.41e-11,"OH_B":-470,"OH_t_low":220,"OH_t_high":363,"O3_k298":2.2e-16,"O3_uncert":0.26,"O3_A":2.91e-15,"O3_B":770,"O3_t_low":290,"O3_t_high":370,"NO3_k298":1.2e-11,"NO3_uncert":0.32,"Cl_k298":6.4e-10}
{"cmpd_name":"terpinolene","cmpd_mwt":136.23,"cmpd_formula":"C10H16","cmpd_type":"cyclic di-/polyalkene","cmpd_smiles":"CC1=CCC(=C(C)C)CC1","cmpd_inchi":"InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4H,5-7H2,1-3H3","cmpd_inchikey":"MOYAFQVGZZPNRA-UHFFFAOYSA-N","OH_k298":2.2e-10,"OH_u_fac":1.4,"O3_k298":1.6e-15,"O3_u_fac":1.4,"NO3_k298":9.7e-11,"NO3_u_fac":1.8}
{"cmpd_name":"beta-ocimene","cmpd_mwt":136.23,"cmpd_formula":"C10H16","cmpd_type":"acyclic di-/polyalkene","cmpd_smiles":"C=CC(=CCC=C(C)C)C","cmpd_inchi":"InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3","cmpd_inchikey":"IHPKGUQCSIINRJ-UHFFFAOYSA-N","OH_k298":2.52e-10,"OH_uncert":0.3,"O3_k298":5.1e-16,"O3_u_fac":1.6,"O3_A":4.15e-15,"O3_B":625,"O3_t_low":290,"O3_t_high":320,"NO3_k298":2.2e-11,"NO3_u_fac":1.4,"Cl_k298":5.5e-10,"Cl_uncert":0.13}
{"cmpd_name":"myrcene","cmpd_mwt":136.23,"cmpd_formula":"C10H16","cmpd_type":"acyclic di-/polyalkene","cmpd_smiles":"C=CC(=C)CCC=C(C)C","cmpd_inchi":"InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7H,1,4,6,8H2,2-3H3","cmpd_inchikey":"UAHWPYUMFXYFJY-UHFFFAOYSA-N","OH_k298":2.15e-10,"OH_uncert":0.3,"O3_k298":4.7e-16,"O3_u_fac":1.6,"O3_A":2.69e-15,"O3_B":520,"O3_t_low":290,"O3_t_high":320,"NO3_k298":1.1e-11,"NO3_uncert":0.32,"Cl_k298":7.55e-10,"Cl_uncert":0.2,"Cl_A":7.55e-10,"Cl_B":0,"Cl_t_low":283,"Cl_t_high":323}
{"cmpd_name":"alpha-terpinene","cmpd_mwt":136.23,"cmpd_formula":"C10H16","cmpd_type":"cyclic di-/polyalkene","cmpd_smiles":"CC1=CC=C(CC1)C(C)C","cmpd_inchi":"InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8H,5,7H2,1-3H3","cmpd_inchikey":"YHQGMYUVUMAZJR-UHFFFAOYSA-N","OH_k298":3.5e-10,"OH_uncert":0.2,"O3_k298":1.9e-14,"O3_u_fac":1.6,"NO3_k298":1.8e-10,"NO3_u_fac":1.8}
{"cmpd_name":"gamma-terpinene","cmpd_mwt":136.23,"cmpd_formula":"C10H16","cmpd_type":"cyclic di-/polyalkene","cmpd_smiles":"CC1=CCC(=CC1)C(C)C","cmpd_inchi":"InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,7-8H,5-6H2,1-3H3","cmpd_inchikey":"YKFLAYDHMOASIY-UHFFFAOYSA-N","OH_k298":1.7e-10,"OH_uncert":0.26,"O3_k298":1.79e-16,"O3_uncert":0.19,"NO3_k298":2.9e-11,"NO3_uncert":0.32}
{"cmpd_name":"sabinene","cmpd_mwt":136.23,"cmpd_formula":"C10H16","cmpd_type":"cyclic monoalkene","cmpd_smiles":"C=C1CCC2(C1C2)C(C)C","cmpd_inchi":"InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3","cmpd_inchikey":"NDVASEGYNIMXJL-UHFFFAOYSA-N","OH_k298":1.17e-10,"OH_uncert":0.3,"O3_k298":8.3e-17,"O3_u_fac":1.4,"NO3_k298":1e-11,"NO3_uncert":0.25}
{"cmpd_name":"alpha-phellandrene","cmpd_mwt":136.23,"cmpd_formula":"C10H16","cmpd_type":"cyclic di-/polyalkene","cmpd_smiles":"CC1=CCC(C=C1)C(C)C","cmpd_inchi":"InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3","cmpd_inchikey":"OGLDWXZKYODSOB-UHFFFAOYSA-N","OH_k298":3.2e-10,"OH_uncert":0.2,"O3_k298":2.9e-15,"O3_u_fac":1.6,"NO3_k298":7.3e-11,"NO3_u_fac":1.4}
{"cmpd_name":"beta-phellandrene","cmpd_mwt":136.23,"cmpd_formula":"C10H16","cmpd_type":"cyclic di-/polyalkene","cmpd_smiles":"CC(C1CCC(=C)C=C1)C","cmpd_inchi":"InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3","cmpd_inchikey":"LFJQCDVYDGGFCH-UHFFFAOYSA-N","OH_k298":1.7e-10,"OH_u_fac":1.4,"O3_k298":5.2e-17,"O3_u_fac":2,"NO3_k298":8.34e-12,"NO3_uncert":0.35}
{"cmpd_name":"tricyclene","cmpd_mwt":136.23,"cmpd_formula":"C10H16","cmpd_type":"cyclic alkane","cmpd_smiles":"CC12C3C1CC(C2(C)C)C3","cmpd_inchi":"InChI=1S/C10H16/c1-9(2)6-4-7-8(5-6)10(7,9)3/h6-8H,4-5H2,1-3H3","cmpd_inchikey":"RRBYUSWBLVXTQN-UHFFFAOYSA-N","OH_k298":2.7e-12,"OH_uncert":0.26}
{"cmpd_name":"beta-pinene","cmpd_mwt":136.23,"cmpd_formula":"C10H16","cmpd_type":"cyclic monoalkene","cmpd_smiles":"C=C1CCC2CC1C2(C)C","cmpd_inchi":"InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3","cmpd_inchikey":"WTARULDDTDQWMU-UHFFFAOYSA-N","OH_k298":7.6e-11,"OH_uncert":0.12,"OH_A":1.62e-11,"OH_B":-460,"OH_t_low":240,"OH_t_high":420,"O3_k298":1.9e-17,"O3_u_fac":1.8,"O3_A":1.39e-15,"O3_B":1280,"O3_t_low":290,"O3_t_high":370,"NO3_k298":2.5e-12,"NO3_uncert":0.32,"Cl_k298":5.3e-10}
{"cmpd_name":"camphene","cmpd_mwt":136.23,"cmpd_formula":"C10H16","cmpd_type":"cyclic monoalkene","cmpd_smiles":"C=C1C2CCC(C1(C)C)C2","cmpd_inchi":"InChI=1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3","cmpd_inchikey":"CRPUJAZIXJMDBK-UHFFFAOYSA-N","OH_k298":5.19e-11,"OH_uncert":0.22,"OH_A":4.13e-12,"OH_B":-754,"OH_t_low":288,"OH_t_high":311,"O3_k298":5e-19,"O3_u_fac":2,"O3_A":9e-18,"O3_B":860,"O3_t_low":285,"O3_t_high":315,"NO3_k298":6.6e-13,"NO3_uncert":0.25,"Cl_k298":3.3e-10,"Cl_uncert":0.12}
{"cmpd_name":"2-carene","cmpd_mwt":136.23,"cmpd_formula":"C10H16","cmpd_type":"cyclic monoalkene","cmpd_smiles":"CC1=CC2C(CC1)C2(C)C","cmpd_inchi":"InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h6,8-9H,4-5H2,1-3H3","cmpd_inchikey":"IBVJWOMJGCHRRW-UHFFFAOYSA-N","OH_k298":8e-11,"OH_uncert":0.3,"O3_k298":2.4e-16,"O3_u_fac":1.6,"NO3_k298":2e-11,"NO3_uncert":0.15,"Cl_k298":5.8e-10,"Cl_uncert":0.1,"Cl_A":5.8e-10,"Cl_B":0,"Cl_t_low":283,"Cl_t_high":323}
{"cmpd_name":"3-carene","cmpd_mwt":136.23,"cmpd_formula":"C10H16","cmpd_type":"cyclic monoalkene","cmpd_smiles":"CC1=CCC2C(C1)C2(C)C","cmpd_inchi":"InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3","cmpd_inchikey":"BQOFWKZOCNGFEC-UHFFFAOYSA-N","OH_k298":8.3e-11,"OH_uncert":0.15,"OH_A":2.5e-11,"OH_B":-357,"OH_t_low":235,"OH_t_high":357,"O3_k298":4.3e-17,"O3_uncert":0.15,"NO3_k298":9e-12,"NO3_uncert":0.15,"Cl_k298":5.4e-10,"Cl_uncert":0.15,"Cl_A":5.4e-10,"Cl_B":0,"Cl_t_low":283,"Cl_t_high":323}
{"cmpd_name":"alpha-pinene","cmpd_mwt":136.23,"cmpd_formula":"C10H16","cmpd_type":"cyclic monoalkene","cmpd_smiles":"CC1=CCC2CC1C2(C)C","cmpd_inchi":"InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3","cmpd_inchikey":"GRWFGVWFFZKLTI-UHFFFAOYSA-N","OH_k298":5.3e-11,"OH_uncert":0.2,"OH_A":1.34e-11,"OH_B":-410,"OH_t_low":240,"OH_t_high":360,"O3_k298":9.6e-17,"O3_u_fac":1.4,"O3_A":8.22e-16,"O3_B":640,"O3_t_low":240,"O3_t_high":370,"NO3_k298":6.2e-12,"NO3_uncert":0.25,"NO3_A":1.2e-12,"NO3_B":-490,"NO3_t_low":260,"NO3_t_high":390,"Cl_k298":5e-10,"Cl_uncert":0.15,"Cl_A":5e-10,"Cl_B":0,"Cl_t_low":283,"Cl_t_high":323}
{"cmpd_name":"(E)-pinane","cmpd_mwt":138.25,"cmpd_formula":"C10H18","cmpd_type":"cyclic alkane","cmpd_smiles":"C[C@H]1CC[C@@H]2C[C@@H]1C2(C)C","cmpd_inchi":"InChI=1S/C10H18/c1-7-4-5-8-6-9(7)10(8,2)3/h7-9H,4-6H2,1-3H3/t7-,8+,9-/m0/s1","cmpd_inchikey":"XOKSLPVRUOBDEW-YIZRAAEISA-N","OH_k298":1.24e-11,"OH_uncert":0.25}
{"cmpd_name":"(E)-decalin","cmpd_mwt":138.25,"cmpd_formula":"C10H18","cmpd_type":"cyclic alkane","cmpd_smiles":"C1CC[C@@H]2[C@@H](C1)CCCC2","cmpd_inchi":"InChI=1S/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2/t9-,10-","cmpd_inchikey":"NNBZCPXTIHJBJL-MGCOHNPYSA-N","OH_k298":1.9e-11,"OH_uncert":0.25}
{"cmpd_name":"(Z)-decalin","cmpd_mwt":138.25,"cmpd_formula":"C10H18","cmpd_type":"cyclic alkane","cmpd_smiles":"C1CC[C@H]2[C@@H](C1)CCCC2","cmpd_inchi":"InChI=1S/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2/t9-,10+","cmpd_inchikey":"NNBZCPXTIHJBJL-AOOOYVTPSA-N","OH_k298":1.86e-11,"OH_uncert":0.25}
{"cmpd_name":"cyclodecene","cmpd_mwt":138.25,"cmpd_formula":"C10H18","cmpd_type":"cyclic monoalkene","cmpd_smiles":"C1CCCCC=CCCC1","cmpd_inchi":"InChI=1S/C10H18/c1-2-4-6-8-10-9-7-5-3-1/h1-2H,3-10H2","cmpd_inchikey":"UCIYGNATMHQYCT-UHFFFAOYSA-N","OH_k298":4.18e-11,"OH_uncert":0.1,"O3_k298":2.9e-17,"O3_uncert":0.31}
{"cmpd_name":"4-isopropyl-1-methyl-cyclohexene","cmpd_mwt":138.25,"cmpd_formula":"C10H18","cmpd_type":"cyclic monoalkene","cmpd_smiles":"CC1=CCC(CC1)C(C)C","cmpd_inchi":"InChI=1S/C10H18/c1-8(2)10-6-4-9(3)5-7-10/h4,8,10H,5-7H2,1-3H3","cmpd_inchikey":"FAMJUFMHYAFYNU-UHFFFAOYSA-N"}
{"cmpd_name":"3,7-dimethyl-1,6-octadiene","cmpd_mwt":138.25,"cmpd_formula":"C10H18","cmpd_type":"acyclic di-/polyalkene","cmpd_smiles":"C=CC(CCC=C(C)C)C","cmpd_inchi":"InChI=1S/C10H18/c1-5-10(4)8-6-7-9(2)3/h5,7,10H,1,6,8H2,2-4H3","cmpd_inchikey":"FUDNBFMOXDUIIE-UHFFFAOYSA-N","O3_k298":6.8e-16}
{"cmpd_name":"3,4-diethyl-2-hexene","cmpd_mwt":140.27,"cmpd_formula":"C10H20","cmpd_type":"acyclic internal monoalkene","cmpd_smiles":"CCC(=CC)C(CC)CC","cmpd_inchi":"InChI=1S/C10H20/c1-5-9(6-2)10(7-3)8-4/h5,10H,6-8H2,1-4H3","cmpd_inchikey":"WTCHQGKPTSGKHU-UHFFFAOYSA-N","O3_k298":4e-18,"O3_uncert":0.3}
{"cmpd_name":"(Z)-5-decene","cmpd_mwt":140.27,"cmpd_formula":"C10H20","cmpd_type":"acyclic internal monoalkene","cmpd_smiles":"CCCC/C=C\\CCCC","cmpd_inchi":"InChI=1S/C10H20/c1-3-5-7-9-10-8-6-4-2/h9-10H,3-8H2,1-2H3/b10-9-","cmpd_inchikey":"UURSXESKOOOTOV-KTKRTIGZSA-N","O3_k298":1.14e-16,"O3_uncert":0.3}
{"cmpd_name":"(E)-5-decene","cmpd_mwt":140.27,"cmpd_formula":"C10H20","cmpd_type":"acyclic internal monoalkene","cmpd_smiles":"CCCC/C=C/CCCC","cmpd_inchi":"InChI=1S/C10H20/c1-3-5-7-9-10-8-6-4-2/h9-10H,3-8H2,1-2H3/b10-9+","cmpd_inchikey":"UURSXESKOOOTOV-MDZDMXLPSA-N","O3_k298":1.3e-16,"O3_uncert":0.3}
{"cmpd_name":"n-butylcyclohexane","cmpd_mwt":140.27,"cmpd_formula":"C10H20","cmpd_type":"cyclic alkane","cmpd_smiles":"CCCCC1CCCCC1","cmpd_inchi":"InChI=1S/C10H20/c1-2-3-7-10-8-5-4-6-9-10/h10H,2-9H2,1H3","cmpd_inchikey":"GGBJHURWWWLEQH-UHFFFAOYSA-N","OH_k298":1.47e-11}
{"cmpd_name":"(E)-2-decene","cmpd_mwt":140.27,"cmpd_formula":"C10H20","cmpd_type":"acyclic internal monoalkene","cmpd_smiles":"CCCCCCC/C=C/C","cmpd_inchi":"InChI=1S/C10H20/c1-3-5-7-9-10-8-6-4-2/h3,5H,4,6-10H2,1-2H3/b5-3+","cmpd_inchikey":"YKNMBTZOEVIJCM-HWKANZROSA-N","OH_k298":7.8e-11}
{"cmpd_name":"2-methyl-1-nonene","cmpd_mwt":140.27,"cmpd_formula":"C10H20","cmpd_type":"terminal monoalkene","cmpd_smiles":"CCCCCCCC(=C)C","cmpd_inchi":"InChI=1S/C10H20/c1-4-5-6-7-8-9-10(2)3/h2,4-9H2,1,3H3","cmpd_inchikey":"YLZQHQUVNZVGOK-UHFFFAOYSA-N","OH_k298":7.28e-11,"NO3_k298":6.2e-13,"NO3_u_fac":1.5}
{"cmpd_name":"1-decene","cmpd_mwt":140.27,"cmpd_formula":"C10H20","cmpd_type":"terminal monoalkene","cmpd_smiles":"CCCCCCCCC=C","cmpd_inchi":"InChI=1S/C10H20/c1-3-5-7-9-10-8-6-4-2/h3H,1,4-10H2,2H3","cmpd_inchikey":"AFFLGGQVNFXPEV-UHFFFAOYSA-N","OH_k298":4.61e-11,"O3_k298":1.11e-17,"O3_uncert":0.1,"NO3_k298":2.6e-14,"NO3_u_fac":1.5}
{"cmpd_name":"n-decane","cmpd_mwt":142.28,"cmpd_formula":"C10H22","cmpd_type":"normal alkane","cmpd_smiles":"CCCCCCCCCC","cmpd_inchi":"InChI=1S/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3","cmpd_inchikey":"DIOQZVSQGTUSAI-UHFFFAOYSA-N","OH_k298":1.31e-11,"OH_uncert":0.25,"OH_A":2.53e-12,"OH_B":-494,"OH_n":2,"OH_t_low":240,"OH_t_high":1110,"NO3_k298":2.6e-16,"NO3_uncert":0.27,"Cl_k298":5.27e-10,"Cl_uncert":0.21}
{"cmpd_name":"camphor","cmpd_mwt":152.23,"cmpd_formula":"C10H16O","cmpd_type":"ketone","cmpd_smiles":"O=C1CC2C(C1(C)CC2)(C)C","cmpd_inchi":"InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3","cmpd_inchikey":"DSSYKIVIOFKYAU-UHFFFAOYSA-N","OH_k298":4.1e-12,"OH_uncert":0.4,"Cl_k298":1.59e-10,"Cl_uncert":0.1}
{"cmpd_name":"linalool","cmpd_mwt":154.25,"cmpd_formula":"C10H18O","cmpd_type":"unsaturated alcohol","cmpd_smiles":"C=CC(CCC=C(C)C)(O)C","cmpd_inchi":"InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3","cmpd_inchikey":"CDOSHBSSFJOMGT-UHFFFAOYSA-N","OH_k298":1.79e-10,"OH_uncert":0.25,"O3_k298":4.24e-16,"O3_uncert":0.24,"O3_A":1.6e-15,"O3_B":396,"O3_t_low":299,"O3_t_high":322,"NO3_k298":1.1e-11,"NO3_uncert":0.4}
{"cmpd_name":"geraniol","cmpd_mwt":154.25,"cmpd_formula":"C10H18O","cmpd_type":"unsaturated alcohol","cmpd_smiles":"OCC=C(CCC=C(C)C)C","cmpd_inchi":"InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3","cmpd_inchikey":"GLZPCOQZEFWAFX-UHFFFAOYSA-N","OH_k298":2.3e-10,"OH_u_fac":1.5,"O3_k298":9.3e-16,"O3_u_fac":1.5,"NO3_k298":1.6e-11,"NO3_uncert":0.4}
{"cmpd_name":"citronellal","cmpd_mwt":154.25,"cmpd_formula":"C10H18O","cmpd_type":"unsaturated aldehyde","cmpd_smiles":"O=CCC(CCC=C(C)C)C","cmpd_inchi":"InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3","cmpd_inchikey":"NEHNMFOYXAPHSD-UHFFFAOYSA-N","OH_k298":1.51e-10,"OH_uncert":0.3,"O3_k298":3.5e-16,"O3_uncert":0.29}
{"cmpd_name":"alpha-terpineol","cmpd_mwt":154.25,"cmpd_formula":"C10H18O","cmpd_type":"unsaturated alcohol","cmpd_smiles":"CC1=CCC(CC1)C(O)(C)C","cmpd_inchi":"InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3","cmpd_inchikey":"WUOACPNHFRMFPN-UHFFFAOYSA-N","OH_k298":1.9e-10,"OH_u_fac":1.5,"O3_k298":3e-16,"O3_uncert":0.5,"NO3_k298":1.6e-11,"NO3_uncert":0.4}
{"cmpd_name":"cineole","cmpd_mwt":154.25,"cmpd_formula":"C10H18O","cmpd_type":"ether","cmpd_smiles":"CC12CCC(CC1)C(O2)(C)C","cmpd_inchi":"InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3","cmpd_inchikey":"WEEGYLXZBRQIMU-UHFFFAOYSA-N","OH_k298":1.04e-11,"OH_uncert":0.35,"NO3_k298":1.7e-16,"NO3_uncert":0.35,"Cl_k298":2.18e-10,"Cl_uncert":0.15,"Cl_A":1.31e-10,"Cl_B":-151.6,"Cl_t_low":285,"Cl_t_high":313}
{"cmpd_name":"dihydromyrcenol","cmpd_mwt":156.27,"cmpd_formula":"C10H20O","cmpd_type":"unsaturated alcohol","cmpd_smiles":"C=CC(CCCC(O)(C)C)C","cmpd_inchi":"InChI=1S/C10H20O/c1-5-9(2)7-6-8-10(3,4)11/h5,9,11H,1,6-8H2,2-4H3","cmpd_inchikey":"XSNQECSCDATQEL-UHFFFAOYSA-N","OH_k298":3.8e-11,"OH_uncert":0.3,"NO3_k298":2.5e-14,"NO3_uncert":0.4}
{"cmpd_name":"citronellol","cmpd_mwt":156.27,"cmpd_formula":"C10H20O","cmpd_type":"unsaturated alcohol","cmpd_smiles":"OCCC(CCC=C(C)C)C","cmpd_inchi":"InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3","cmpd_inchikey":"QMVPMAAFGQKVCJ-UHFFFAOYSA-N","OH_k298":1.7e-10,"OH_u_fac":1.5,"O3_k298":2.4e-16,"O3_uncert":0.5,"NO3_k298":1.15e-11,"NO3_uncert":0.4}
{"cmpd_name":"2-decanone","cmpd_mwt":156.27,"cmpd_formula":"C10H20O","cmpd_type":"ketone","cmpd_smiles":"CCCCCCCCC(=O)C","cmpd_inchi":"InChI=1S/C10H20O/c1-3-4-5-6-7-8-9-10(2)11/h3-9H2,1-2H3","cmpd_inchikey":"ZAJNGDIORYACQU-UHFFFAOYSA-N","OH_k298":1.32e-11,"OH_uncert":0.4}
{"cmpd_name":"decanal","cmpd_mwt":156.27,"cmpd_formula":"C10H20O","cmpd_type":"aldehyde","cmpd_smiles":"CCCCCCCCCC=O","cmpd_inchi":"InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3","cmpd_inchikey":"KSMVZQYAVGTKIV-UHFFFAOYSA-N","NO3_k298":2.2e-14,"NO3_uncert":0.18}
{"cmpd_name":"1,4-naphthoquinone","cmpd_mwt":158.15,"cmpd_formula":"C10H6O2","cmpd_type":"mixed oxygenate","cmpd_smiles":"O=C1C=CC(=O)c2c1cccc2","cmpd_inchi":"InChI=1S/C10H6O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H","cmpd_inchikey":"FRASJONUBLZVQX-UHFFFAOYSA-N","OH_k298":2.9e-12,"OH_uncert":0.31}
{"cmpd_name":"di-n-pentyl ether","cmpd_mwt":158.28,"cmpd_formula":"C10H22O","cmpd_type":"ether","cmpd_smiles":"CCCCCOCCCCC","cmpd_inchi":"InChI=1S/C10H22O/c1-3-5-7-9-11-10-8-6-4-2/h3-10H2,1-2H3","cmpd_inchikey":"AOPDRZXCEAKHHW-UHFFFAOYSA-N","OH_k298":3.3e-11,"OH_uncert":0.15,"OH_A":7.8e-12,"OH_B":-429,"OH_t_low":263,"OH_t_high":373,"Cl_k298":5.3e-10,"Cl_uncert":0.15}
{"cmpd_name":"1,2-diacetylbenzene","cmpd_mwt":162.19,"cmpd_formula":"C10H10O2","cmpd_type":"aromatic ketone","cmpd_smiles":"CC(=O)c1ccccc1C(=O)C","cmpd_inchi":"InChI=1S/C10H10O2/c1-7(11)9-5-3-4-6-10(9)8(2)12/h3-6H,1-2H3","cmpd_inchikey":"LVQFKRXRTXCQCZ-UHFFFAOYSA-N","OH_k298":4e-12,"OH_u_fac":1.75}
{"cmpd_name":"pinonaldehyde","cmpd_mwt":168.23,"cmpd_formula":"C10H16O2","cmpd_type":"saturated mixed oxygenate","cmpd_smiles":"O=CCC1CC(C1(C)C)C(=O)C","cmpd_inchi":"InChI=1S/C10H16O2/c1-7(12)9-6-8(4-5-11)10(9,2)3/h5,8-9H,4,6H2,1-3H3","cmpd_inchikey":"GCHDWVBHKDJOKU-UHFFFAOYSA-N","OH_k298":3.9e-11,"OH_u_fac":1.4,"OH_A":5.2e-12,"OH_B":-600,"OH_t_low":290,"OH_t_high":380,"NO3_k298":2e-14,"NO3_u_fac":1.8,"Cl_k298":2.3e-10,"Cl_uncert":0.39}
{"cmpd_name":"caronaldehyde","cmpd_mwt":168.23,"cmpd_formula":"C10H16O2","cmpd_type":"saturated mixed oxygenate","cmpd_smiles":"O=CCC1C(C1(C)C)CC(=O)C","cmpd_inchi":"InChI=1S/C10H16O2/c1-7(12)6-9-8(4-5-11)10(9,2)3/h5,8-9H,4,6H2,1-3H3","cmpd_inchikey":"DINMJPWMECTCJA-UHFFFAOYSA-N","OH_k298":4.55e-11,"OH_uncert":0.15,"NO3_k298":2.5e-14,"NO3_uncert":0.4}
{"cmpd_name":"isopropenyl-6-oxo-heptanal","cmpd_mwt":168.23,"cmpd_formula":"C10H16O2","cmpd_type":"unsaturated non-aromatic oxygenate","cmpd_smiles":"O=CCC(C(=C)C)CCC(=O)C","cmpd_inchi":"InChI=1S/C10H16O2/c1-8(2)10(6-7-11)5-4-9(3)12/h7,10H,1,4-6H2,2-3H3","cmpd_inchikey":"OGCGCISRMFSLTC-UHFFFAOYSA-N","OH_k298":1.1e-10,"OH_uncert":0.4,"O3_k298":7.8e-18,"O3_uncert":0.29,"NO3_k298":2.6e-13,"NO3_uncert":0.38}
{"cmpd_name":"1-nitronaphthalene","cmpd_mwt":173.17,"cmpd_formula":"C10H7NO2","cmpd_type":"nitrophenol","cmpd_smiles":"[O-][N+](=O)c1cccc2c1cccc2","cmpd_inchi":"InChI=1S/C10H7NO2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H","cmpd_inchikey":"RJKGJBPXVHTNJL-UHFFFAOYSA-N","OH_k298":7.45e-12,"OH_uncert":0.46}
{"cmpd_name":"2-nitronaphthalene","cmpd_mwt":173.17,"cmpd_formula":"C10H7NO2","cmpd_type":"nitrophenol","cmpd_smiles":"[O-][N+](=O)c1ccc2c(c1)cccc2","cmpd_inchi":"InChI=1S/C10H7NO2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H","cmpd_inchikey":"ZJYJZEAJZXVAMF-UHFFFAOYSA-N","OH_k298":5.48e-12,"OH_uncert":0.2}
{"cmpd_name":"3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecanal","cmpd_mwt":462.1,"cmpd_formula":"C10H3OF17","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"O=CCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F","cmpd_inchi":"InChI=1S/C10H3F17O/c11-3(12,1-2-28)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h2H,1H2","cmpd_inchikey":"KDGIOTBLYAPNRR-UHFFFAOYSA-N","OH_k298":1.8e-12,"OH_u_fac":1.4,"Cl_k298":1.8e-11,"Cl_uncert":0.17}
{"cmpd_name":"3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-decanol","cmpd_mwt":464.12,"cmpd_formula":"C10H5OF17","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"OCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F","cmpd_inchi":"InChI=1S/C10H5F17O/c11-3(12,1-2-28)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h28H,1-2H2","cmpd_inchikey":"JJUBFBTUBACDHW-UHFFFAOYSA-N","OH_k298":8.3e-13,"OH_u_fac":1.4,"Cl_k298":1.73e-11,"Cl_uncert":0.2}
{"cmpd_name":"1-methylnaphthalene","cmpd_mwt":142.2,"cmpd_formula":"C11H10","cmpd_type":"polycyclic aromatic hydrocarbon","cmpd_smiles":"Cc1cccc2c1cccc2","cmpd_inchi":"InChI=1S/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3","cmpd_inchikey":"QPUYECUOLPXSFR-UHFFFAOYSA-N","OH_k298":4.7e-11,"OH_uncert":0.2,"Cl_k298":1.21e-10,"Cl_uncert":0.25}
{"cmpd_name":"2-methylnaphthalene","cmpd_mwt":142.2,"cmpd_formula":"C11H10","cmpd_type":"polycyclic aromatic hydrocarbon","cmpd_smiles":"Cc1ccc2c(c1)cccc2","cmpd_inchi":"InChI=1S/C11H10/c1-9-6-7-10-4-2-3-5-11(10)8-9/h2-8H,1H3","cmpd_inchikey":"QIMMUPPBPVKWKM-UHFFFAOYSA-N","OH_k298":5.05e-11,"OH_uncert":0.2,"Cl_k298":1.05e-10,"Cl_uncert":0.25}
{"cmpd_name":"pentamethylbenzene","cmpd_mwt":148.24,"cmpd_formula":"C11H16","cmpd_type":"alkylbenzene","cmpd_smiles":"Cc1cc(C)c(c(c1C)C)C","cmpd_inchi":"InChI=1S/C11H16/c1-7-6-8(2)10(4)11(5)9(7)3/h6H,1-5H3","cmpd_inchikey":"BEZDDPMMPIDMGJ-UHFFFAOYSA-N","OH_k298":1.07e-10,"OH_uncert":0.15,"OH_A":3.97e-12,"OH_B":-980,"OH_t_low":270,"OH_t_high":330}
{"cmpd_name":"4-tert-butyltoluene","cmpd_mwt":148.24,"cmpd_formula":"C11H16","cmpd_type":"alkylbenzene","cmpd_smiles":"Cc1ccc(cc1)C(C)(C)C","cmpd_inchi":"InChI=1S/C11H16/c1-9-5-7-10(8-6-9)11(2,3)4/h5-8H,1-4H3","cmpd_inchikey":"QCWXDVFBZVHKLV-UHFFFAOYSA-N","NO3_k298":2.7e-16,"NO3_u_fac":1.5}
{"cmpd_name":"2-methyl-1-decene","cmpd_mwt":154.29,"cmpd_formula":"C11H22","cmpd_type":"terminal monoalkene","cmpd_smiles":"CCCCCCCCC(=C)C","cmpd_inchi":"InChI=1S/C11H22/c1-4-5-6-7-8-9-10-11(2)3/h2,4-10H2,1,3H3","cmpd_inchikey":"HLMACKQLXSEXIY-UHFFFAOYSA-N","OH_k298":7.85e-11,"O3_k298":1.48e-17,"O3_uncert":0.1}
{"cmpd_name":"1-undecene","cmpd_mwt":154.29,"cmpd_formula":"C11H22","cmpd_type":"terminal monoalkene","cmpd_smiles":"CCCCCCCCCC=C","cmpd_inchi":"InChI=1S/C11H22/c1-3-5-7-9-11-10-8-6-4-2/h3H,1,4-11H2,2H3","cmpd_inchikey":"DCTOHCCUXLBQMS-UHFFFAOYSA-N","OH_k298":4.79e-11,"O3_k298":1.03e-17,"O3_uncert":0.29}
{"cmpd_name":"n-undecane","cmpd_mwt":156.31,"cmpd_formula":"C11H24","cmpd_type":"normal alkane","cmpd_smiles":"CCCCCCCCCCC","cmpd_inchi":"InChI=1S/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H3","cmpd_inchikey":"RSJKGSCJYJTIGS-UHFFFAOYSA-N","OH_k298":1.19e-11,"OH_uncert":0.2,"Cl_k298":5.47e-10,"Cl_uncert":0.15}
{"cmpd_name":"2-methyl-1-nitronaphthalene","cmpd_mwt":187.19,"cmpd_formula":"C11H9NO2","cmpd_type":"nitrophenol","cmpd_smiles":"[O-][N+](=O)c1c(C)ccc2c1cccc2","cmpd_inchi":"InChI=1S/C11H9NO2/c1-8-6-7-9-4-2-3-5-10(9)11(8)12(13)14/h2-7H,1H3","cmpd_inchikey":"IZNWACYOILBFEG-UHFFFAOYSA-N","NO3_k298":1.13e-14,"NO3_uncert":0.5}
{"cmpd_name":"acenaphthylene","cmpd_mwt":152.19,"cmpd_formula":"C12H8","cmpd_type":"aromatic hydrocarbon with extra double or triple bonds","cmpd_smiles":"c1cc2cccc3c2c(c1)C=C3","cmpd_inchi":"InChI=1S/C12H8/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-8H","cmpd_inchikey":"HXGDTGSAIMULJN-UHFFFAOYSA-N","OH_k298":1.09e-10,"OH_uncert":0.3,"O3_k298":3.99e-16,"O3_uncert":0.1,"NO3_k298":4.42e-12,"NO3_uncert":0.3,"Cl_k298":4.69e-10,"Cl_uncert":0.17}
{"cmpd_name":"biphenyl","cmpd_mwt":154.21,"cmpd_formula":"C12H10","cmpd_type":"polycyclic aromatic hydrocarbon","cmpd_smiles":"c1ccc(cc1)c1ccccc1","cmpd_inchi":"InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H","cmpd_inchikey":"ZUOUZKKEUPVFJK-UHFFFAOYSA-N","OH_k298":7.48e-12,"OH_uncert":0.15,"OH_A":6.99e-12,"OH_B":-20,"OH_t_low":324,"OH_t_high":356}
{"cmpd_name":"acenaphthene","cmpd_mwt":154.21,"cmpd_formula":"C12H10","cmpd_type":"polycyclic aromatic hydrocarbon","cmpd_smiles":"c1cc2cccc3c2c(c1)CC3","cmpd_inchi":"InChI=1S/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2","cmpd_inchikey":"CWRYPZZKDGJXCA-UHFFFAOYSA-N","OH_k298":8e-11,"OH_uncert":0.5,"NO3_k298":4.16e-13,"NO3_uncert":0.3,"Cl_k298":3.01e-10,"Cl_uncert":0.27}
{"cmpd_name":"2,3-dimethylnaphthalene","cmpd_mwt":156.22,"cmpd_formula":"C12H12","cmpd_type":"polycyclic aromatic hydrocarbon","cmpd_smiles":"Cc1cc2ccccc2cc1C","cmpd_inchi":"InChI=1S/C12H12/c1-9-7-11-5-3-4-6-12(11)8-10(9)2/h3-8H,1-2H3","cmpd_inchikey":"WWGUMAYGTYQSGA-UHFFFAOYSA-N","OH_k298":6.8e-11,"OH_uncert":0.2,"Cl_k298":2.93e-10,"Cl_uncert":0.25}
{"cmpd_name":"1,2,3,4,5,6-hexamethylbenzene","cmpd_mwt":162.27,"cmpd_formula":"C12H18","cmpd_type":"alkylbenzene","cmpd_smiles":"Cc1c(C)c(C)c(c(c1C)C)C","cmpd_inchi":"InChI=1S/C12H18/c1-7-8(2)10(4)12(6)11(5)9(7)3/h1-6H3","cmpd_inchikey":"YUWFEBAXEOLKSG-UHFFFAOYSA-N","OH_k298":1.41e-10,"OH_uncert":0.15,"OH_A":2.07e-11,"OH_B":-570,"OH_t_low":270,"OH_t_high":330}
{"cmpd_name":"dibenzofuran","cmpd_mwt":168.19,"cmpd_formula":"C12H8O","cmpd_type":"aromatic ether","cmpd_smiles":"c1ccc2c(c1)oc1c2cccc1","cmpd_inchi":"InChI=1S/C12H8O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H","cmpd_inchikey":"TXCDCPKCNAJMEE-UHFFFAOYSA-N","OH_k298":3.44e-12,"OH_A":2.2e-11,"OH_B":553,"OH_t_low":345,"OH_t_high":386}
{"cmpd_name":"2-methyl-1-undecene","cmpd_mwt":168.32,"cmpd_formula":"C12H24","cmpd_type":"terminal monoalkene","cmpd_smiles":"CCCCCCCCCC(=C)C","cmpd_inchi":"InChI=1S/C12H24/c1-4-5-6-7-8-9-10-11-12(2)3/h2,4-11H2,1,3H3","cmpd_inchikey":"SJVKHZYVCVKEGM-UHFFFAOYSA-N","OH_k298":7.85e-11,"O3_k298":1.46e-17,"O3_uncert":0.1,"NO3_k298":6.2e-13,"NO3_u_fac":1.5}
{"cmpd_name":"1-dodecene","cmpd_mwt":168.32,"cmpd_formula":"C12H24","cmpd_type":"terminal monoalkene","cmpd_smiles":"CCCCCCCCCCC=C","cmpd_inchi":"InChI=1S/C12H24/c1-3-5-7-9-11-12-10-8-6-4-2/h3H,1,4-12H2,2H3","cmpd_inchikey":"CRSBERNSMYQZNG-UHFFFAOYSA-N","OH_k298":5.03e-11,"O3_k298":1.03e-17,"O3_uncert":0.29,"NO3_k298":2.8e-14,"NO3_u_fac":1.5}
{"cmpd_name":"diphenyl ether","cmpd_mwt":170.21,"cmpd_formula":"C12H10O","cmpd_type":"aromatic ether","cmpd_smiles":"c1ccc(cc1)Oc1ccccc1","cmpd_inchi":"InChI=1S/C12H10O/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H","cmpd_inchikey":"USIUVYZYUHIAEV-UHFFFAOYSA-N","OH_k298":9.6e-12,"OH_uncert":0.27}
{"cmpd_name":"n-dodecane","cmpd_mwt":170.33,"cmpd_formula":"C12H26","cmpd_type":"normal alkane","cmpd_smiles":"CCCCCCCCCCCC","cmpd_inchi":"InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3","cmpd_inchikey":"SNRUBQQJIBEYMU-UHFFFAOYSA-N","OH_k298":1.31e-11,"OH_uncert":0.2,"Cl_k298":5.12e-10,"Cl_uncert":0.15}
{"cmpd_name":"dibenzo-p-dioxin","cmpd_mwt":184.19,"cmpd_formula":"C12H8O2","cmpd_type":"aromatic ether","cmpd_smiles":"c1ccc2c(c1)Oc1c(O2)cccc1","cmpd_inchi":"InChI=1S/C12H8O2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H","cmpd_inchikey":"NFBOHOGPQUYFRF-UHFFFAOYSA-N","OH_k298":4.5e-11,"OH_u_fac":1.5,"OH_A":1.7e-12,"OH_B":-979,"OH_t_low":345,"OH_t_high":385}
{"cmpd_name":"bornyl acetate","cmpd_mwt":196.29,"cmpd_formula":"C12H20O2","cmpd_type":"ester","cmpd_smiles":"CC(=O)OC1CC2C(C1(C)CC2)(C)C","cmpd_inchi":"InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3","cmpd_inchikey":"KGEKLUUHTZCSIP-UHFFFAOYSA-N","OH_k298":1.25e-11,"OH_uncert":0.3}
{"cmpd_name":"1-chlorodibenzo-p-dioxin","cmpd_mwt":218.64,"cmpd_formula":"C12H7O2Cl","cmpd_type":"aromatic halogen-containing oxygenate (halogens separated)","cmpd_smiles":"Clc1cccc2c1Oc1ccccc1O2","cmpd_inchi":"InChI=1S/C12H7ClO2/c13-8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-7H","cmpd_inchikey":"VGGGRWRBGXENKI-UHFFFAOYSA-N","OH_k298":4.7e-12,"OH_uncert":0.34}
{"cmpd_name":"2-chlorodibenzo-p-dioxin","cmpd_mwt":218.64,"cmpd_formula":"C12H7O2Cl","cmpd_type":"aromatic halogen-containing oxygenate (halogens separated)","cmpd_smiles":"Clc1ccc2c(c1)Oc1c(O2)cccc1","cmpd_inchi":"InChI=1S/C12H7ClO2/c13-8-5-6-11-12(7-8)15-10-4-2-1-3-9(10)14-11/h1-7H","cmpd_inchikey":"GIUGGRUEPHPVNR-UHFFFAOYSA-N"}
{"cmpd_name":"1-bromo-2-phenoxybenzene","cmpd_mwt":249.1,"cmpd_formula":"C12H9OBr","cmpd_type":"aromatic halogen-containing oxygenate (halogens separated)","cmpd_smiles":"Brc1ccccc1Oc1ccccc1","cmpd_inchi":"InChI=1S/C12H9BrO/c13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9H","cmpd_inchikey":"RRWFUWRLNIZICP-UHFFFAOYSA-N"}
{"cmpd_name":"1-bromo-4-phenoxybenzene","cmpd_mwt":249.1,"cmpd_formula":"C12H9OBr","cmpd_type":"aromatic halogen-containing oxygenate (halogens separated)","cmpd_smiles":"Brc1ccc(cc1)Oc1ccccc1","cmpd_inchi":"InChI=1S/C12H9BrO/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9H","cmpd_inchikey":"JDUYPUMQALQRCN-UHFFFAOYSA-N"}
{"cmpd_name":"1-bromo-3-phenoxybenzene","cmpd_mwt":249.1,"cmpd_formula":"C12H9OBr","cmpd_type":"aromatic halogen-containing oxygenate (halogens separated)","cmpd_smiles":"Brc1cccc(c1)Oc1ccccc1","cmpd_inchi":"InChI=1S/C12H9BrO/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-9H","cmpd_inchikey":"AHDAKFFMKLQPTD-UHFFFAOYSA-N"}
{"cmpd_name":"2,8-dichlorodibenzo-p-dioxin","cmpd_mwt":253.08,"cmpd_formula":"C12H6O2Cl2","cmpd_type":"aromatic halogen-containing oxygenate (halogens separated)","cmpd_smiles":"Clc1ccc2c(c1)Oc1c(O2)ccc(c1)Cl","cmpd_inchi":"InChI=1S/C12H6Cl2O2/c13-7-1-3-9-11(5-7)16-12-6-8(14)2-4-10(12)15-9/h1-6H","cmpd_inchikey":"WMWJCKBJUQDYLM-UHFFFAOYSA-N"}
{"cmpd_name":"2,7-dichlorodibenzo-p-dioxin","cmpd_mwt":253.08,"cmpd_formula":"C12H6O2Cl2","cmpd_type":"aromatic halogen-containing oxygenate (halogens separated)","cmpd_smiles":"Clc1ccc2c(c1)Oc1c(O2)cc(cc1)Cl","cmpd_inchi":"InChI=1S/C12H6Cl2O2/c13-7-1-3-9-11(5-7)16-10-4-2-8(14)6-12(10)15-9/h1-6H","cmpd_inchikey":"NBFMTHWVRBOVPE-UHFFFAOYSA-N","OH_k298":4.41e-12,"OH_A":6.6e-11,"OH_B":806,"OH_t_low":355,"OH_t_high":395}
{"cmpd_name":"2,3-dichlorodibenzo-p-dioxin","cmpd_mwt":253.08,"cmpd_formula":"C12H6O2Cl2","cmpd_type":"aromatic halogen-containing oxygenate (halogens separated)","cmpd_smiles":"Clc1cc2Oc3ccccc3Oc2cc1Cl","cmpd_inchi":"InChI=1S/C12H6Cl2O2/c13-7-5-11-12(6-8(7)14)16-10-4-2-1-3-9(10)15-11/h1-6H","cmpd_inchikey":"YCIYTXRUZSDMRZ-UHFFFAOYSA-N"}
{"cmpd_name":"1,2,3,4-tetrachlorodibenzo-p-dioxin","cmpd_mwt":321.97,"cmpd_formula":"C12H4O2Cl4","cmpd_type":"aromatic halogen-containing oxygenate (halogens separated)","cmpd_smiles":"Clc1c2Oc3ccccc3Oc2c(c(c1Cl)Cl)Cl","cmpd_inchi":"InChI=1S/C12H4Cl4O2/c13-7-8(14)10(16)12-11(9(7)15)17-5-3-1-2-4-6(5)18-12/h1-4H","cmpd_inchikey":"DJHHDLMTUOLVHY-UHFFFAOYSA-N"}
{"cmpd_name":"2,2’-dibromodiphenyl ether","cmpd_mwt":328,"cmpd_formula":"C12H8OBr2","cmpd_type":"aromatic halogen-containing oxygenate (halogens separated)","cmpd_smiles":"Brc1ccccc1Oc1ccccc1Br","cmpd_inchi":"InChI=1S/C12H8Br2O/c13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)14/h1-8H","cmpd_inchikey":"JMSKYMHFNWGUJG-UHFFFAOYSA-N"}
{"cmpd_name":"2,4-dibromodiphenyl ether","cmpd_mwt":328,"cmpd_formula":"C12H8OBr2","cmpd_type":"aromatic halogen-containing oxygenate (halogens separated)","cmpd_smiles":"Brc1ccc(c(c1)Br)Oc1ccccc1","cmpd_inchi":"InChI=1S/C12H8Br2O/c13-9-6-7-12(11(14)8-9)15-10-4-2-1-3-5-10/h1-8H","cmpd_inchikey":"JMCIHKKTRDLVCO-UHFFFAOYSA-N"}
{"cmpd_name":"3,3’-dibromodiphenyl ether","cmpd_mwt":328,"cmpd_formula":"C12H8OBr2","cmpd_type":"aromatic halogen-containing oxygenate (halogens separated)","cmpd_smiles":"Brc1cccc(c1)Oc1cccc(c1)Br","cmpd_inchi":"InChI=1S/C12H8Br2O/c13-9-3-1-5-11(7-9)15-12-6-2-4-10(14)8-12/h1-8H","cmpd_inchikey":"ALSVFJIXSNRBLE-UHFFFAOYSA-N"}
{"cmpd_name":"4,4’-dibromodiphenyl ether","cmpd_mwt":328,"cmpd_formula":"C12H8OBr2","cmpd_type":"aromatic halogen-containing oxygenate (halogens separated)","cmpd_smiles":"Brc1ccc(cc1)Oc1ccc(cc1)Br","cmpd_inchi":"InChI=1S/C12H8Br2O/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H","cmpd_inchikey":"YAWIAFUBXXPJMQ-UHFFFAOYSA-N"}
{"cmpd_name":"1,2,3,4,6,7,8,9-octachlorodibenzo-p-dioxin","cmpd_mwt":459.75,"cmpd_formula":"C12O2Cl8","cmpd_type":"aromatic halogen-containing oxygenate (halogens separated)","cmpd_smiles":"Clc1c2Oc3c(Oc2c(c(c1Cl)Cl)Cl)c(Cl)c(c(c3Cl)Cl)Cl","cmpd_inchi":"InChI=1S/C12Cl8O2/c13-1-2(14)6(18)10-9(5(1)17)21-11-7(19)3(15)4(16)8(20)12(11)22-10","cmpd_inchikey":"FOIBFBMSLDGNHL-UHFFFAOYSA-N"}
{"cmpd_name":"2-ethoxy-3,3,4,4,5-pentafluoro-2,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxolane","cmpd_mwt":542.14,"cmpd_formula":"C12H5O2F19","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"CCOC1(OC(C(C1(F)F)(F)F)(F)C(C(F)(F)F)(C(F)(F)F)F)C(C(F)(F)F)(C(F)(F)F)F","cmpd_inchi":"InChI=1S/C12H5F19O2/c1-2-32-8(4(14,11(26,27)28)12(29,30)31)6(17,18)5(15,16)7(19,33-8)3(13,9(20,21)22)10(23,24)25/h2H2,1H3","cmpd_inchikey":"HJKBEHRDVJDQLU-UHFFFAOYSA-N","OH_k298":5.5e-14,"OH_uncert":0.31,"Cl_k298":2.7e-12,"Cl_uncert":0.33}
{"cmpd_name":"fluorene","cmpd_mwt":166.22,"cmpd_formula":"C13H10","cmpd_type":"polycyclic aromatic hydrocarbon","cmpd_smiles":"c1ccc2c(c1)Cc1c2cccc1","cmpd_inchi":"InChI=1S/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2","cmpd_inchikey":"NIHNNTQXNPWCJQ-UHFFFAOYSA-N","OH_k298":1.31e-11,"OH_A":2.3e-11,"OH_B":168,"OH_t_low":326,"OH_t_high":366,"NO3_k298":4e-14,"NO3_u_fac":2}
{"cmpd_name":"2-methyl-1-dodecene","cmpd_mwt":182.35,"cmpd_formula":"C13H26","cmpd_type":"terminal monoalkene","cmpd_smiles":"CCCCCCCCCCC(=C)C","cmpd_inchi":"InChI=1S/C13H26/c1-4-5-6-7-8-9-10-11-12-13(2)3/h2,4-12H2,1,3H3","cmpd_inchikey":"PWRBDKMPAZFCSV-UHFFFAOYSA-N","OH_k298":7.96e-11}
{"cmpd_name":"1-tridecene","cmpd_mwt":182.35,"cmpd_formula":"C13H26","cmpd_type":"terminal monoalkene","cmpd_smiles":"CCCCCCCCCCCC=C","cmpd_inchi":"InChI=1S/C13H26/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3H,1,4-13H2,2H3","cmpd_inchikey":"VQOXUMQBYILCKR-UHFFFAOYSA-N","OH_k298":5.09e-11,"O3_k298":9.6e-18,"O3_uncert":0.31}
{"cmpd_name":"n-tridecane","cmpd_mwt":184.36,"cmpd_formula":"C13H28","cmpd_type":"normal alkane","cmpd_smiles":"CCCCCCCCCCCCC","cmpd_inchi":"InChI=1S/C13H28/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-13H2,1-2H3","cmpd_inchikey":"IIYFAKIEWZDVMP-UHFFFAOYSA-N","OH_k298":1.51e-11,"OH_uncert":0.2,"Cl_k298":5.3e-10,"Cl_uncert":0.15}
{"cmpd_name":"beta-ionone","cmpd_mwt":192.3,"cmpd_formula":"C13H20O","cmpd_type":"unsaturated ketone","cmpd_smiles":"CC(=O)/C=C/C1=C(C)CCCC1(C)C","cmpd_inchi":"InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+","cmpd_inchikey":"PSQYTAPXSHCGMF-BQYQJAHWSA-N","OH_k298":1.21e-10,"OH_uncert":0.3,"O3_k298":2.2e-17,"O3_uncert":0.32,"NO3_k298":9.4e-12,"NO3_uncert":0.5}
{"cmpd_name":"anthracene","cmpd_mwt":178.23,"cmpd_formula":"C14H10","cmpd_type":"polycyclic aromatic hydrocarbon","cmpd_smiles":"c1ccc2c(c1)cc1c(c2)cccc1","cmpd_inchi":"InChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H","cmpd_inchikey":"MWPLVEDNUUSJAV-UHFFFAOYSA-N","OH_k298":1.17e-10,"OH_uncert":0.3,"OH_A":1.92e-10,"OH_B":151,"OH_n":-2.02,"OH_t_low":235,"OH_t_high":673}
{"cmpd_name":"phenanthrene","cmpd_mwt":178.23,"cmpd_formula":"C14H10","cmpd_type":"polycyclic aromatic hydrocarbon","cmpd_smiles":"c1ccc2c(c1)c1ccccc1cc2","cmpd_inchi":"InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H","cmpd_inchikey":"YNPNZTXNASCQKK-UHFFFAOYSA-N","OH_k298":2.4e-11,"OH_uncert":0.5,"NO3_k298":1.3e-13,"NO3_u_fac":2}
{"cmpd_name":"9,10-dihydroanthracene","cmpd_mwt":180.25,"cmpd_formula":"C14H12","cmpd_type":"polycyclic aromatic hydrocarbon","cmpd_smiles":"c1ccc2c(c1)Cc1c(C2)cccc1","cmpd_inchi":"InChI=1S/C14H12/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-8H,9-10H2","cmpd_inchikey":"WPDAVTSOEQEGMS-UHFFFAOYSA-N","OH_k298":2.12e-11,"OH_uncert":0.3,"NO3_k298":1.2e-12,"NO3_uncert":0.5}
{"cmpd_name":"(E)-7-tetradecene","cmpd_mwt":196.37,"cmpd_formula":"C14H28","cmpd_type":"acyclic internal monoalkene","cmpd_smiles":"CCCCCC/C=C/CCCCCC","cmpd_inchi":"InChI=1S/C14H28/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h13-14H,3-12H2,1-2H3/b14-13+","cmpd_inchikey":"UBDIXSAEHLOROW-BUHFOSPRSA-N","OH_k298":7.47e-11}
{"cmpd_name":"2-methyl-1-tridecene","cmpd_mwt":196.37,"cmpd_formula":"C14H28","cmpd_type":"terminal monoalkene","cmpd_smiles":"CCCCCCCCCCCC(=C)C","cmpd_inchi":"InChI=1S/C14H28/c1-4-5-6-7-8-9-10-11-12-13-14(2)3/h2,4-13H2,1,3H3","cmpd_inchikey":"VNBHQOHLCULRDN-UHFFFAOYSA-N","OH_k298":8.38e-11,"O3_k298":2.85e-17,"O3_uncert":0.14,"NO3_k298":6.1e-13,"NO3_u_fac":1.5}
{"cmpd_name":"1-tetradecene","cmpd_mwt":196.37,"cmpd_formula":"C14H28","cmpd_type":"terminal monoalkene","cmpd_smiles":"CCCCCCCCCCCCC=C","cmpd_inchi":"InChI=1S/C14H28/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3H,1,4-14H2,2H3","cmpd_inchikey":"HFDVRLIODXPAHB-UHFFFAOYSA-N","OH_k298":4.96e-11,"O3_k298":9.7e-18,"O3_uncert":0.31,"NO3_k298":2.8e-14,"NO3_u_fac":1.5}
{"cmpd_name":"n-tetradecane","cmpd_mwt":198.39,"cmpd_formula":"C14H30","cmpd_type":"normal alkane","cmpd_smiles":"CCCCCCCCCCCCCC","cmpd_inchi":"InChI=1S/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3","cmpd_inchikey":"BGHCVCJVXZWKCC-UHFFFAOYSA-N","OH_k298":1.67e-11,"OH_uncert":0.2,"Cl_k298":5.68e-10,"Cl_uncert":0.15}
{"cmpd_name":"alloisolongifolene","cmpd_mwt":204.35,"cmpd_formula":"C15H24","cmpd_type":"cyclic monoalkene","cmpd_smiles":"CC(=C)[C@]12CCC[C@]3([C@@H]2CC[C@]3(C1)C)C","cmpd_inchi":"InChI=1S/C15H24/c1-11(2)15-8-5-7-14(4)12(15)6-9-13(14,3)10-15/h12H,1,5-10H2,2-4H3/t12-,13-,14-,15-/m0/s1","cmpd_inchikey":"MTBNHGFRLZSOTC-AJNGGQMLSA-N","NO3_k298":1.4e-12,"NO3_u_fac":1.8}
{"cmpd_name":"alpha-farnesene","cmpd_mwt":204.35,"cmpd_formula":"C15H24","cmpd_type":"acyclic di-/polyalkene","cmpd_smiles":"C=CC(=CCC=C(CCC=C(C)C)C)C","cmpd_inchi":"InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3","cmpd_inchikey":"CXENHBSYCFFKJS-UHFFFAOYSA-N","OH_k298":2.2e-10,"OH_u_fac":2,"O3_k298":5.9e-16,"O3_u_fac":2,"O3_A":3.5e-12,"O3_B":2590,"O3_t_low":290,"O3_t_high":320}
{"cmpd_name":"beta-farnesene","cmpd_mwt":204.35,"cmpd_formula":"C15H24","cmpd_type":"acyclic di-/polyalkene","cmpd_smiles":"C=CC(=C)CCC=C(CCC=C(C)C)C","cmpd_inchi":"InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,1,4,7-8,10-11H2,2-3,5H3","cmpd_inchikey":"JSNRRGGBADWTMC-UHFFFAOYSA-N","OH_k298":2.3e-10,"OH_uncert":0.25,"OH_A":2.3e-10,"OH_B":0,"OH_t_low":313,"OH_t_high":423,"O3_k298":5.6e-16,"O3_u_fac":1.8,"O3_A":1.5e-12,"O3_B":2350,"O3_t_low":290,"O3_t_high":320}
{"cmpd_name":"alpha-copaene","cmpd_mwt":204.35,"cmpd_formula":"C15H24","cmpd_type":"cyclic monoalkene","cmpd_smiles":"CC(C1CCC2(C3C1C2C(=CC3)C)C)C","cmpd_inchi":"InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3","cmpd_inchikey":"VLXDPFLIRFYIME-UHFFFAOYSA-N","OH_k298":9e-11,"OH_uncert":0.3,"O3_k298":1.5e-16,"O3_u_fac":2,"NO3_k298":1.6e-11,"NO3_u_fac":1.8}
{"cmpd_name":"isolongifolene","cmpd_mwt":204.35,"cmpd_formula":"C15H24","cmpd_type":"cyclic monoalkene","cmpd_smiles":"CC1(C)C2CCC3(C1=CCCC3(C)C)C2","cmpd_inchi":"InChI=1S/C15H24/c1-13(2)8-5-6-12-14(3,4)11-7-9-15(12,13)10-11/h6,11H,5,7-10H2,1-4H3","cmpd_inchikey":"CQUAYTJDLQBXCQ-UHFFFAOYSA-N","O3_k298":1e-17,"O3_u_fac":2,"NO3_k298":3.9e-12,"NO3_u_fac":1.8}
{"cmpd_name":"longifolene","cmpd_mwt":204.35,"cmpd_formula":"C15H24","cmpd_type":"cyclic monoalkene","cmpd_smiles":"C=C1C2CCC3C1(C)CCCC(C23)(C)C","cmpd_inchi":"InChI=1S/C15H24/c1-10-11-6-7-12-13(11)14(2,3)8-5-9-15(10,12)4/h11-13H,1,5-9H2,2-4H3","cmpd_inchikey":"PDSNLYSELAIEBU-UHFFFAOYSA-N","OH_k298":4.7e-11,"OH_u_fac":1.4,"NO3_k298":6.8e-13,"NO3_u_fac":1.8}
{"cmpd_name":"alpha-humulene","cmpd_mwt":204.35,"cmpd_formula":"C15H24","cmpd_type":"cyclic di-/polyalkene","cmpd_smiles":"CC1=CCC(C)(C)C=CCC(=CCC1)C","cmpd_inchi":"InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-7,10-11H,5,8-9,12H2,1-4H3","cmpd_inchikey":"FAMPSKZZVDUYOS-UHFFFAOYSA-N","OH_k298":2.9e-10,"OH_uncert":0.26,"O3_k298":1.2e-14,"O3_u_fac":1.4,"NO3_k298":3.5e-11,"NO3_u_fac":1.8}
{"cmpd_name":"alpha-neoclovene","cmpd_mwt":204.35,"cmpd_formula":"C15H24","cmpd_type":"cyclic monoalkene","cmpd_smiles":"CC1=CCC[C@@]2(C31CC[C@H]2C(C3)(C)C)C","cmpd_inchi":"InChI=1S/C15H24/c1-11-6-5-8-14(4)12-7-9-15(11,14)10-13(12,2)3/h6,12H,5,7-10H2,1-4H3/t12-,14-,15?/m0/s1","cmpd_inchikey":"ZCJQJJWNFDNQGZ-XRJCJLGXSA-N","NO3_k298":8.25e-12,"NO3_u_fac":1.8}
{"cmpd_name":"beta-caryophyllene","cmpd_mwt":204.35,"cmpd_formula":"C15H24","cmpd_type":"cyclic di-/polyalkene","cmpd_smiles":"CC1=CCCC(=C)C2C(CC1)C(C2)(C)C","cmpd_inchi":"InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3","cmpd_inchikey":"NPNUFJAVOOONJE-UHFFFAOYSA-N","OH_k298":2e-10,"OH_u_fac":1.4,"O3_k298":1.2e-14,"O3_u_fac":1.4,"NO3_k298":1.9e-11,"NO3_u_fac":1.8}
{"cmpd_name":"valencene","cmpd_mwt":204.35,"cmpd_formula":"C15H24","cmpd_type":"cyclic di-/polyalkene","cmpd_smiles":"CC(=C)C1CCC2=CCCC(C2(C1)C)C","cmpd_inchi":"InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3","cmpd_inchikey":"QEBNYNLSCGVZOH-UHFFFAOYSA-N","O3_k298":3.5e-17,"O3_u_fac":2,"NO3_k298":7.9e-12,"NO3_u_fac":1.8}
{"cmpd_name":"alpha-cedrene","cmpd_mwt":204.35,"cmpd_formula":"C15H24","cmpd_type":"cyclic monoalkene","cmpd_smiles":"CC1=CCC23CC1C(C)(C)C2CCC3C","cmpd_inchi":"InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7,11-13H,5-6,8-9H2,1-4H3","cmpd_inchikey":"IRAQOCYXUMOFCW-UHFFFAOYSA-N","OH_k298":6.7e-11,"OH_uncert":0.26,"O3_k298":2.8e-17,"O3_uncert":0.3,"NO3_k298":8.2e-12,"NO3_u_fac":1.8}
{"cmpd_name":"n-pentadecane","cmpd_mwt":212.41,"cmpd_formula":"C15H32","cmpd_type":"normal alkane","cmpd_smiles":"CCCCCCCCCCCCCCC","cmpd_inchi":"InChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3","cmpd_inchikey":"YCOZIPAWZNQLMR-UHFFFAOYSA-N","OH_k298":1.92e-11,"OH_uncert":0.2}
{"cmpd_name":"fluoranthene","cmpd_mwt":202.25,"cmpd_formula":"C16H10","cmpd_type":"polycyclic aromatic hydrocarbon","cmpd_smiles":"c1ccc2c(c1)c1cccc3c1c2ccc3","cmpd_inchi":"InChI=1S/C16H10/c1-2-8-13-12(7-1)14-9-3-5-11-6-4-10-15(13)16(11)14/h1-10H","cmpd_inchikey":"GVEPBJHOBDJJJI-UHFFFAOYSA-N","OH_k298":1.43e-11,"OH_uncert":0.25,"OH_A":2.73e-10,"OH_B":878,"OH_t_low":270,"OH_t_high":330}
{"cmpd_name":"n-hexadecane","cmpd_mwt":226.44,"cmpd_formula":"C16H34","cmpd_type":"normal alkane","cmpd_smiles":"CCCCCCCCCCCCCCCC","cmpd_inchi":"InChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","cmpd_inchikey":"DCAYPVUWAIABOU-UHFFFAOYSA-N","OH_k298":2.16e-11,"OH_uncert":0.2}
{"cmpd_name":"boisvelone","cmpd_mwt":234.38,"cmpd_formula":"C16H26O","cmpd_type":"unsaturated ketone","cmpd_smiles":"CC(=O)C1(C)CC2=C(CC1C)CCCC2(C)C","cmpd_inchi":"InChI=1S/C16H26O/c1-11-9-13-7-6-8-15(3,4)14(13)10-16(11,5)12(2)17/h11H,6-10H2,1-5H3","cmpd_inchikey":"FVUGZKDGWGKCFE-UHFFFAOYSA-N","OH_k298":9.9e-11,"OH_uncert":0.4,"O3_k298":2.31e-18,"O3_uncert":0.3,"NO3_k298":1.7e-11,"NO3_uncert":0.4}
{"cmpd_name":"acetyl cedrene","cmpd_mwt":246.39,"cmpd_formula":"C17H26O","cmpd_type":"unsaturated ketone","cmpd_smiles":"CC(=O)/C=C\\1/CC[C@@H]2[C@]31CC[C@H]([C@@H](C3)C2(C)C)C","cmpd_inchi":"InChI=1S/C17H26O/c1-11-7-8-17-10-14(11)16(3,4)15(17)6-5-13(17)9-12(2)18/h9,11,14-15H,5-8,10H2,1-4H3/b13-9-/t11-,14-,15+,17-/m1/s1","cmpd_inchikey":"WXETUDXXEZHSCS-MAVITOTKSA-N","OH_k298":7.7e-11,"OH_uncert":0.4,"NO3_k298":4.2e-15,"NO3_uncert":0.4}
{"cmpd_name":"acetylcedrene","cmpd_mwt":246.39,"cmpd_formula":"C17H26O","cmpd_type":"unsaturated ketone","cmpd_smiles":"CC(=O)C1=C(C)C2CC3(C1)C(C)CCC3C2(C)C","cmpd_inchi":"InChI=1S/C17H26O/c1-10-6-7-15-16(4,5)14-9-17(10,15)8-13(11(14)2)12(3)18/h10,14-15H,6-9H2,1-5H3","cmpd_inchikey":"YBUIAJZFOGJGLJ-UHFFFAOYSA-N","OH_k298":7.7e-11,"O3_k298":2.2e-18,"O3_uncert":0.41}
{"cmpd_name":"galaxolide","cmpd_mwt":258.4,"cmpd_formula":"C18H26O","cmpd_type":"aromatic ether","cmpd_smiles":"CC1COCc2c1cc1c(c2)C(C(C1(C)C)C)(C)C","cmpd_inchi":"InChI=1S/C18H26O/c1-11-9-19-10-13-7-15-16(8-14(11)13)18(5,6)12(2)17(15,3)4/h7-8,11-12H,9-10H2,1-6H3","cmpd_inchikey":"ONKNPOPIGWHAQC-UHFFFAOYSA-N","OH_k298":2.6e-11,"OH_uncert":0.35}
{"cmpd_name":"3,4-diethylhexane","cmpd_mwt":142.28,"cmpd_formula":"C10H22","cmpd_type":"branched alkane","cmpd_smiles":"CCC(C(CC)CC)CC","cmpd_inchi":"InChI=1S/C10H22/c1-5-9(6-2)10(7-3)8-4/h9-10H,5-8H2,1-4H3","cmpd_inchikey":"VBZCRMTUDYIWIH-UHFFFAOYSA-N","OH_k298":6.92e-12}
{"cmpd_name":"2,2-dimethylpentane","cmpd_mwt":100.2,"cmpd_formula":"C7H16","cmpd_type":"branched alkane","cmpd_smiles":"CCCC(C)(C)C","cmpd_inchi":"InChI=1S/C7H16/c1-5-6-7(2,3)4/h5-6H2,1-4H3","cmpd_inchikey":"CXOWYJMDMMMMJO-UHFFFAOYSA-N","OH_k298":3.4e-12}
{"cmpd_name":"2,2-dimethylhexane","cmpd_mwt":114.23,"cmpd_formula":"C8H18","cmpd_type":"branched alkane","cmpd_smiles":"CCCCC(C)(C)C","cmpd_inchi":"InChI=1S/C8H18/c1-5-6-7-8(2,3)4/h5-7H2,1-4H3","cmpd_inchikey":"FLTJDUOFAQWHDF-UHFFFAOYSA-N","OH_k298":4.8e-12}
{"cmpd_name":"4-methyloctane","cmpd_mwt":128.26,"cmpd_formula":"C9H20","cmpd_type":"branched alkane","cmpd_smiles":"CCCCC(CCC)C","cmpd_inchi":"InChI=1S/C9H20/c1-4-6-8-9(3)7-5-2/h9H,4-8H2,1-3H3","cmpd_inchikey":"DOGIHOCMZJUJNR-UHFFFAOYSA-N","OH_k298":9.7e-12}
{"cmpd_name":"2,3,5-trimethylhexane","cmpd_mwt":128.26,"cmpd_formula":"C9H20","cmpd_type":"branched alkane","cmpd_smiles":"CC(CC(C(C)C)C)C","cmpd_inchi":"InChI=1S/C9H20/c1-7(2)6-9(5)8(3)4/h7-9H,6H2,1-5H3","cmpd_inchikey":"ODGLTLJZCVNPBU-UHFFFAOYSA-N","OH_k298":7.9e-12}
{"cmpd_name":"2-methyloctane","cmpd_mwt":128.26,"cmpd_formula":"C9H20","cmpd_type":"branched alkane","cmpd_smiles":"CCCCCCC(C)C","cmpd_inchi":"InChI=1S/C9H20/c1-4-5-6-7-8-9(2)3/h9H,4-8H2,1-3H3","cmpd_inchikey":"ZUBZATZOEPUUQF-UHFFFAOYSA-N","OH_k298":1.01e-11}
{"cmpd_name":"1,1,3-trimethylcyclohexane","cmpd_mwt":126.24,"cmpd_formula":"C9H18","cmpd_type":"cyclic alkane","cmpd_smiles":"CC1CCCC(C1)(C)C","cmpd_inchi":"InChI=1S/C9H18/c1-8-5-4-6-9(2,3)7-8/h8H,4-7H2,1-3H3","cmpd_inchikey":"PYOLJOJPIPCRDP-UHFFFAOYSA-N","OH_k298":8.7e-12}
{"cmpd_name":"3-chloro-2-(chloromethyl)-1-propene","cmpd_mwt":125,"cmpd_formula":"C4H6Cl2","cmpd_type":"unsaturated halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"ClCC(=C)CCl","cmpd_inchi":"InChI=1S/C4H6Cl2/c1-4(2-5)3-6/h1-3H2","cmpd_inchikey":"XJFZOSUFGSANIF-UHFFFAOYSA-N","OH_k298":3.16e-11,"O3_k298":3.9e-19,"O3_uncert":0.4}
{"cmpd_name":"2-methylnonane","cmpd_mwt":142.28,"cmpd_formula":"C10H22","cmpd_type":"branched alkane","cmpd_smiles":"CCCCCCCC(C)C","cmpd_inchi":"InChI=1S/C10H22/c1-4-5-6-7-8-9-10(2)3/h10H,4-9H2,1-3H3","cmpd_inchikey":"SGVYKUFIHHTIFL-UHFFFAOYSA-N","OH_k298":1.28e-11}
{"cmpd_name":"2,6-dimethyloctane","cmpd_mwt":142.28,"cmpd_formula":"C10H22","cmpd_type":"branched alkane","cmpd_smiles":"CCC(CCCC(C)C)C","cmpd_inchi":"InChI=1S/C10H22/c1-5-10(4)8-6-7-9(2)3/h9-10H,5-8H2,1-4H3","cmpd_inchikey":"ZALHPSXXQIPKTQ-UHFFFAOYSA-N","OH_k298":1.29e-11}
{"cmpd_name":"n-hexylcyclohexane","cmpd_mwt":168.32,"cmpd_formula":"C12H24","cmpd_type":"cyclic alkane","cmpd_smiles":"CCCCCCC1CCCCC1","cmpd_inchi":"InChI=1S/C12H24/c1-2-3-4-6-9-12-10-7-5-8-11-12/h12H,2-11H2,1H3","cmpd_inchikey":"QHWAQXOSHHKCFK-UHFFFAOYSA-N","OH_k298":1.78e-11,"Cl_k298":5.28e-10,"Cl_uncert":0.2}
{"cmpd_name":"3-octanol","cmpd_mwt":130.23,"cmpd_formula":"C8H18O","cmpd_type":"alcohol or glycol","cmpd_smiles":"CCCCCC(CC)O","cmpd_inchi":"InChI=1S/C8H18O/c1-3-5-6-7-8(9)4-2/h8-9H,3-7H2,1-2H3","cmpd_inchikey":"NMRPBPVERJPACX-UHFFFAOYSA-N","OH_k298":3.14e-11}
{"cmpd_name":"4-octanol","cmpd_mwt":130.23,"cmpd_formula":"C8H18O","cmpd_type":"alcohol or glycol","cmpd_smiles":"CCCCC(CCC)O","cmpd_inchi":"InChI=1S/C8H18O/c1-3-5-7-8(9)6-4-2/h8-9H,3-7H2,1-2H3","cmpd_inchikey":"WOFPPJOZXUTRAU-UHFFFAOYSA-N","OH_k298":2.87e-11}
{"cmpd_name":"2-octanol","cmpd_mwt":130.23,"cmpd_formula":"C8H18O","cmpd_type":"alcohol or glycol","cmpd_smiles":"CCCCCCC(O)C","cmpd_inchi":"InChI=1S/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3","cmpd_inchikey":"SJWFXCIHNDVPSH-UHFFFAOYSA-N","OH_k298":2.52e-11}
{"cmpd_name":"1-methoxy-2-propyl acetate","cmpd_mwt":132.16,"cmpd_formula":"C6H12O3","cmpd_type":"alcohol or glycol ether ester","cmpd_smiles":"COCC(OC(=O)C)C","cmpd_inchi":"InChI=1S/C6H12O3/c1-5(4-8-3)9-6(2)7/h5H,4H2,1-3H3","cmpd_inchikey":"LLHKCFNBLRBOGN-UHFFFAOYSA-N","OH_k298":1.44e-11,"OH_uncert":0.15,"OH_A":2.01e-12,"OH_B":-588,"OH_t_low":263,"OH_t_high":373,"Cl_k298":1.98e-10,"Cl_uncert":0.16}
{"cmpd_name":"1-methoxy-2-propanone","cmpd_mwt":88.11,"cmpd_formula":"C4H8O2","cmpd_type":"saturated mixed oxygenate","cmpd_smiles":"COCC(=O)C","cmpd_inchi":"InChI=1S/C4H8O2/c1-4(5)3-6-2/h3H2,1-2H3","cmpd_inchikey":"CUZLJOLBIRPEFB-UHFFFAOYSA-N","OH_k298":6.59e-12,"OH_uncert":0.2,"Cl_k298":1.07e-10,"Cl_uncert":0.22}
{"cmpd_name":"propylene carbonate","cmpd_mwt":102.09,"cmpd_formula":"C4H6O3","cmpd_type":"ester","cmpd_smiles":"CC1COC(=O)O1","cmpd_inchi":"InChI=1S/C4H6O3/c1-3-2-6-4(5)7-3/h3H,2H2,1H3","cmpd_inchikey":"RUOJZAUFBMNUDX-UHFFFAOYSA-N","OH_k298":2.52e-12,"OH_uncert":0.2,"Cl_k298":1.77e-11,"Cl_uncert":0.24}
{"cmpd_name":"isopropyl methyl carbonate","cmpd_mwt":118.13,"cmpd_formula":"C5H10O3","cmpd_type":"ester","cmpd_smiles":"COC(=O)OC(C)C","cmpd_inchi":"InChI=1S/C5H10O3/c1-4(2)8-5(6)7-3/h4H,1-3H3","cmpd_inchikey":"RCIJMMSZBQEWKW-UHFFFAOYSA-N","OH_k298":2.55e-12}
{"cmpd_name":"E 1,3-dichloropropene","cmpd_mwt":110.97,"cmpd_formula":"C3H4Cl2","cmpd_type":"unsaturated halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"ClC/C=C/Cl","cmpd_inchi":"InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2/b2-1+","cmpd_inchikey":"UOORRWUZONOOLO-OWOJBTEDSA-N","OH_k298":1.44e-11,"O3_k298":6.7e-19,"O3_uncert":0.4,"NO3_k298":9.5e-15,"NO3_uncert":0.5}
{"cmpd_name":"(Z)-1,3-dichloro-1-propene","cmpd_mwt":110.97,"cmpd_formula":"C3H4Cl2","cmpd_type":"unsaturated halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"ClC/C=C\\Cl","cmpd_inchi":"InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2/b2-1-","cmpd_inchikey":"UOORRWUZONOOLO-UPHRSURJSA-N","OH_k298":8.45e-12,"O3_k298":1.5e-19,"O3_uncert":0.4}
{"cmpd_name":"methylamine","cmpd_mwt":31.06,"cmpd_formula":"CH5N","cmpd_type":"alkyl amine","cmpd_smiles":"CN","cmpd_inchi":"InChI=1S/CH5N/c1-2/h2H2,1H3","cmpd_inchikey":"BAVYZALUXZFZLV-UHFFFAOYSA-N","OH_k298":2.2e-11,"OH_uncert":0.1,"OH_A":1.02e-11,"OH_B":-228.96538,"OH_t_low":299,"OH_t_high":426,"O3_k298":7.4e-21,"Cl_k298":2.9e-10,"Cl_uncert":0.15,"Cl_A":2.9e-10,"Cl_B":0,"Cl_t_low":274,"Cl_t_high":435}
{"cmpd_name":"dimethylamine","cmpd_mwt":45.08,"cmpd_formula":"C2H7N","cmpd_type":"alkyl amine","cmpd_smiles":"CNC","cmpd_inchi":"InChI=1S/C2H7N/c1-3-2/h3H,1-2H3","cmpd_inchikey":"ROSDSFDQCJNGOL-UHFFFAOYSA-N","OH_k298":6.82e-11,"OH_uncert":0.15,"OH_A":2.98e-11,"OH_B":-246.5781,"OH_t_low":298,"OH_t_high":426,"O3_k298":1.67e-18,"Cl_k298":3.89e-10,"Cl_uncert":0.15,"Cl_A":3.89e-10,"Cl_B":0,"Cl_t_low":274,"Cl_t_high":435}
{"cmpd_name":"ethylamine","cmpd_mwt":45.08,"cmpd_formula":"C2H7N","cmpd_type":"alkyl amine","cmpd_smiles":"CCN","cmpd_inchi":"InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3","cmpd_inchikey":"QUSNBJAOOMFDIB-UHFFFAOYSA-N","OH_k298":2.77e-11,"OH_uncert":0.1,"OH_A":1.47e-11,"OH_B":-188.70773,"OH_t_low":298,"OH_t_high":426}
{"cmpd_name":"trimethylamine","cmpd_mwt":59.11,"cmpd_formula":"C3H9N","cmpd_type":"alkyl amine","cmpd_smiles":"CN(C)C","cmpd_inchi":"InChI=1S/C3H9N/c1-4(2)3/h1-3H3","cmpd_inchikey":"GETQZCLCWQTVFV-UHFFFAOYSA-N","OH_k298":5.6e-11,"OH_uncert":0.15,"OH_A":2.4e-11,"OH_B":-251.61031,"OH_t_low":298,"OH_t_high":426,"O3_k298":7.84e-18,"Cl_k298":3.68e-10,"Cl_uncert":0.15,"Cl_A":3.68e-10,"Cl_B":0,"Cl_t_low":274,"Cl_t_high":435}
{"cmpd_name":"2-butenedial","cmpd_mwt":84.07,"cmpd_formula":"C4H4O2","cmpd_type":"unsaturated aldehyde","cmpd_smiles":"O=CC=CC=O","cmpd_inchi":"InChI=1S/C4H4O2/c5-3-1-2-4-6/h1-4H","cmpd_inchikey":"JGEMYUOFGVHXKV-UHFFFAOYSA-N","OH_k298":5.29e-11,"O3_k298":1.6e-18,"O3_uncert":0.3}
{"cmpd_name":"tert-butylamine","cmpd_mwt":73.14,"cmpd_formula":"C4H11N","cmpd_type":"alkyl amine","cmpd_smiles":"CC(N)(C)C","cmpd_inchi":"InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3","cmpd_inchikey":"YBRBMKDOPFTVDT-UHFFFAOYSA-N","OH_k298":1.23e-11,"OH_uncert":0.34,"OH_A":5.35e-12,"OH_B":-247,"OH_t_low":293,"OH_t_high":500}
{"cmpd_name":"perfluorocyclobutene","cmpd_mwt":162.03,"cmpd_formula":"C4F6","cmpd_type":"unsaturated halogen-containing hydrocarbon (multiple halogens)","cmpd_smiles":"FC1=C(F)C(C1(F)F)(F)F","cmpd_inchi":"InChI=1S/C4F6/c5-1-2(6)4(9,10)3(1,7)8","cmpd_inchikey":"QVHWOZCZUNPZPW-UHFFFAOYSA-N","OH_k298":8.6e-14}
{"cmpd_name":"perfluorocyclopentene","cmpd_mwt":212.04,"cmpd_formula":"C5F8","cmpd_type":"unsaturated halogen-containing hydrocarbon (multiple halogens)","cmpd_smiles":"FC1=C(F)C(C(C1(F)F)(F)F)(F)F","cmpd_inchi":"InChI=1S/C5F8/c6-1-2(7)4(10,11)5(12,13)3(1,8)9","cmpd_inchikey":"YBMDPYAEZDJWNY-UHFFFAOYSA-N","OH_k298":4.67e-14,"OH_uncert":0.15,"OH_A":3.52e-13,"OH_B":602.62563,"OH_t_low":253,"OH_t_high":370}
{"cmpd_name":"(E)-2,2-dimethylhex-3-ene","cmpd_mwt":112.21,"cmpd_formula":"C8H16","cmpd_type":"acyclic internal monoalkene","cmpd_smiles":"CC/C=C/C(C)(C)C","cmpd_inchi":"InChI=1S/C8H16/c1-5-6-7-8(2,3)4/h6-7H,5H2,1-4H3/b7-6+","cmpd_inchikey":"JPLZSSHKQZJYTJ-VOTSOKGWSA-N","O3_k298":4e-17,"O3_uncert":0.3}
{"cmpd_name":"(E)-2,5-dimethylhex-3-ene","cmpd_mwt":112.21,"cmpd_formula":"C8H16","cmpd_type":"acyclic internal monoalkene","cmpd_smiles":"CC(/C=C/C(C)C)C","cmpd_inchi":"InChI=1S/C8H16/c1-7(2)5-6-8(3)4/h5-8H,1-4H3/b6-5+","cmpd_inchikey":"KNCMKWVOMRUHKZ-AATRIKPKSA-N","O3_k298":3.8e-17,"O3_uncert":0.29}
{"cmpd_name":"3-hexene-2,5-dione","cmpd_mwt":112.13,"cmpd_formula":"C6H8O2","cmpd_type":"unsaturated ketone","cmpd_smiles":"CC(=O)C=CC(=O)C","cmpd_inchi":"InChI=1S/C6H8O2/c1-5(7)3-4-6(2)8/h3-4H,1-2H3","cmpd_inchikey":"OTSKZNVDZOOHRX-UHFFFAOYSA-N","O3_k298":1.8e-18,"O3_uncert":0.3}
{"cmpd_name":"hydrogen peroxide","cmpd_mwt":34.01,"cmpd_formula":"H2O2","cmpd_type":"inorganic cmpd.","cmpd_smiles":"OO","cmpd_inchi":"InChI=1S/H2O2/c1-2/h1-2H","cmpd_inchikey":"MHAJPDPJQMAIIY-UHFFFAOYSA-N","Cl_k298":4.1e-13,"Cl_u_fac":1.6,"Cl_A":1.1e-11,"Cl_B":980,"Cl_t_low":260,"Cl_t_high":430}
{"cmpd_name":"hydrogen sulfide","cmpd_mwt":34.08,"cmpd_formula":"H2S","cmpd_type":"unclassified","cmpd_smiles":"S","cmpd_inchi":"InChI=1S/H2S/h1H2","cmpd_inchikey":"RWSOTUBLDIXVET-UHFFFAOYSA-N","Cl_k298":7.4e-11,"Cl_uncert":0.26,"Cl_A":3.7e-11,"Cl_B":-208,"Cl_t_low":200,"Cl_t_high":430}
{"cmpd_name":"methanethiol","cmpd_mwt":48.11,"cmpd_formula":"CH4S","cmpd_type":"mercaptan","cmpd_smiles":"CS","cmpd_inchi":"InChI=1S/CH4S/c1-2/h2H,1H3","cmpd_inchikey":"LSDPWZHWYPCBBB-UHFFFAOYSA-N","OH_k298":3.5e-11,"OH_uncert":0.15,"OH_A":9.21e-12,"OH_B":-397.54428,"OH_t_low":299,"OH_t_high":426,"NO3_k298":9.2e-13,"NO3_u_fac":1.4,"NO3_A":9.2e-13,"NO3_B":0,"NO3_t_low":250,"NO3_t_high":370,"Cl_k298":2e-10,"Cl_uncert":0.26,"Cl_A":1.2e-10,"Cl_B":-150,"Cl_t_low":190,"Cl_t_high":430}
{"cmpd_name":"carbonyl sulfide","cmpd_mwt":60.08,"cmpd_formula":"COS","cmpd_type":"unclassified","cmpd_smiles":"O=C=S","cmpd_inchi":"InChI=1S/COS/c2-1-3","cmpd_inchikey":"JJWKPURADFRFRB-UHFFFAOYSA-N"}
{"cmpd_name":"methyl hypochlorite","cmpd_mwt":66.49,"cmpd_formula":"CH3OCl","cmpd_type":"saturated halogen-containing oxygenate (halogens separated)","cmpd_smiles":"COCl","cmpd_inchi":"InChI=1S/CH3ClO/c1-3-2/h1H3","cmpd_inchikey":"UCFFGYASXIPWPD-UHFFFAOYSA-N","OH_k298":7e-13,"OH_uncert":0.25,"OH_A":2.4e-12,"OH_B":360,"OH_t_low":250,"OH_t_high":314,"Cl_k298":6.1e-11,"Cl_uncert":0.26}
{"cmpd_name":"carbon disulfide","cmpd_mwt":76.14,"cmpd_formula":"CS2","cmpd_type":"unclassified","cmpd_smiles":"S=C=S","cmpd_inchi":"InChI=1S/CS2/c2-1-3","cmpd_inchikey":"QGJOPFRUJISHPQ-UHFFFAOYSA-N"}
{"cmpd_name":"acetonitrile","cmpd_mwt":41.05,"cmpd_formula":"C2H3N","cmpd_type":"nitrile","cmpd_smiles":"CC#N","cmpd_inchi":"InChI=1S/C2H3N/c1-2-3/h1H3","cmpd_inchikey":"WEVYAHXRMPXWCK-UHFFFAOYSA-N","OH_k298":2.2e-14,"OH_u_fac":1.4,"OH_A":8.1e-13,"OH_B":1080,"OH_t_low":250,"OH_t_high":390,"Cl_k298":1.2e-14,"Cl_u_fac":2,"Cl_A":1.6e-11,"Cl_B":2140,"Cl_t_low":270,"Cl_t_high":350}
{"cmpd_name":"dimethyl sulfide","cmpd_mwt":62.13,"cmpd_formula":"C2H6S","cmpd_type":"sulfide","cmpd_smiles":"CSC","cmpd_inchi":"InChI=1S/C2H6S/c1-3-2/h1-2H3","cmpd_inchikey":"QMMFVYPAHWMCMS-UHFFFAOYSA-N","OH_k298":7e-12,"OH_u_fac":2,"NO3_k298":1.1e-12,"NO3_u_fac":1.4,"NO3_A":1.9e-13,"NO3_B":-520,"NO3_t_low":250,"NO3_t_high":380,"Cl_k298":3.5e-10,"Cl_uncert":0.18,"Cl_A":3.5e-10,"Cl_B":0,"Cl_t_low":240,"Cl_t_high":356}
{"cmpd_name":"dimethyl sulfoxide","cmpd_mwt":78.13,"cmpd_formula":"C2H6OS","cmpd_type":"sulfoxide","cmpd_smiles":"CS(=O)C","cmpd_inchi":"InChI=1S/C2H6OS/c1-4(2)3/h1-2H3","cmpd_inchikey":"IAZDPXIOMUYVGZ-UHFFFAOYSA-N","OH_k298":5.9e-11,"OH_uncert":0.25,"NO3_k298":5e-13,"NO3_u_fac":1.75,"Cl_k298":1.4e-11,"Cl_uncert":0.18,"Cl_A":1.4e-11,"Cl_B":0,"Cl_t_low":270,"Cl_t_high":571}
{"cmpd_name":"1-chloro-2-fluoroethene","cmpd_mwt":80.49,"cmpd_formula":"C2H2FCl","cmpd_type":"unsaturated halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"FC=CCl","cmpd_inchi":"InChI=1S/C2H2ClF/c3-1-2-4/h1-2H","cmpd_inchikey":"MTKHTBWXSHYCGS-UHFFFAOYSA-N","OH_k298":6.3e-12,"OH_uncert":0.19,"Cl_k298":1.1e-10,"Cl_uncert":0.18}
{"cmpd_name":"chloro(methoxy)methane","cmpd_mwt":80.51,"cmpd_formula":"C2H5OCl","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"COCCl","cmpd_inchi":"InChI=1S/C2H5ClO/c1-4-2-3/h2H2,1H3","cmpd_inchikey":"XJUZRXYOEPSWMB-UHFFFAOYSA-N","Cl_k298":2.8e-11,"Cl_uncert":0.36}
{"cmpd_name":"methylsulfonylmethane","cmpd_mwt":94.13,"cmpd_formula":"C2H6O2S","cmpd_type":"unclassified","cmpd_smiles":"CS(=O)(=O)C","cmpd_inchi":"InChI=1S/C2H6O2S/c1-5(2,3)4/h1-2H3","cmpd_inchikey":"HHVIBTZHLRERCL-UHFFFAOYSA-N","Cl_k298":7.4e-11}
{"cmpd_name":"dimethyl disulfide","cmpd_mwt":94.2,"cmpd_formula":"C2H6S2","cmpd_type":"sulfide","cmpd_smiles":"CSSC","cmpd_inchi":"InChI=1S/C2H6S2/c1-3-4-2/h1-2H3","cmpd_inchikey":"WQOXQRCZOLPYPM-UHFFFAOYSA-N","OH_k298":2.3e-10,"OH_A":7e-11,"OH_B":-350,"OH_t_low":250,"OH_t_high":370,"NO3_k298":7e-13,"NO3_u_fac":2,"Cl_k298":2.7e-10}
{"cmpd_name":"dichloro(methoxy)methane","cmpd_mwt":114.96,"cmpd_formula":"C2H4OCl2","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"COC(Cl)Cl","cmpd_inchi":"InChI=1S/C2H4Cl2O/c1-5-2(3)4/h2H,1H3","cmpd_inchikey":"GRTGGSXWHGKRSB-UHFFFAOYSA-N","Cl_k298":9.9e-13,"Cl_uncert":0.25}
{"cmpd_name":"bromo(methoxy)methane","cmpd_mwt":124.96,"cmpd_formula":"C2H5OBr","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"COCBr","cmpd_inchi":"InChI=1S/C2H5BrO/c1-4-2-3/h2H2,1H3","cmpd_inchikey":"JAMFGQBENKSWOF-UHFFFAOYSA-N","Cl_k298":2.6e-11,"Cl_uncert":0.38,"Cl_A":2.6e-11,"Cl_B":0,"Cl_t_low":273,"Cl_t_high":363}
{"cmpd_name":"(E/Z)-1,2-dichloro-1,2-difluoroethene","cmpd_mwt":132.92,"cmpd_formula":"C2F2Cl2","cmpd_type":"unsaturated halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"FC(=C(Cl)F)Cl","cmpd_inchi":"InChI=1S/C2Cl2F2/c3-1(5)2(4)6","cmpd_inchikey":"UPVJEODAZWTJKZ-UHFFFAOYSA-N","OH_k298":1.6e-12,"OH_uncert":0.13,"Cl_k298":5.4e-11,"Cl_uncert":0.24}
{"cmpd_name":"1,1-dichloro-2,2-difluoroethene","cmpd_mwt":132.92,"cmpd_formula":"C2F2Cl2","cmpd_type":"unsaturated halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"FC(=C(Cl)Cl)F","cmpd_inchi":"InChI=1S/C2Cl2F2/c3-1(4)2(5)6","cmpd_inchikey":"QDGONURINHVBEW-UHFFFAOYSA-N","OH_k298":5e-12,"OH_uncert":0.14,"Cl_k298":6.7e-11,"Cl_uncert":0.15}
{"cmpd_name":"1,1-dichloro-2,2-difluoroethane","cmpd_mwt":134.94,"cmpd_formula":"C2H2F2Cl2","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"FC(C(Cl)Cl)F","cmpd_inchi":"InChI=1S/C2H2Cl2F2/c3-1(4)2(5)6/h1-2H","cmpd_inchikey":"VLIDBBNDBSNADN-UHFFFAOYSA-N","Cl_A":8.3e-11,"Cl_B":3270,"Cl_t_low":503,"Cl_t_high":773}
{"cmpd_name":"1,1,1,2-tetrachloroethane","cmpd_mwt":167.85,"cmpd_formula":"C2H2Cl4","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"ClCC(Cl)(Cl)Cl","cmpd_inchi":"InChI=1S/C2H2Cl4/c3-1-2(4,5)6/h1H2","cmpd_inchikey":"QVLAWKAXOMEXPM-UHFFFAOYSA-N","Cl_k298":5.7e-14,"Cl_uncert":0.18}
{"cmpd_name":"iodo(methoxy)methane","cmpd_mwt":171.96,"cmpd_formula":"C2H5OI","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"COCI","cmpd_inchi":"InChI=1S/C2H5IO/c1-4-2-3/h2H2,1H3","cmpd_inchikey":"UUSXSNJAQDJKCG-UHFFFAOYSA-N","Cl_k298":1.9e-11,"Cl_A":1.5e-12,"Cl_B":-750,"Cl_t_low":273,"Cl_t_high":363}
{"cmpd_name":"2-fluoropropene","cmpd_mwt":60.07,"cmpd_formula":"C3H5F","cmpd_type":"unsaturated halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"CC(=C)F","cmpd_inchi":"InChI=1S/C3H5F/c1-3(2)4/h1H2,2H3","cmpd_inchikey":"NGOCAPPEAVAHQM-UHFFFAOYSA-N","OH_k298":1.63e-11,"OH_uncert":0.15,"OH_A":3.14e-12,"OH_B":-490,"OH_t_low":250,"OH_t_high":430,"Cl_k298":1.64e-10,"Cl_uncert":0.16}
{"cmpd_name":"(methylthio)ethane","cmpd_mwt":76.16,"cmpd_formula":"C3H8S","cmpd_type":"sulfide","cmpd_smiles":"CSCC","cmpd_inchi":"InChI=1S/C3H8S/c1-3-4-2/h3H2,1-2H3","cmpd_inchikey":"WXEHBUMAEPOYKP-UHFFFAOYSA-N","OH_k298":1.11e-11,"OH_uncert":0.26,"NO3_k298":2.5e-12,"NO3_u_fac":1.5,"Cl_k298":3.8e-10,"Cl_uncert":0.18}
{"cmpd_name":"2,2-difluoropropane","cmpd_mwt":80.08,"cmpd_formula":"C3H6F2","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"CC(F)(F)C","cmpd_inchi":"InChI=1S/C3H6F2/c1-3(2,4)5/h1-2H3","cmpd_inchikey":"YZXSQDNPKVBDOG-UHFFFAOYSA-N","Cl_k298":1.7e-14,"Cl_uncert":0.12}
{"cmpd_name":"formyl acetate","cmpd_mwt":88.06,"cmpd_formula":"C3H4O3","cmpd_type":"ester","cmpd_smiles":"O=COC(=O)C","cmpd_inchi":"InChI=1S/C3H4O3/c1-3(5)6-2-4/h2H,1H3","cmpd_inchikey":"ORWKVZNEPHTCQE-UHFFFAOYSA-N","Cl_k298":1e-13,"Cl_uncert":0.3}
{"cmpd_name":"1,2-dichloropropane","cmpd_mwt":112.99,"cmpd_formula":"C3H6Cl2","cmpd_type":"haloalkane (separated)","cmpd_smiles":"ClCC(Cl)C","cmpd_inchi":"InChI=1S/C3H6Cl2/c1-3(5)2-4/h3H,2H2,1H3","cmpd_inchikey":"KNKRKFALVUDBJE-UHFFFAOYSA-N","OH_k298":4.6e-13,"OH_uncert":0.13,"OH_A":2.1e-12,"OH_B":453,"OH_t_low":233,"OH_t_high":372,"Cl_k298":3.9e-12,"Cl_uncert":0.15}
{"cmpd_name":"1,1,1-trifluoro-2-propanol","cmpd_mwt":114.07,"cmpd_formula":"C3H5OF3","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"CC(C(F)(F)F)O","cmpd_inchi":"InChI=1S/C3H5F3O/c1-2(7)3(4,5)6/h2,7H,1H3","cmpd_inchikey":"GILIYJDBJZWGBG-UHFFFAOYSA-N","Cl_k298":4.5e-12,"Cl_uncert":0.27,"Cl_A":1.2e-12,"Cl_B":-394,"Cl_t_low":269,"Cl_t_high":376}
{"cmpd_name":"1,3-dichloroacetone","cmpd_mwt":126.97,"cmpd_formula":"C3H4OCl2","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"ClCC(=O)CCl","cmpd_inchi":"InChI=1S/C3H4Cl2O/c4-1-3(6)2-5/h1-2H2","cmpd_inchikey":"SUNMBRGCANLOEG-UHFFFAOYSA-N","OH_k298":5.2e-13,"Cl_k298":5.5e-13,"Cl_uncert":0.2}
{"cmpd_name":"1,2,3,3,3-pentafluoro-1-propene","cmpd_mwt":132.03,"cmpd_formula":"C3HF5","cmpd_type":"unsaturated halogen-containing hydrocarbon (multiple halogens)","cmpd_smiles":"FC=C(C(F)(F)F)F","cmpd_inchi":"InChI=1S/C3HF5/c4-1-2(5)3(6,7)8/h1H","cmpd_inchikey":"DMUPYMORYHFFCT-UHFFFAOYSA-N","OH_k298":2.62e-12,"OH_uncert":0.29,"NO3_k298":4.2e-18,"NO3_uncert":0.12}
{"cmpd_name":"peroxypropionyl nitrate","cmpd_mwt":135.08,"cmpd_formula":"C3H5NO5","cmpd_type":"PAN compound","cmpd_smiles":"[O-][N+](=O)OOC(=O)CC","cmpd_inchi":"InChI=1S/C3H5NO5/c1-2-3(5)8-9-4(6)7/h2H2,1H3","cmpd_inchikey":"TXINBPKSWKFMNB-UHFFFAOYSA-N","Cl_k298":1.1e-12,"Cl_u_fac":2}
{"cmpd_name":"fluorocarbonyloxy methyl carbonate","cmpd_mwt":138.05,"cmpd_formula":"C3H3O5F","cmpd_type":"saturated halogen-containing oxygenate (halogens separated)","cmpd_smiles":"COC(=O)OOC(=O)F","cmpd_inchi":"InChI=1S/C3H3FO5/c1-7-3(6)9-8-2(4)5/h1H3","cmpd_inchikey":"UKPFACORPBECSH-UHFFFAOYSA-N","Cl_k298":4e-14,"Cl_uncert":0.1}
{"cmpd_name":"methyl chlorodifluoroacetate","cmpd_mwt":144.5,"cmpd_formula":"C3H3O2F2Cl","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"COC(=O)C(Cl)(F)F","cmpd_inchi":"InChI=1S/C3H3ClF2O2/c1-8-2(7)3(4,5)6/h1H3","cmpd_inchikey":"AWUPLMYXZJKHEG-UHFFFAOYSA-N","OH_k298":9.86e-14,"OH_uncert":0.25,"Cl_k298":9.8e-14,"Cl_uncert":0.45,"Cl_A":9.6e-12,"Cl_B":1363,"Cl_t_low":287,"Cl_t_high":313}
{"cmpd_name":"difluoromethyl trifluoroacetate","cmpd_mwt":164.03,"cmpd_formula":"C3HO2F5","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"FC(OC(=O)C(F)(F)F)F","cmpd_inchi":"InChI=1S/C3HF5O2/c4-2(5)10-1(9)3(6,7)8/h2H","cmpd_inchikey":"ZILXNWLFZFJCIF-UHFFFAOYSA-N"}
{"cmpd_name":"1,1,1,2,2,3,3-heptafluoropropane","cmpd_mwt":170.03,"cmpd_formula":"C3HF7","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"FC(C(C(F)(F)F)(F)F)F","cmpd_inchi":"InChI=1S/C3HF7/c4-1(5)2(6,7)3(8,9)10/h1H","cmpd_inchikey":"UKACHOXRXFQJFN-UHFFFAOYSA-N","Cl_k298":3.4e-16,"Cl_uncert":0.21}
{"cmpd_name":"chloromethyl fluoroformyl peroxycarbonate","cmpd_mwt":172.5,"cmpd_formula":"C3H2O5FCl","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"ClCOC(=O)OOC(=O)F","cmpd_inchi":"InChI=1S/C3H2ClFO5/c4-1-8-3(7)10-9-2(5)6/h1H2","cmpd_inchikey":"FKPMCIRKOCGHGA-UHFFFAOYSA-N","Cl_k298":3.2e-14,"Cl_uncert":0.1}
{"cmpd_name":"2,3-dichloro-1,1,1,2-tetrafluoropropane","cmpd_mwt":184.95,"cmpd_formula":"C3H2F4Cl2","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"ClCC(C(F)(F)F)(Cl)F","cmpd_inchi":"InChI=1S/C3H2Cl2F4/c4-1-2(5,6)3(7,8)9/h1H2","cmpd_inchikey":"LOCOMRPWMOCMPV-UHFFFAOYSA-N","Cl_k298":8.9e-15,"Cl_A":8.2e-12,"Cl_B":2047,"Cl_t_low":300,"Cl_t_high":462}
{"cmpd_name":"2,3-dihydrofuran","cmpd_mwt":70.09,"cmpd_formula":"C4H6O","cmpd_type":"unsaturated ether","cmpd_smiles":"C1CC=CO1","cmpd_inchi":"InChI=1S/C4H6O/c1-2-4-5-3-1/h1,3H,2,4H2","cmpd_inchikey":"JKTCBAGSMQIFNL-UHFFFAOYSA-N","OH_k298":1.2e-10,"OH_uncert":0.23,"O3_k298":4.43e-15,"O3_uncert":0.18,"Cl_k298":4.52e-10,"Cl_uncert":0.22}
{"cmpd_name":"3-butyn-2-ol","cmpd_mwt":70.09,"cmpd_formula":"C4H6O","cmpd_type":"unsaturated alcohol","cmpd_smiles":"CC(C#C)O","cmpd_inchi":"InChI=1S/C4H6O/c1-3-4(2)5/h1,4-5H,2H3","cmpd_inchikey":"GKPOMITUDGXOSB-UHFFFAOYSA-N","Cl_k298":3.8e-10,"Cl_uncert":0.32}
{"cmpd_name":"3-butyn-1-ol","cmpd_mwt":70.09,"cmpd_formula":"C4H6O","cmpd_type":"unsaturated alcohol","cmpd_smiles":"OCCC#C","cmpd_inchi":"InChI=1S/C4H6O/c1-2-3-4-5/h1,5H,3-4H2","cmpd_inchikey":"OTJZCIYGRUNXTP-UHFFFAOYSA-N","Cl_k298":4.3e-10,"Cl_uncert":0.3}
{"cmpd_name":"1-methoxypropane","cmpd_mwt":74.12,"cmpd_formula":"C4H10O","cmpd_type":"ether","cmpd_smiles":"CCCOC","cmpd_inchi":"InChI=1S/C4H10O/c1-3-4-5-2/h3-4H2,1-2H3","cmpd_inchikey":"VNKYTQGIUYNRMY-UHFFFAOYSA-N","OH_k298":9.91e-12,"OH_uncert":0.23,"NO3_k298":1.67e-15,"NO3_uncert":0.19,"Cl_k298":2.52e-10,"Cl_uncert":0.1}
{"cmpd_name":"gamma-crotonolactone","cmpd_mwt":84.07,"cmpd_formula":"C4H4O2","cmpd_type":"unsaturated ester","cmpd_smiles":"C1OC(=O)C=C1","cmpd_inchi":"InChI=1S/C4H4O2/c5-4-2-1-3-6-4/h1-2H,3H2","cmpd_inchikey":"VIHAEDVKXSOUAT-UHFFFAOYSA-N","OH_k298":4.06e-12,"OH_uncert":0.1,"O3_k298":6.73e-20,"O3_uncert":0.1,"Cl_k298":2.94e-11,"Cl_uncert":0.14}
{"cmpd_name":"diethyl sulfide","cmpd_mwt":90.19,"cmpd_formula":"C4H10S","cmpd_type":"sulfide","cmpd_smiles":"CCSCC","cmpd_inchi":"InChI=1S/C4H10S/c1-3-5-4-2/h3-4H2,1-2H3","cmpd_inchikey":"LJSQFQKUNVCTIA-UHFFFAOYSA-N","OH_k298":1.65e-11,"OH_uncert":0.43,"Cl_k298":3.78e-10,"Cl_uncert":0.24}
{"cmpd_name":"2-chlorobutane","cmpd_mwt":92.57,"cmpd_formula":"C4H9Cl","cmpd_type":"haloalkane (separated)","cmpd_smiles":"CCC(Cl)C","cmpd_inchi":"InChI=1S/C4H9Cl/c1-3-4(2)5/h4H,3H2,1-2H3","cmpd_inchikey":"BSPCSKHALVHRSR-UHFFFAOYSA-N","OH_k298":2.45e-12,"OH_uncert":0.12,"Cl_k298":6.95e-11,"Cl_uncert":0.15}
{"cmpd_name":"formyl propanoate","cmpd_mwt":102.09,"cmpd_formula":"C4H6O3","cmpd_type":"ester","cmpd_smiles":"CCC(=O)OC=O","cmpd_inchi":"InChI=1S/C4H6O3/c1-2-4(6)7-3-5/h3H,2H2,1H3","cmpd_inchikey":"PLXKEUBOZXHXGA-UHFFFAOYSA-N","Cl_k298":2.9e-12,"Cl_uncert":0.31}
{"cmpd_name":"1-chloro-2-ethoxyethane","cmpd_mwt":108.57,"cmpd_formula":"C4H9OCl","cmpd_type":"saturated halogen-containing oxygenate (halogens separated)","cmpd_smiles":"ClCCOCC","cmpd_inchi":"InChI=1S/C4H9ClO/c1-2-6-4-3-5/h2-4H2,1H3","cmpd_inchikey":"GPTVQTPMFOLLOA-UHFFFAOYSA-N","OH_k298":8.3e-12,"OH_uncert":0.23,"Cl_k298":1.7e-10,"Cl_uncert":0.29}
{"cmpd_name":"3,4-dichlorobutene","cmpd_mwt":125,"cmpd_formula":"C4H6Cl2","cmpd_type":"unsaturated halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"ClC(C=C)CCl","cmpd_inchi":"InChI=1S/C4H6Cl2/c1-2-4(6)3-5/h2,4H,1,3H2","cmpd_inchikey":"XVEASTGLHPVZNA-UHFFFAOYSA-N","OH_k298":1.45e-11,"OH_uncert":0.41,"O3_k298":2.09e-19,"O3_uncert":0.11,"NO3_k298":3e-16,"NO3_uncert":0.27,"Cl_k298":1.91e-10,"Cl_uncert":0.1}
{"cmpd_name":"4,4,4-trifluorobutanal","cmpd_mwt":126.08,"cmpd_formula":"C4H5OF3","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"O=CCCC(F)(F)F","cmpd_inchi":"InChI=1S/C4H5F3O/c5-4(6,7)2-1-3-8/h3H,1-2H2","cmpd_inchikey":"SCJCDNUXDWFVFI-UHFFFAOYSA-N","Cl_k298":3.4e-11,"Cl_uncert":0.29}
{"cmpd_name":"fluroxene","cmpd_mwt":126.08,"cmpd_formula":"C4H5OF3","cmpd_type":"unsaturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"C=COCC(F)(F)F","cmpd_inchi":"InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2","cmpd_inchikey":"DLEGDLSLRSOURQ-UHFFFAOYSA-N","OH_k298":2.96e-11,"OH_uncert":0.21,"Cl_k298":1.62e-10,"Cl_uncert":0.12}
{"cmpd_name":"vinyl trifluoroacetate","cmpd_mwt":140.06,"cmpd_formula":"C4H3O2F3","cmpd_type":"unsaturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"C=COC(=O)C(F)(F)F","cmpd_inchi":"InChI=1S/C4H3F3O2/c1-2-9-3(8)4(5,6)7/h2H,1H2","cmpd_inchikey":"ZBGRMWIREQJHPK-UHFFFAOYSA-N","OH_k298":8.07e-12,"OH_uncert":0.24,"Cl_k298":2.08e-10,"Cl_uncert":0.1}
{"cmpd_name":"bis(2-chloroethyl) ether","cmpd_mwt":143.01,"cmpd_formula":"C4H8OCl2","cmpd_type":"saturated halogen-containing oxygenate (halogens separated)","cmpd_smiles":"ClCCOCCCl","cmpd_inchi":"InChI=1S/C4H8Cl2O/c5-1-3-7-4-2-6/h1-4H2","cmpd_inchikey":"ZNSMNVMLTJELDZ-UHFFFAOYSA-N","OH_k298":7.6e-12,"OH_uncert":0.25,"Cl_k298":1e-10,"Cl_uncert":0.3}
{"cmpd_name":"ethyl chlorodifluoroacetate","cmpd_mwt":158.53,"cmpd_formula":"C4H5O2F2Cl","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"CCOC(=O)C(Cl)(F)F","cmpd_inchi":"InChI=1S/C4H5ClF2O2/c1-2-9-3(8)4(5,6)7/h2H2,1H3","cmpd_inchikey":"GVCAWQUJCHZRCB-UHFFFAOYSA-N","OH_k298":5.05e-13,"OH_uncert":0.25,"Cl_k298":1.56e-12,"Cl_uncert":0.28,"Cl_A":6.44e-11,"Cl_B":1110,"Cl_t_low":287,"Cl_t_high":313}
{"cmpd_name":"1,1,2,2-tetrafluoro-1,2-dimethoxyethane","cmpd_mwt":162.08,"cmpd_formula":"C4H6O2F4","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"COC(C(OC)(F)F)(F)F","cmpd_inchi":"InChI=1S/C4H6F4O2/c1-9-3(5,6)4(7,8)10-2/h1-2H3","cmpd_inchikey":"YUVROHVXUDSJJU-UHFFFAOYSA-N","Cl_k298":3.7e-13,"Cl_uncert":0.3}
{"cmpd_name":"3,3,3-trifluoro-2-(trifluoromethyl)propene","cmpd_mwt":164.05,"cmpd_formula":"C4H2F6","cmpd_type":"unsaturated halogen-containing hydrocarbon (multiple halogens)","cmpd_smiles":"C=C(C(F)(F)F)C(F)(F)F","cmpd_inchi":"InChI=1S/C4H2F6/c1-2(3(5,6)7)4(8,9)10/h1H2","cmpd_inchikey":"QMIWYOZFFSLIAK-UHFFFAOYSA-N","OH_k298":7.51e-13,"OH_uncert":0.15,"OH_A":8.03e-13,"OH_B":20,"OH_t_low":250,"OH_t_high":430,"Cl_k298":3.48e-11,"Cl_uncert":0.15}
{"cmpd_name":"1,1,1,3,3,3-hexafluoropropan-2-yl formate","cmpd_mwt":196.05,"cmpd_formula":"C4H2O2F6","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"O=COC(C(F)(F)F)C(F)(F)F","cmpd_inchi":"InChI=1S/C4H2F6O2/c5-3(6,7)2(12-1-11)4(8,9)10/h1-2H","cmpd_inchikey":"RWCCLESWSUCGID-UHFFFAOYSA-N","OH_k298":2.08e-14,"OH_uncert":0.3,"Cl_k298":9.44e-15,"Cl_uncert":0.19}
{"cmpd_name":"(E/Z)-perfluoro-2-butene","cmpd_mwt":200.03,"cmpd_formula":"C4F8","cmpd_type":"unsaturated halogen-containing hydrocarbon (multiple halogens)","cmpd_smiles":"FC(=C(C(F)(F)F)F)C(F)(F)F","cmpd_inchi":"InChI=1S/C4F8/c5-1(3(7,8)9)2(6)4(10,11)12","cmpd_inchikey":"WSJULBMCKQTTIG-UHFFFAOYSA-N","OH_k298":4.82e-13,"OH_uncert":0.24,"Cl_k298":7.27e-12,"Cl_uncert":0.12}
{"cmpd_name":"perfluoro-1-butene","cmpd_mwt":200.03,"cmpd_formula":"C4F8","cmpd_type":"unsaturated halogen-containing hydrocarbon (multiple halogens)","cmpd_smiles":"FC(=C(C(C(F)(F)F)(F)F)F)F","cmpd_inchi":"InChI=1S/C4F8/c5-1(2(6)7)3(8,9)4(10,11)12","cmpd_inchikey":"ZVJOQYFQSQJDDX-UHFFFAOYSA-N","OH_k298":1.94e-12,"OH_uncert":0.14,"Cl_k298":1.79e-11,"Cl_uncert":0.23}
{"cmpd_name":"perfluoroisopropyl formyl ether","cmpd_mwt":214.04,"cmpd_formula":"C4HO2F7","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"O=COC(C(F)(F)F)(C(F)(F)F)F","cmpd_inchi":"InChI=1S/C4HF7O2/c5-2(13-1-12,3(6,7)8)4(9,10)11/h1H","cmpd_inchikey":"OGHHWMFTQZECPR-UHFFFAOYSA-N","Cl_k298":1.47e-14,"Cl_uncert":0.38}
{"cmpd_name":"2,2,3,3,4,4,4-heptafluorobutane-1,1-diol","cmpd_mwt":216.05,"cmpd_formula":"C4H3O2F7","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"OC(C(C(C(F)(F)F)(F)F)(F)F)O","cmpd_inchi":"InChI=1S/C4H3F7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h1,12-13H","cmpd_inchikey":"GHXAOYAGFDREMN-UHFFFAOYSA-N","OH_k298":1.22e-13,"OH_uncert":0.21,"Cl_k298":5.8e-13,"Cl_uncert":0.34}
{"cmpd_name":"4-pentenenitrile","cmpd_mwt":81.12,"cmpd_formula":"C5H7N","cmpd_type":"nitrile","cmpd_smiles":"C=CCCC#N","cmpd_inchi":"InChI=1S/C5H7N/c1-2-3-4-5-6/h2H,1,3-4H2","cmpd_inchikey":"CFEYBLWMNFZOPB-UHFFFAOYSA-N","OH_k298":2.94e-11,"OH_uncert":0.21,"Cl_k298":2.66e-10,"Cl_uncert":0.15}
{"cmpd_name":"(E)-3-pentenenitrile","cmpd_mwt":81.12,"cmpd_formula":"C5H7N","cmpd_type":"nitrile","cmpd_smiles":"C/C=C/CC#N","cmpd_inchi":"InChI=1S/C5H7N/c1-2-3-4-5-6/h2-3H,4H2,1H3","cmpd_inchikey":"UVKXJAUUKPDDNW-UHFFFAOYSA-N","OH_k298":5.05e-11,"OH_uncert":0.22,"Cl_k298":2.6e-10,"Cl_uncert":0.1}
{"cmpd_name":"2-methyl-3-butyn-2-ol","cmpd_mwt":84.12,"cmpd_formula":"C5H8O","cmpd_type":"unsaturated alcohol","cmpd_smiles":"C#CC(O)(C)C","cmpd_inchi":"InChI=1S/C5H8O/c1-4-5(2,3)6/h1,6H,2-3H3","cmpd_inchikey":"CEBKHWWANWSNTI-UHFFFAOYSA-N","Cl_k298":3.5e-10,"Cl_uncert":0.4}
{"cmpd_name":"2-methyl-3-buten-1-ol","cmpd_mwt":86.13,"cmpd_formula":"C5H10O","cmpd_type":"unsaturated alcohol","cmpd_smiles":"CC(C=C)CO","cmpd_inchi":"InChI=1S/C5H10O/c1-3-5(2)4-6/h3,5-6H,1,4H2,2H3","cmpd_inchikey":"NVGOATMUHKIQQG-UHFFFAOYSA-N","O3_k298":3.74e-18,"O3_uncert":0.2,"Cl_k298":3.63e-10,"Cl_uncert":0.35}
{"cmpd_name":"4-penten-2-ol","cmpd_mwt":86.13,"cmpd_formula":"C5H10O","cmpd_type":"unsaturated alcohol","cmpd_smiles":"CC(CC=C)O","cmpd_inchi":"InChI=1S/C5H10O/c1-3-4-5(2)6/h3,5-6H,1,4H2,2H3","cmpd_inchikey":"ZHZCYWWNFQUZOR-UHFFFAOYSA-N","O3_k298":5.14e-18,"O3_uncert":0.15,"Cl_k298":3.75e-10,"Cl_uncert":0.35}
{"cmpd_name":"4-methyl-2H-furan-5-one","cmpd_mwt":98.1,"cmpd_formula":"C5H6O2","cmpd_type":"unsaturated ester","cmpd_smiles":"O=C1OCC=C1C","cmpd_inchi":"InChI=1S/C5H6O2/c1-4-2-3-7-5(4)6/h2H,3H2,1H3","cmpd_inchikey":"VGHBEMPMIVEGJP-UHFFFAOYSA-N","OH_k298":1.26e-11,"OH_uncert":0.1,"O3_k298":5.42e-19,"O3_uncert":0.23,"Cl_k298":1.61e-10,"Cl_uncert":0.11}
{"cmpd_name":"methyl-3-butenoate","cmpd_mwt":100.12,"cmpd_formula":"C5H8O2","cmpd_type":"unsaturated ester","cmpd_smiles":"COC(=O)CC=C","cmpd_inchi":"InChI=1S/C5H8O2/c1-3-4-5(6)7-2/h3H,1,4H2,2H3","cmpd_inchikey":"GITITJADGZYSRL-UHFFFAOYSA-N","OH_k298":3.29e-11,"OH_uncert":0.18,"OH_A":2e-12,"OH_B":-834,"OH_t_low":288,"OH_t_high":314,"Cl_k298":2.1e-10,"Cl_uncert":0.17}
{"cmpd_name":"2,3-pentanedione","cmpd_mwt":100.12,"cmpd_formula":"C5H8O2","cmpd_type":"alpha-dicarbonyl","cmpd_smiles":"CCC(=O)C(=O)C","cmpd_inchi":"InChI=1S/C5H8O2/c1-3-5(7)4(2)6/h3H2,1-2H3","cmpd_inchikey":"TZMFJUDUGYTVRY-UHFFFAOYSA-N","OH_k298":2.66e-12,"OH_uncert":0.4,"OH_A":9.08e-11,"OH_B":1052,"OH_t_low":301,"OH_t_high":338,"Cl_k298":1.6e-11,"Cl_uncert":0.13}
{"cmpd_name":"2-methylpropyl formate","cmpd_mwt":102.13,"cmpd_formula":"C5H10O2","cmpd_type":"ester","cmpd_smiles":"O=COCC(C)C","cmpd_inchi":"InChI=1S/C5H10O2/c1-5(2)3-7-4-6/h4-5H,3H2,1-2H3","cmpd_inchikey":"AVMSWPWPYJVYKY-UHFFFAOYSA-N","OH_k298":3.17e-12,"OH_uncert":0.1,"OH_A":8.38e-13,"OH_B":-398,"OH_t_low":243,"OH_t_high":373,"Cl_k298":7.6e-11,"Cl_uncert":0.14}
{"cmpd_name":"1-methoxy-2-butanol","cmpd_mwt":104.15,"cmpd_formula":"C5H12O2","cmpd_type":"alcohol or glycol ether","cmpd_smiles":"COCC(CC)O","cmpd_inchi":"InChI=1S/C5H12O2/c1-3-5(6)4-7-2/h5-6H,3-4H2,1-2H3","cmpd_inchikey":"CSZZMFWKAQEMPB-UHFFFAOYSA-N","OH_k298":2.19e-11,"OH_uncert":0.11,"Cl_k298":2.79e-10,"Cl_uncert":0.1}
{"cmpd_name":"dimethyl malonate","cmpd_mwt":132.11,"cmpd_formula":"C5H8O4","cmpd_type":"ester","cmpd_smiles":"COC(=O)CC(=O)OC","cmpd_inchi":"InChI=1S/C5H8O4/c1-8-4(6)3-5(7)9-2/h3H2,1-2H3","cmpd_inchikey":"BEPAFCGSDWSTEL-UHFFFAOYSA-N","Cl_k298":3.8e-12,"Cl_uncert":0.11}
{"cmpd_name":"2-nitrooxy-1-pentanol","cmpd_mwt":149.15,"cmpd_formula":"C5H11NO4","cmpd_type":"hydroxy nitrate","cmpd_smiles":"CCCC(O[N+](=O)[O-])CO","cmpd_inchi":"InChI=1S/C5H11NO4/c1-2-3-5(4-7)10-6(8)9/h5,7H,2-4H2,1H3","cmpd_inchikey":"VVLSYMLJBKJHQI-UHFFFAOYSA-N","OH_k298":4.9e-12,"OH_uncert":0.18,"Cl_k298":1.59e-11,"Cl_uncert":0.3}
{"cmpd_name":"allyl trifluoroacetate","cmpd_mwt":154.09,"cmpd_formula":"C5H5O2F3","cmpd_type":"unsaturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"C=CCOC(=O)C(F)(F)F","cmpd_inchi":"InChI=1S/C5H5F3O2/c1-2-3-10-4(9)5(6,7)8/h2H,1,3H2","cmpd_inchikey":"XIVPVSIDXBTZLM-UHFFFAOYSA-N","OH_k298":9.27e-12,"OH_uncert":0.41,"Cl_k298":1.75e-10,"Cl_uncert":0.12}
{"cmpd_name":"2,2,2-trifluoroethylacrylate","cmpd_mwt":154.09,"cmpd_formula":"C5H5O2F3","cmpd_type":"unsaturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"C=CC(=O)OCC(F)(F)F","cmpd_inchi":"InChI=1S/C5H5F3O2/c1-2-4(9)10-3-5(6,7)8/h2H,1,3H2","cmpd_inchikey":"VBHXIMACZBQHPX-UHFFFAOYSA-N","OH_k298":1.33e-11,"OH_uncert":0.15,"Cl_k298":2.41e-10,"Cl_uncert":0.24}
{"cmpd_name":"3,3,4,4,5,5,5-heptafluoro-1-pentene","cmpd_mwt":196.07,"cmpd_formula":"C5H3F7","cmpd_type":"unsaturated halogen-containing hydrocarbon (multiple halogens)","cmpd_smiles":"C=CC(C(C(F)(F)F)(F)F)(F)F","cmpd_inchi":"InChI=1S/C5H3F7/c1-2-3(6,7)4(8,9)5(10,11)12/h2H,1H2","cmpd_inchikey":"LQAPOTKKMIZDGP-UHFFFAOYSA-N","OH_k298":1.24e-12,"OH_uncert":0.11,"OH_A":7.4e-13,"OH_B":-161,"OH_t_low":263,"OH_t_high":358,"Cl_k298":1.01e-10,"Cl_uncert":0.15}
{"cmpd_name":"perfluoro-n-butyl formate","cmpd_mwt":264.05,"cmpd_formula":"C5HO2F9","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"O=COC(C(C(C(F)(F)F)(F)F)(F)F)(F)F","cmpd_inchi":"InChI=1S/C5HF9O2/c6-2(7,4(10,11)12)3(8,9)5(13,14)16-1-15/h1H","cmpd_inchikey":"CQQUGDTXUQIHTM-UHFFFAOYSA-N","OH_k298":1.71e-14,"OH_uncert":0.19,"Cl_k298":1.4e-14,"Cl_uncert":0.36}
{"cmpd_name":"2,2,3,3,4,4,5,5,5-nonafluoropentane-1,1-diol","cmpd_mwt":266.06,"cmpd_formula":"C5H3O2F9","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"OC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)O","cmpd_inchi":"InChI=1S/C5H3F9O2/c6-2(7,1(15)16)3(8,9)4(10,11)5(12,13)14/h1,15-16H","cmpd_inchikey":"OKBXLDZUHBWJBK-UHFFFAOYSA-N","OH_k298":1.22e-13,"OH_uncert":0.21,"Cl_k298":5.8e-13,"Cl_uncert":0.34}
{"cmpd_name":"(Z/E)-4-methyl-2-pentene","cmpd_mwt":84.16,"cmpd_formula":"C6H12","cmpd_type":"acyclic internal monoalkene","cmpd_smiles":"CC=CC(C)C","cmpd_inchi":"InChI=1S/C6H12/c1-4-5-6(2)3/h4-6H,1-3H3","cmpd_inchikey":"LGAQJENWWYGFSN-UHFFFAOYSA-N","Cl_k298":4.11e-10,"Cl_uncert":0.13}
{"cmpd_name":"(E,E)-2,4-hexadienal","cmpd_mwt":96.13,"cmpd_formula":"C6H8O","cmpd_type":"unsaturated aldehyde","cmpd_smiles":"C/C=C/C=C/C=O","cmpd_inchi":"InChI=1S/C6H8O/c1-2-3-4-5-6-7/h2-6H,1H3/b3-2+,5-4+","cmpd_inchikey":"BATOPAZDIZEVQF-MQQKCMAXSA-N","OH_k298":6.36e-11,"OH_uncert":0.15,"NO3_k298":1.34e-12,"NO3_uncert":0.5,"Cl_k298":3.98e-10,"Cl_uncert":0.11}
{"cmpd_name":"hexanenitrile","cmpd_mwt":97.16,"cmpd_formula":"C6H11N","cmpd_type":"nitrile","cmpd_smiles":"CCCCCC#N","cmpd_inchi":"InChI=1S/C6H11N/c1-2-3-4-5-6-7/h2-5H2,1H3","cmpd_inchikey":"AILKHAQXUAOOFU-UHFFFAOYSA-N","OH_k298":2.84e-12,"OH_uncert":0.23,"Cl_k298":1.34e-10,"Cl_uncert":0.16}
{"cmpd_name":"2-methylcyclopentanone","cmpd_mwt":98.14,"cmpd_formula":"C6H10O","cmpd_type":"ketone","cmpd_smiles":"O=C1CCCC1C","cmpd_inchi":"InChI=1S/C6H10O/c1-5-3-2-4-6(5)7/h5H,2-4H2,1H3","cmpd_inchikey":"ZIXLDMFVRPABBX-UHFFFAOYSA-N","Cl_k298":1.52e-10,"Cl_uncert":0.1}
{"cmpd_name":"(E/Z)-2-hexenal","cmpd_mwt":98.14,"cmpd_formula":"C6H10O","cmpd_type":"unsaturated aldehyde","cmpd_smiles":"CCCC=CC=O","cmpd_inchi":"InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3","cmpd_inchikey":"MBDOYVRWFFCFHM-UHFFFAOYSA-N","Cl_k298":1.9e-10,"Cl_uncert":0.42}
{"cmpd_name":"2-methyl-3-pentanone","cmpd_mwt":100.16,"cmpd_formula":"C6H12O","cmpd_type":"ketone","cmpd_smiles":"CCC(=O)C(C)C","cmpd_inchi":"InChI=1S/C6H12O/c1-4-6(7)5(2)3/h5H,4H2,1-3H3","cmpd_inchikey":"HYTRYEXINDDXJK-UHFFFAOYSA-N","OH_k298":3.49e-12,"OH_uncert":0.1,"OH_A":2.33e-12,"OH_B":-127.4,"OH_n":0,"OH_t_low":263,"OH_t_high":373,"Cl_k298":1.07e-10,"Cl_uncert":0.24}
{"cmpd_name":"vinyl butanoate","cmpd_mwt":114.14,"cmpd_formula":"C6H10O2","cmpd_type":"unsaturated ester","cmpd_smiles":"CCCC(=O)OC=C","cmpd_inchi":"InChI=1S/C6H10O2/c1-3-5-6(7)8-4-2/h4H,2-3,5H2,1H3","cmpd_inchikey":"MEGHWIAOTJPCHQ-UHFFFAOYSA-N","OH_k298":2.61e-11,"OH_uncert":0.12,"Cl_k298":2.48e-10,"Cl_uncert":0.36}
{"cmpd_name":"methyl 2-methylbutanoate","cmpd_mwt":116.16,"cmpd_formula":"C6H12O2","cmpd_type":"ester","cmpd_smiles":"CCC(C(=O)OC)C","cmpd_inchi":"InChI=1S/C6H12O2/c1-4-5(2)6(7)8-3/h5H,4H2,1-3H3","cmpd_inchikey":"OCWLYWIFNDCWRZ-UHFFFAOYSA-N","OH_k298":3.78e-12,"OH_uncert":0.22,"Cl_k298":9e-11,"Cl_uncert":0.3}
{"cmpd_name":"ethyl 2-methylpropanoate","cmpd_mwt":116.16,"cmpd_formula":"C6H12O2","cmpd_type":"ester","cmpd_smiles":"CCOC(=O)C(C)C","cmpd_inchi":"InChI=1S/C6H12O2/c1-4-8-6(7)5(2)3/h5H,4H2,1-3H3","cmpd_inchikey":"WDAXFOBOLVPGLV-UHFFFAOYSA-N","Cl_k298":6.08e-11,"Cl_uncert":0.11}
{"cmpd_name":"methyl 3-methylbutanoate","cmpd_mwt":116.16,"cmpd_formula":"C6H12O2","cmpd_type":"ester","cmpd_smiles":"COC(=O)CC(C)C","cmpd_inchi":"InChI=1S/C6H12O2/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3","cmpd_inchikey":"OQAGVSWESNCJJT-UHFFFAOYSA-N","Cl_k298":8.07e-11,"Cl_uncert":0.14}
{"cmpd_name":"2-chlorophenol","cmpd_mwt":128.56,"cmpd_formula":"C6H5OCl","cmpd_type":"aromatic halogen-containing oxygenate (halogens separated)","cmpd_smiles":"Oc1ccccc1Cl","cmpd_inchi":"InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H","cmpd_inchikey":"ISPYQTSUDJAMAB-UHFFFAOYSA-N","Cl_k298":5.9e-12,"Cl_uncert":0.25}
{"cmpd_name":"2-nitrophenol","cmpd_mwt":139.11,"cmpd_formula":"C6H5NO3","cmpd_type":"nitrophenol","cmpd_smiles":"[O-][N+](=O)c1ccccc1O","cmpd_inchi":"InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H","cmpd_inchikey":"IQUPABOKLQSFBK-UHFFFAOYSA-N","Cl_k298":6.8e-12,"Cl_uncert":0.34}
{"cmpd_name":"bromobenzene","cmpd_mwt":157.01,"cmpd_formula":"C6H5Br","cmpd_type":"aromatic halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"Brc1ccccc1","cmpd_inchi":"InChI=1S/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H","cmpd_inchikey":"QARVLSVVCXYDNA-UHFFFAOYSA-N","OH_k298":9.15e-13,"OH_uncert":0.11,"Cl_k298":1.32e-11,"Cl_uncert":0.15}
{"cmpd_name":"diethyl ethylphosphonate","cmpd_mwt":166.16,"cmpd_formula":"C6H15O3P","cmpd_type":"unclassified","cmpd_smiles":"CCP(=O)(OCC)OCC","cmpd_inchi":"InChI=1S/C6H15O3P/c1-4-8-10(7,6-3)9-5-2/h4-6H2,1-3H3","cmpd_inchikey":"AATNZNJRDOVKDD-UHFFFAOYSA-N","OH_k298":4.78e-11,"OH_uncert":0.35,"OH_A":2e-13,"OH_B":-1632.12751,"OH_t_low":298,"OH_t_high":348,"Cl_k298":6.6e-10,"Cl_uncert":0.1,"Cl_A":5.27e-11,"Cl_B":-765,"Cl_t_low":298,"Cl_t_high":352}
{"cmpd_name":"2,2,2-trifluoroethylmethacrylate","cmpd_mwt":168.11,"cmpd_formula":"C6H7O2F3","cmpd_type":"unsaturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"O=C(C(=C)C)OCC(F)(F)F","cmpd_inchi":"InChI=1S/C6H7F3O2/c1-4(2)5(10)11-3-6(7,8)9/h1,3H2,2H3","cmpd_inchikey":"QTKPMCIBUROOGY-UHFFFAOYSA-N","OH_k298":2.27e-11,"OH_uncert":0.27,"Cl_k298":2.22e-10,"Cl_uncert":0.2}
{"cmpd_name":"2,2,2-trifluoroethyl butanoate","cmpd_mwt":170.13,"cmpd_formula":"C6H9O2F3","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"CCCC(=O)OCC(F)(F)F","cmpd_inchi":"InChI=1S/C6H9F3O2/c1-2-3-5(10)11-4-6(7,8)9/h2-4H2,1H3","cmpd_inchikey":"DEXWRCYOMLUJRF-UHFFFAOYSA-N","OH_k298":1.3e-12,"OH_uncert":0.23,"Cl_k298":5.02e-11,"Cl_uncert":0.23,"Cl_A":1.13e-12,"Cl_B":-1132,"Cl_n":2.6,"Cl_t_low":268,"Cl_t_high":343}
{"cmpd_name":"triethyl phosphate","cmpd_mwt":182.15,"cmpd_formula":"C6H15O4P","cmpd_type":"unclassified","cmpd_smiles":"CCOP(=O)(OCC)OCC","cmpd_inchi":"InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3","cmpd_inchikey":"DQWPFSLDHJDLRL-UHFFFAOYSA-N","OH_k298":4.68e-11,"OH_uncert":0.17,"OH_A":2e-13,"OH_B":-1625.09756,"OH_t_low":298,"OH_t_high":347,"Cl_k298":6.4e-10,"Cl_uncert":0.1,"Cl_A":5.23e-11,"Cl_B":-736,"Cl_t_low":298,"Cl_t_high":352}
{"cmpd_name":"1,1,1,3,3,3-hexafluoroisopropylacrylate","cmpd_mwt":222.09,"cmpd_formula":"C6H4O2F6","cmpd_type":"unsaturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"C=CC(=O)OC(C(F)(F)F)C(F)(F)F","cmpd_inchi":"InChI=1S/C6H4F6O2/c1-2-3(13)14-4(5(7,8)9)6(10,11)12/h2,4H,1H2","cmpd_inchikey":"MNSWITGNWZSAMC-UHFFFAOYSA-N","OH_k298":1.27e-11,"OH_uncert":0.16,"Cl_k298":1.39e-10,"Cl_uncert":0.24}
{"cmpd_name":"3,3,4,4,5,5,6,6,6-nonafluoro-1-hexene","cmpd_mwt":246.07,"cmpd_formula":"C6H3F9","cmpd_type":"unsaturated halogen-containing hydrocarbon (multiple halogens)","cmpd_smiles":"C=CC(C(C(C(F)(F)F)(F)F)(F)F)(F)F","cmpd_inchi":"InChI=1S/C6H3F9/c1-2-3(7,8)4(9,10)5(11,12)6(13,14)15/h2H,1H2","cmpd_inchikey":"GVEUEBXMTMZVSD-UHFFFAOYSA-N","OH_k298":1.29e-12,"OH_uncert":0.15,"OH_A":8.09e-13,"OH_B":-139,"OH_t_low":270,"OH_t_high":330,"O3_k298":2e-19,"O3_uncert":0.3,"Cl_k298":9.38e-11,"Cl_uncert":0.15}
{"cmpd_name":"1,1,2,2-tetrafluoro-1-methoxy-2-(1,1,2,2-tetrafluoro-2-methoxyethoxy)ethane","cmpd_mwt":278.1,"cmpd_formula":"C6H6O3F8","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"COC(C(OC(C(OC)(F)F)(F)F)(F)F)(F)F","cmpd_inchi":"InChI=1S/C6H6F8O3/c1-15-3(7,8)5(11,12)17-6(13,14)4(9,10)16-2/h1-2H3","cmpd_inchikey":"SOTHGFWOXYVWFW-UHFFFAOYSA-N","Cl_k298":3.7e-13,"Cl_uncert":0.3}
{"cmpd_name":"perfluoro-n-pentyl formate","cmpd_mwt":314.05,"cmpd_formula":"C6HO2F11","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"O=COC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F","cmpd_inchi":"InChI=1S/C6HF11O2/c7-2(8,3(9,10)5(13,14)15)4(11,12)6(16,17)19-1-18/h1H","cmpd_inchikey":"PXGWZUUEKVVNOO-UHFFFAOYSA-N","Cl_k298":1.4e-14,"Cl_uncert":0.36}
{"cmpd_name":"2-methylhexane","cmpd_mwt":100.2,"cmpd_formula":"C7H16","cmpd_type":"branched alkane","cmpd_smiles":"CCCCC(C)C","cmpd_inchi":"InChI=1S/C7H16/c1-4-5-6-7(2)3/h7H,4-6H2,1-3H3","cmpd_inchikey":"GXDHCNNESPLIKD-UHFFFAOYSA-N","OH_k298":6.69e-12,"OH_uncert":0.1,"OH_A":2.55e-12,"OH_B":-289,"OH_n":1.56,"OH_t_low":230,"OH_t_high":385,"Cl_k298":3.38e-10,"Cl_uncert":0.2}
{"cmpd_name":"cycloheptanone","cmpd_mwt":112.17,"cmpd_formula":"C7H12O","cmpd_type":"ketone","cmpd_smiles":"O=C1CCCCCC1","cmpd_inchi":"InChI=1S/C7H12O/c8-7-5-3-1-2-4-6-7/h1-6H2","cmpd_inchikey":"CGZZMOTZOONQIA-UHFFFAOYSA-N","OH_k298":1e-11,"OH_uncert":0.25,"Cl_k298":2.43e-10,"Cl_uncert":0.15}
{"cmpd_name":"2-methylcyclohexanone","cmpd_mwt":112.17,"cmpd_formula":"C7H12O","cmpd_type":"ketone","cmpd_smiles":"CC1CCCCC1=O","cmpd_inchi":"InChI=1S/C7H12O/c1-6-4-2-3-5-7(6)8/h6H,2-5H2,1H3","cmpd_inchikey":"LFSAPCRASZRSKS-UHFFFAOYSA-N","Cl_k298":1.12e-10,"Cl_uncert":0.1}
{"cmpd_name":"3-hepten-1-ol","cmpd_mwt":114.19,"cmpd_formula":"C7H14O","cmpd_type":"unsaturated alcohol","cmpd_smiles":"CCCC=CCCO","cmpd_inchi":"InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h4-5,8H,2-3,6-7H2,1H3","cmpd_inchikey":"SDZQUCJFTUULJX-UHFFFAOYSA-N","Cl_k298":3.8e-10,"Cl_uncert":0.23}
{"cmpd_name":"allyl butanoate","cmpd_mwt":128.17,"cmpd_formula":"C7H12O2","cmpd_type":"unsaturated ester","cmpd_smiles":"CCCC(=O)OCC=C","cmpd_inchi":"InChI=1S/C7H12O2/c1-3-5-7(8)9-6-4-2/h4H,2-3,5-6H2,1H3","cmpd_inchikey":"RMZIOVJHUJAAEY-UHFFFAOYSA-N","OH_k298":2.89e-11,"OH_uncert":0.11,"Cl_k298":2.25e-10,"Cl_uncert":0.43}
{"cmpd_name":"(E)-ethyl tiglate","cmpd_mwt":128.17,"cmpd_formula":"C7H12O2","cmpd_type":"unsaturated ester","cmpd_smiles":"CCOC(=O)/C(=C/C)/C","cmpd_inchi":"InChI=1S/C7H12O2/c1-4-6(3)7(8)9-5-2/h4H,5H2,1-3H3/b6-4+","cmpd_inchikey":"OAPHLAAOJMTMLY-GQCTYLIASA-N","OH_k298":8.44e-11,"OH_uncert":0.15,"OH_A":1.46e-11,"OH_B":-522,"OH_t_low":270,"OH_t_high":330,"Cl_k298":2.53e-10,"Cl_uncert":0.14}
{"cmpd_name":"(Z)-3-hexenylformate","cmpd_mwt":128.17,"cmpd_formula":"C7H12O2","cmpd_type":"unsaturated ester","cmpd_smiles":"CC/C=C\\CCOC=O","cmpd_inchi":"InChI=1S/C7H12O2/c1-2-3-4-5-6-9-7-8/h3-4,7H,2,5-6H2,1H3/b4-3-","cmpd_inchikey":"XJHQVZQZUGLZLS-ARJAWSKDSA-N","OH_k298":4.61e-11,"OH_uncert":0.15,"O3_k298":4.06e-17,"O3_uncert":0.2,"Cl_k298":2.45e-10,"Cl_uncert":0.12}
{"cmpd_name":"methyl 2-methylpentanoate","cmpd_mwt":130.18,"cmpd_formula":"C7H14O2","cmpd_type":"ester","cmpd_smiles":"CCCC(C(=O)OC)C","cmpd_inchi":"InChI=1S/C7H14O2/c1-4-5-6(2)7(8)9-3/h6H,4-5H2,1-3H3","cmpd_inchikey":"ZTULNMNIVVMLIU-UHFFFAOYSA-N","Cl_k298":1.4e-10,"Cl_uncert":0.11}
{"cmpd_name":"n-propyl isobutyrate","cmpd_mwt":130.18,"cmpd_formula":"C7H14O2","cmpd_type":"ester","cmpd_smiles":"CCCOC(=O)C(C)C","cmpd_inchi":"InChI=1S/C7H14O2/c1-4-5-9-7(8)6(2)3/h6H,4-5H2,1-3H3","cmpd_inchikey":"AZFUASHXSOTBNU-UHFFFAOYSA-N","OH_k298":4.59e-12,"OH_uncert":0.12,"OH_A":1.48e-12,"OH_B":-347,"OH_t_low":298,"OH_t_high":373,"Cl_k298":1.12e-10,"Cl_uncert":0.16}
{"cmpd_name":"ethyl 2,2-dimethylpropanoate","cmpd_mwt":130.18,"cmpd_formula":"C7H14O2","cmpd_type":"ester","cmpd_smiles":"CCOC(=O)C(C)(C)C","cmpd_inchi":"InChI=1S/C7H14O2/c1-5-9-6(8)7(2,3)4/h5H2,1-4H3","cmpd_inchikey":"HHEIMYAXCOIQCJ-UHFFFAOYSA-N","Cl_k298":5.35e-11,"Cl_uncert":0.1}
{"cmpd_name":"ethyl 2-methylbutanoate","cmpd_mwt":130.18,"cmpd_formula":"C7H14O2","cmpd_type":"ester","cmpd_smiles":"CCOC(=O)C(CC)C","cmpd_inchi":"InChI=1S/C7H14O2/c1-4-6(3)7(8)9-5-2/h6H,4-5H2,1-3H3","cmpd_inchikey":"HCRBXQFHJMCTLF-UHFFFAOYSA-N","Cl_k298":1.41e-10,"Cl_uncert":0.1}
{"cmpd_name":"ethyl 3-methylbutanoate","cmpd_mwt":130.18,"cmpd_formula":"C7H14O2","cmpd_type":"ester","cmpd_smiles":"CCOC(=O)CC(C)C","cmpd_inchi":"InChI=1S/C7H14O2/c1-4-9-7(8)5-6(2)3/h6H,4-5H2,1-3H3","cmpd_inchikey":"PPXUHEORWJQRHJ-UHFFFAOYSA-N","Cl_k298":1.25e-10,"Cl_uncert":0.11}
{"cmpd_name":"2-heptyl nitrate","cmpd_mwt":161.2,"cmpd_formula":"C7H15NO3","cmpd_type":"nitrate","cmpd_smiles":"[O-][N+](=O)OC(CCCCC)C","cmpd_inchi":"InChI=1S/C7H15NO3/c1-3-4-5-6-7(2)11-8(9)10/h7H,3-6H2,1-2H3","cmpd_inchikey":"HHXLSUKHLTZWKR-UHFFFAOYSA-N","Cl_k298":2.64e-10,"Cl_uncert":0.3}
{"cmpd_name":"1,1,1,3,3,3-hexafluoroisopropylmethacrylate","cmpd_mwt":236.11,"cmpd_formula":"C7H6O2F6","cmpd_type":"unsaturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"O=C(C(=C)C)OC(C(F)(F)F)C(F)(F)F","cmpd_inchi":"InChI=1S/C7H6F6O2/c1-3(2)4(14)15-5(6(8,9)10)7(11,12)13/h5H,1H2,2H3","cmpd_inchikey":"FMQPBWHSNCRVQJ-UHFFFAOYSA-N","OH_k298":1.6e-11,"OH_uncert":0.15,"Cl_k298":2.44e-10,"Cl_uncert":0.21}
{"cmpd_name":"2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanal","cmpd_mwt":348.06,"cmpd_formula":"C7HOF13","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"O=CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F","cmpd_inchi":"InChI=1S/C7HF13O/c8-2(9,1-21)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h1H","cmpd_inchikey":"YYYONDXERNIFKX-UHFFFAOYSA-N","Cl_k298":1.75e-12,"Cl_uncert":0.4}
{"cmpd_name":"1,1,1,2,2,3,4,5,5,5-decafluoro-3-methoxy-4-(trifluoromethyl)pentane","cmpd_mwt":350.08,"cmpd_formula":"C7H3OF13","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"COC(C(C(F)(F)F)(C(F)(F)F)F)(C(C(F)(F)F)(F)F)F","cmpd_inchi":"InChI=1S/C7H3F13O/c1-21-4(11,3(9,10)7(18,19)20)2(8,5(12,13)14)6(15,16)17/h1H3","cmpd_inchikey":"QKAGYSDHEJITFV-UHFFFAOYSA-N","OH_k298":1.1e-14,"OH_uncert":0.32,"OH_A":5.6e-13,"OH_B":1186,"OH_t_low":271,"OH_t_high":333,"Cl_k298":1.5e-13,"Cl_uncert":0.2,"Cl_A":3.8e-12,"Cl_B":968,"Cl_t_low":271,"Cl_t_high":333}
{"cmpd_name":"cyclooctanone","cmpd_mwt":126.2,"cmpd_formula":"C8H14O","cmpd_type":"ketone","cmpd_smiles":"O=C1CCCCCCC1","cmpd_inchi":"InChI=1S/C8H14O/c9-8-6-4-2-1-3-5-7-8/h1-7H2","cmpd_inchikey":"IIRFCWANHMSDCG-UHFFFAOYSA-N","OH_k298":1.61e-11,"OH_uncert":0.25,"Cl_k298":2.97e-10,"Cl_uncert":0.1}
{"cmpd_name":"2-ethylhexanal","cmpd_mwt":128.21,"cmpd_formula":"C8H16O","cmpd_type":"aldehyde","cmpd_smiles":"CCCCC(C=O)CC","cmpd_inchi":"InChI=1S/C8H16O/c1-3-5-6-8(4-2)7-9/h7-8H,3-6H2,1-2H3","cmpd_inchikey":"LGYNIFWIKSEESD-UHFFFAOYSA-N","Cl_k298":3.1e-10,"Cl_uncert":0.29}
{"cmpd_name":"3-octen-1-ol","cmpd_mwt":128.21,"cmpd_formula":"C8H16O","cmpd_type":"unsaturated alcohol","cmpd_smiles":"CCCCC=CCCO","cmpd_inchi":"InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h5-6,9H,2-4,7-8H2,1H3","cmpd_inchikey":"YDXQPTHHAPCTPP-UHFFFAOYSA-N","Cl_k298":4.13e-10,"Cl_uncert":0.16}
{"cmpd_name":"(E)-2-hexenyl acetate","cmpd_mwt":142.2,"cmpd_formula":"C8H14O2","cmpd_type":"unsaturated ester","cmpd_smiles":"CCC/C=C/COC(=O)C","cmpd_inchi":"InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h5-6H,3-4,7H2,1-2H3/b6-5+","cmpd_inchikey":"HRHOWZHRCRZVCU-AATRIKPKSA-N","OH_k298":6.88e-11,"OH_uncert":0.2,"Cl_k298":3.1e-10,"Cl_uncert":0.36}
{"cmpd_name":"methyl cyclohexanecarboxylate","cmpd_mwt":142.2,"cmpd_formula":"C8H14O2","cmpd_type":"ester","cmpd_smiles":"COC(=O)C1CCCCC1","cmpd_inchi":"InChI=1S/C8H14O2/c1-10-8(9)7-5-3-2-4-6-7/h7H,2-6H2,1H3","cmpd_inchikey":"ZQWPRMPSCMSAJU-UHFFFAOYSA-N","Cl_k298":2.87e-10,"Cl_uncert":0.3}
{"cmpd_name":"ethyl 2-methylpentanoate","cmpd_mwt":144.21,"cmpd_formula":"C8H16O2","cmpd_type":"ester","cmpd_smiles":"CCCC(C(=O)OCC)C","cmpd_inchi":"InChI=1S/C8H16O2/c1-4-6-7(3)8(9)10-5-2/h7H,4-6H2,1-3H3","cmpd_inchikey":"HZPKNSYIDSNZKW-UHFFFAOYSA-N","Cl_k298":1.72e-10,"Cl_uncert":0.11}
{"cmpd_name":"methyl n-heptanoate","cmpd_mwt":144.21,"cmpd_formula":"C8H16O2","cmpd_type":"ester","cmpd_smiles":"CCCCCCC(=O)OC","cmpd_inchi":"InChI=1S/C8H16O2/c1-3-4-5-6-7-8(9)10-2/h3-7H2,1-2H3","cmpd_inchikey":"XNCNNDVCAUWAIT-UHFFFAOYSA-N","Cl_k298":1.35e-10,"Cl_uncert":0.3}
{"cmpd_name":"2,3-dimethoxyphenol","cmpd_mwt":154.16,"cmpd_formula":"C8H10O3","cmpd_type":"aromatic oxygenate","cmpd_smiles":"COc1c(OC)cccc1O","cmpd_inchi":"InChI=1S/C8H10O3/c1-10-7-5-3-4-6(9)8(7)11-2/h3-5,9H,1-2H3","cmpd_inchikey":"QSZCGGBDNYTQHH-UHFFFAOYSA-N","OH_k298":7.49e-11,"OH_uncert":0.11,"Cl_k298":4.73e-10,"Cl_uncert":0.22}
{"cmpd_name":"3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-octene","cmpd_mwt":346.09,"cmpd_formula":"C8H3F13","cmpd_type":"unsaturated halogen-containing hydrocarbon (multiple halogens)","cmpd_smiles":"C=CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F","cmpd_inchi":"InChI=1S/C8H3F13/c1-2-3(9,10)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h2H,1H2","cmpd_inchikey":"FYQFWFHDPNXORA-UHFFFAOYSA-N","OH_k298":1.39e-12,"OH_uncert":0.15,"OH_A":1.25e-12,"OH_B":-31,"OH_t_low":270,"OH_t_high":330,"O3_k298":2e-19,"O3_uncert":0.3,"Cl_k298":9.51e-11,"Cl_uncert":0.15}
{"cmpd_name":"1,1,2,2-tetrafluoro-1-methoxy-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-methoxyethoxy)ethoxy]ethane","cmpd_mwt":394.11,"cmpd_formula":"C8H6O4F12","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"COC(C(OC(C(OC(C(OC)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F","cmpd_inchi":"InChI=1S/C8H6F12O4/c1-21-3(9,10)5(13,14)23-7(17,18)8(19,20)24-6(15,16)4(11,12)22-2/h1-2H3","cmpd_inchikey":"UMMJPMFAQHCBNY-UHFFFAOYSA-N","Cl_k298":3.7e-13,"Cl_uncert":0.3}
{"cmpd_name":"perfluoro-n-heptyl formate","cmpd_mwt":414.07,"cmpd_formula":"C8HO2F15","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"O=COC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F","cmpd_inchi":"InChI=1S/C8HF15O2/c9-2(10,3(11,12)5(15,16)7(19,20)21)4(13,14)6(17,18)8(22,23)25-1-24/h1H","cmpd_inchikey":"HWSQDOAJHVEAHU-UHFFFAOYSA-N","Cl_k298":1.4e-14,"Cl_uncert":0.36}
{"cmpd_name":"1-ethyl-2-methoxybenzene","cmpd_mwt":136.19,"cmpd_formula":"C9H12O","cmpd_type":"aromatic ether","cmpd_smiles":"COc1ccccc1CC","cmpd_inchi":"InChI=1S/C9H12O/c1-3-8-6-4-5-7-9(8)10-2/h4-7H,3H2,1-2H3","cmpd_inchikey":"NIEHEMAZEULEKB-UHFFFAOYSA-N","Cl_k298":1.2e-10,"Cl_uncert":0.2}
{"cmpd_name":"ethyl hexyl acrylate","cmpd_mwt":156.22,"cmpd_formula":"C9H16O2","cmpd_type":"unsaturated ester","cmpd_smiles":"CCCC(OC(=O)C=C)CC","cmpd_inchi":"InChI=1S/C9H16O2/c1-4-7-8(5-2)11-9(10)6-3/h6,8H,3-5,7H2,1-2H3","cmpd_inchikey":"PCLNQXZJUFRJSJ-UHFFFAOYSA-N","OH_k298":2.74e-11,"OH_uncert":0.1,"Cl_k298":3.57e-10,"Cl_uncert":0.1}
{"cmpd_name":"hexyl acrylate","cmpd_mwt":156.22,"cmpd_formula":"C9H16O2","cmpd_type":"unsaturated ester","cmpd_smiles":"CCCCCCOC(=O)C=C","cmpd_inchi":"InChI=1S/C9H16O2/c1-3-5-6-7-8-11-9(10)4-2/h4H,2-3,5-8H2,1H3","cmpd_inchikey":"LNMQRPPRQDGUDR-UHFFFAOYSA-N","OH_k298":2.28e-11,"OH_uncert":0.1,"Cl_k298":3.32e-10,"Cl_uncert":0.1}
{"cmpd_name":"cyclodecane","cmpd_mwt":140.27,"cmpd_formula":"C10H20","cmpd_type":"cyclic alkane","cmpd_smiles":"C1CCCCCCCCC1","cmpd_inchi":"InChI=1S/C10H20/c1-2-4-6-8-10-9-7-5-3-1/h1-10H2","cmpd_inchikey":"LMGZGXSXHCMSAA-UHFFFAOYSA-N","OH_k298":1.66e-11,"OH_uncert":0.25,"Cl_k298":5.13e-10,"Cl_uncert":0.1}
{"cmpd_name":"fenchone","cmpd_mwt":152.23,"cmpd_formula":"C10H16O","cmpd_type":"ketone","cmpd_smiles":"O=C1C2(C)CCC(C1(C)C)C2","cmpd_inchi":"InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3","cmpd_inchikey":"LHXDLQBQYFFVNW-UHFFFAOYSA-N","OH_k298":3.9e-12,"OH_uncert":0.23,"Cl_k298":1.86e-10,"Cl_uncert":0.16}
{"cmpd_name":"cyclodecanone","cmpd_mwt":154.25,"cmpd_formula":"C10H18O","cmpd_type":"ketone","cmpd_smiles":"O=C1CCCCCCCCC1","cmpd_inchi":"InChI=1S/C10H18O/c11-10-8-6-4-2-1-3-5-7-9-10/h1-9H2","cmpd_inchikey":"SXOZDDAFVJANJP-UHFFFAOYSA-N","OH_k298":2.14e-11,"OH_uncert":0.25,"Cl_k298":3.65e-10,"Cl_uncert":0.1}
{"cmpd_name":"fenchol","cmpd_mwt":154.25,"cmpd_formula":"C10H18O","cmpd_type":"alcohol or glycol","cmpd_smiles":"OC1C2(C)CCC(C1(C)C)C2","cmpd_inchi":"InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3","cmpd_inchikey":"IAIHUHQCLTYTSF-UHFFFAOYSA-N","OH_k298":2.49e-11,"OH_uncert":0.12,"Cl_k298":2.93e-10,"Cl_uncert":0.1}
{"cmpd_name":"borneol","cmpd_mwt":154.25,"cmpd_formula":"C10H18O","cmpd_type":"alcohol or glycol","cmpd_smiles":"OC1CC2C(C1(C)CC2)(C)C","cmpd_inchi":"InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3","cmpd_inchikey":"DTGKSKDOIYIVQL-UHFFFAOYSA-N","OH_k298":2.65e-11,"OH_uncert":0.12,"Cl_k298":2.72e-10,"Cl_uncert":0.1}
{"cmpd_name":"menthol","cmpd_mwt":156.27,"cmpd_formula":"C10H20O","cmpd_type":"alcohol or glycol","cmpd_smiles":"CC1CCC(C(C1)O)C(C)C","cmpd_inchi":"InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3","cmpd_inchikey":"NOOLISFMXDJSKH-UHFFFAOYSA-N","OH_k298":1.48e-11,"OH_uncert":0.21,"Cl_k298":3.4e-10,"Cl_uncert":0.1}
{"cmpd_name":"perfluoro-n-decyl formate","cmpd_mwt":564.09,"cmpd_formula":"C11HO2F21","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"O=COC(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F","cmpd_inchi":"InChI=1S/C11HF21O2/c12-2(13,4(16,17)6(20,21)8(24,25)10(28,29)30)3(14,15)5(18,19)7(22,23)9(26,27)11(31,32)34-1-33/h1H","cmpd_inchikey":"QMUMFXWUIWHARI-UHFFFAOYSA-N","Cl_k298":1.4e-14,"Cl_uncert":0.36}
{"cmpd_name":"chloromethyl cyanide","cmpd_mwt":75.5,"cmpd_formula":"C2H2NCl","cmpd_type":"nitrile","cmpd_smiles":"ClCC#N","cmpd_inchi":"InChI=1S/C2H2ClN/c3-1-2-4/h1H2","cmpd_inchikey":"RENMDAKOXSCIGH-UHFFFAOYSA-N","Cl_k298":3.4e-14}
{"cmpd_name":"bromoethene","cmpd_mwt":106.95,"cmpd_formula":"C2H3Br","cmpd_type":"unsaturated halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"BrC=C","cmpd_inchi":"InChI=1S/C2H3Br/c1-2-3/h2H,1H2","cmpd_inchikey":"INLLPKCGLOXCIV-UHFFFAOYSA-N","OH_k298":6.81e-12,"OH_uncert":0.1,"OH_A":1.79e-12,"OH_B":-406,"OH_t_low":299,"OH_t_high":426}
{"cmpd_name":"dichloromethyl cyanide","cmpd_mwt":109.94,"cmpd_formula":"C2HNCl2","cmpd_type":"nitrile","cmpd_smiles":"ClC(C#N)Cl","cmpd_inchi":"InChI=1S/C2HCl2N/c3-2(4)1-5/h2H","cmpd_inchikey":"STZZWJCGRKXEFF-UHFFFAOYSA-N","Cl_k298":2.8e-14}
{"cmpd_name":"2,2-dichloroacetylchloride","cmpd_mwt":147.39,"cmpd_formula":"C2HOCl3","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"ClC(=O)C(Cl)Cl","cmpd_inchi":"InChI=1S/C2HCl3O/c3-1(4)2(5)6/h1H","cmpd_inchikey":"FBCCMZVIWNDFMO-UHFFFAOYSA-N","Cl_k298":3.6e-14,"Cl_uncert":0.17}
{"cmpd_name":"acrylonitrile","cmpd_mwt":53.06,"cmpd_formula":"C3H3N","cmpd_type":"nitrile","cmpd_smiles":"C=CC#N","cmpd_inchi":"InChI=1S/C3H3N/c1-2-3-4/h2H,1H2","cmpd_inchikey":"NLHHRLWOUZZQLW-UHFFFAOYSA-N","OH_k298":4.13e-12,"OH_uncert":0.2,"OH_A":4.13e-12,"OH_B":0,"OH_t_low":299,"OH_t_high":423,"Cl_k298":1.03e-10,"Cl_uncert":0.13}
{"cmpd_name":"propionylchloride","cmpd_mwt":92.52,"cmpd_formula":"C3H5OCl","cmpd_type":"saturated halogen-containing oxygenate (halogens separated)","cmpd_smiles":"CCC(=O)Cl","cmpd_inchi":"InChI=1S/C3H5ClO/c1-2-3(4)5/h2H2,1H3","cmpd_inchikey":"RZWZRACFZGVKFM-UHFFFAOYSA-N","Cl_k298":1.64e-12,"Cl_uncert":0.13}
{"cmpd_name":"1,3-dichloropropene","cmpd_mwt":110.97,"cmpd_formula":"C3H4Cl2","cmpd_type":"unsaturated halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"ClCC=CCl","cmpd_inchi":"InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2","cmpd_inchikey":"UOORRWUZONOOLO-UHFFFAOYSA-N","Cl_k298":1.67e-10}
{"cmpd_name":"3,3,3-trifluoro-2-chloropropanal","cmpd_mwt":146.5,"cmpd_formula":"C3H2OF3Cl","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"O=CC(C(F)(F)F)Cl","cmpd_inchi":"InChI=1S/C3H2ClF3O/c4-2(1-8)3(5,6)7/h1-2H","cmpd_inchikey":"BEBOMZNIHGKBBR-UHFFFAOYSA-N","Cl_k298":7.5e-12,"Cl_uncert":0.27}
{"cmpd_name":"1,2,3-trichloropropane","cmpd_mwt":147.43,"cmpd_formula":"C3H5Cl3","cmpd_type":"haloalkane (separated)","cmpd_smiles":"ClCC(CCl)Cl","cmpd_inchi":"InChI=1S/C3H5Cl3/c4-1-3(6)2-5/h3H,1-2H2","cmpd_inchikey":"CFXQEHVMCRXUSD-UHFFFAOYSA-N","OH_k298":4.6e-13,"OH_uncert":0.15,"OH_A":1.5e-12,"OH_B":350,"OH_t_low":233,"OH_t_high":372,"Cl_k298":1.86e-12}
{"cmpd_name":"3,3-dichloro-1,1,1-trifluoro-2-propanone","cmpd_mwt":180.94,"cmpd_formula":"C3HOF3Cl2","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"ClC(C(=O)C(F)(F)F)Cl","cmpd_inchi":"InChI=1S/C3HCl2F3O/c4-2(5)1(9)3(6,7)8/h2H","cmpd_inchikey":"LPKWVIATMJLTEK-UHFFFAOYSA-N","Cl_k298":2.3e-14,"Cl_uncert":0.13}
{"cmpd_name":"allyl cyanide","cmpd_mwt":67.09,"cmpd_formula":"C4H5N","cmpd_type":"nitrile","cmpd_smiles":"C=CCC#N","cmpd_inchi":"InChI=1S/C4H5N/c1-2-3-4-5/h2H,1,3H2","cmpd_inchikey":"SJNALLRHIVGIBI-UHFFFAOYSA-N","OH_k298":1.57e-11,"OH_uncert":0.15,"O3_k298":6e-19,"Cl_k298":2.18e-10,"Cl_uncert":0.15}
{"cmpd_name":"tetramethylsilane","cmpd_mwt":88.22,"cmpd_formula":"C4H12Si","cmpd_type":"unclassified","cmpd_smiles":"C[Si](C)(C)C","cmpd_inchi":"InChI=1S/C4H12Si/c1-5(2,3)4/h1-4H3","cmpd_inchikey":"CZDYPVPMEAXLPK-UHFFFAOYSA-N","OH_k298":1.08e-12,"OH_uncert":0.18,"Cl_k298":1.25e-10}
{"cmpd_name":"(E)-1-chloro-2-butene","cmpd_mwt":90.55,"cmpd_formula":"C4H7Cl","cmpd_type":"unsaturated halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"C/C=C/CCl","cmpd_inchi":"InChI=1S/C4H7Cl/c1-2-3-4-5/h2-3H,4H2,1H3/b3-2+","cmpd_inchikey":"YTKRILODNOEEPX-NSCUHMNNSA-N","Cl_k298":2.5e-10,"Cl_uncert":0.1}
{"cmpd_name":"1-chloro-2-methylpropane","cmpd_mwt":92.57,"cmpd_formula":"C4H9Cl","cmpd_type":"haloalkane (separated)","cmpd_smiles":"ClCC(C)C","cmpd_inchi":"InChI=1S/C4H9Cl/c1-4(2)3-5/h4H,3H2,1-2H3","cmpd_inchikey":"QTBFPMKWQKYFLR-UHFFFAOYSA-N","OH_k298":1.95e-12,"OH_uncert":0.1}
{"cmpd_name":"trimethylsilylmethanol","cmpd_mwt":104.22,"cmpd_formula":"C4H12OSi","cmpd_type":"unclassified","cmpd_smiles":"OC[Si](C)(C)C","cmpd_inchi":"InChI=1S/C4H12OSi/c1-6(2,3)4-5/h5H,4H2,1-3H3","cmpd_inchikey":"ZQKNBDOVPOZPLY-UHFFFAOYSA-N","Cl_k298":2.95e-10}
{"cmpd_name":"(E)-4-chloro-2-butenal","cmpd_mwt":104.53,"cmpd_formula":"C4H5OCl","cmpd_type":"unsaturated halogen-containing oxygenate (halogens separated)","cmpd_smiles":"ClC/C=C/C=O","cmpd_inchi":"InChI=1S/C4H5ClO/c5-3-1-2-4-6/h1-2,4H,3H2/b2-1+","cmpd_inchikey":"BYEGVAXXFJVWAQ-OWOJBTEDSA-N","Cl_k298":1.6e-10,"Cl_uncert":0.25}
{"cmpd_name":"2-methylpropionyl chloride","cmpd_mwt":106.55,"cmpd_formula":"C4H7OCl","cmpd_type":"saturated halogen-containing oxygenate (halogens separated)","cmpd_smiles":"CC(C(=O)Cl)C","cmpd_inchi":"InChI=1S/C4H7ClO/c1-3(2)4(5)6/h3H,1-2H3","cmpd_inchikey":"DGMOBVGABMBZSB-UHFFFAOYSA-N","Cl_k298":7.82e-12,"Cl_uncert":0.27}
{"cmpd_name":"(E)-1,1,1,4,4,4-hexafluoro-2-butene","cmpd_mwt":164.05,"cmpd_formula":"C4H2F6","cmpd_type":"unsaturated halogen-containing hydrocarbon (multiple halogens)","cmpd_smiles":"FC(/C=C/C(F)(F)F)(F)F","cmpd_inchi":"InChI=1S/C4H2F6/c5-3(6,7)1-2-4(8,9)10/h1-2H/b2-1+","cmpd_inchikey":"NLOLSXYRJFEOTA-OWOJBTEDSA-N","OH_k298":1.2e-13,"OH_uncert":0.15,"OH_A":5.87e-13,"OH_B":472.92201,"OH_t_low":253,"OH_t_high":328,"Cl_k298":1.36e-11,"Cl_uncert":0.2}
{"cmpd_name":"pyridine","cmpd_mwt":79.1,"cmpd_formula":"C5H5N","cmpd_type":"amine","cmpd_smiles":"c1cccnc1","cmpd_inchi":"InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H","cmpd_inchikey":"JUJWROOIHBZHMG-UHFFFAOYSA-N","OH_k298":5.31e-13,"OH_uncert":0.11,"Cl_k298":1.85e-13,"Cl_A":2.08e-11,"Cl_B":1407,"Cl_t_low":299,"Cl_t_high":435}
{"cmpd_name":"2,2-dimethylpropionyl chloride","cmpd_mwt":120.58,"cmpd_formula":"C5H9OCl","cmpd_type":"saturated halogen-containing oxygenate (halogens separated)","cmpd_smiles":"ClC(=O)C(C)(C)C","cmpd_inchi":"InChI=1S/C5H9ClO/c1-5(2,3)4(6)7/h1-3H3","cmpd_inchikey":"JVSFQJZRHXAUGT-UHFFFAOYSA-N","Cl_k298":6.86e-12,"Cl_uncert":0.22}
{"cmpd_name":"di-n-propylsulfide","cmpd_mwt":118.24,"cmpd_formula":"C6H14S","cmpd_type":"sulfide","cmpd_smiles":"CCCSCCC","cmpd_inchi":"InChI=1S/C6H14S/c1-3-5-7-6-4-2/h3-6H2,1-2H3","cmpd_inchikey":"ZERULLAPCVRMCO-UHFFFAOYSA-N","OH_k298":1.92e-11,"OH_uncert":0.2,"Cl_k298":5.18e-10,"Cl_uncert":0.1}
{"cmpd_name":"hexamethyldisiloxane","cmpd_mwt":162.38,"cmpd_formula":"C6H18OSi2","cmpd_type":"unclassified","cmpd_smiles":"C[Si](O[Si](C)(C)C)(C)C","cmpd_inchi":"InChI=1S/C6H18OSi2/c1-8(2,3)7-9(4,5)6/h1-6H3","cmpd_inchikey":"UQEAIHBTYFGYIE-UHFFFAOYSA-N","OH_k298":1.3e-12,"OH_uncert":0.15,"OH_A":1.85e-11,"OH_B":791,"OH_t_low":240,"OH_t_high":370,"Cl_k298":1.52e-10,"Cl_uncert":0.15}
{"cmpd_name":"di-n-butylsuflide","cmpd_mwt":146.29,"cmpd_formula":"C8H18S","cmpd_type":"sulfide","cmpd_smiles":"CCCCSCCCC","cmpd_inchi":"InChI=1S/C8H18S/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3","cmpd_inchikey":"HTIRHQRTDBPHNZ-UHFFFAOYSA-N","OH_k298":2.83e-11,"OH_uncert":0.2,"Cl_k298":6.46e-10,"Cl_uncert":0.1}
{"cmpd_name":"3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-decene","cmpd_mwt":446.1,"cmpd_formula":"C10H3F17","cmpd_type":"unsaturated halogen-containing hydrocarbon (multiple halogens)","cmpd_smiles":"C=CC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F","cmpd_inchi":"InChI=1S/C10H3F17/c1-2-3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h2H,1H2","cmpd_inchikey":"NKAMGQZDVMQEJL-UHFFFAOYSA-N","OH_k298":1.28e-12,"OH_uncert":0.25,"O3_k298":2e-19,"O3_uncert":0.3,"Cl_k298":9.54e-11,"Cl_uncert":0.2}
{"cmpd_name":"trimethylsilane","cmpd_mwt":74.2,"cmpd_formula":"C3H10Si","cmpd_type":"unclassified","cmpd_smiles":"C[SiH](C)C","cmpd_inchi":"InChI=1S/C3H10Si/c1-4(2)3/h4H,1-3H3","cmpd_inchikey":"PQDJYEQOELDLCP-UHFFFAOYSA-N","OH_k298":3.1e-11,"OH_uncert":0.13,"Cl_k298":2.09e-10,"Cl_A":1.24e-10,"Cl_B":-156,"Cl_t_low":295,"Cl_t_high":468}
{"cmpd_name":"silane","cmpd_mwt":32.12,"cmpd_formula":"H4Si","cmpd_type":"unclassified","cmpd_smiles":"[SiH4]","cmpd_inchi":"InChI=1S/H4Si/h1H4","cmpd_inchikey":"BLRPTPMANUNPDV-UHFFFAOYSA-N","OH_k298":1.2e-11,"OH_uncert":0.17,"Cl_k298":3.49e-10,"Cl_A":1.56e-10,"Cl_B":-240,"Cl_t_low":295,"Cl_t_high":472}
{"cmpd_name":"1,1,3,3-tetramethyldisiloxane","cmpd_mwt":134.32,"cmpd_formula":"C4H14OSi2","cmpd_type":"unclassified","cmpd_smiles":"C[SiH](O[SiH](C)C)C","cmpd_inchi":"InChI=1S/C4H14OSi2/c1-6(2)5-7(3)4/h6-7H,1-4H3","cmpd_inchikey":"NVYQDQZEMGUESH-UHFFFAOYSA-N","Cl_k298":1.98e-10,"Cl_A":1.98e-10,"Cl_B":0,"Cl_t_low":273,"Cl_t_high":363}
{"cmpd_name":"1,3-dimethyldisiloxane","cmpd_mwt":106.27,"cmpd_formula":"C2H10OSi2","cmpd_type":"unclassified","cmpd_smiles":"C[SiH2]O[SiH2]C","cmpd_inchi":"InChI=1S/C2H10OSi2/c1-4-3-5-2/h4-5H2,1-2H3","cmpd_inchikey":"OFLMWACNYIOTNX-UHFFFAOYSA-N","Cl_k298":2.42e-10,"Cl_A":2.42e-10,"Cl_B":0,"Cl_t_low":273,"Cl_t_high":363}
{"cmpd_name":"chlorosilane","cmpd_mwt":66.56,"cmpd_formula":"H3SiCl","cmpd_type":"inorganic cmpd.","cmpd_smiles":"[SiH3]Cl","cmpd_inchi":"InChI=1S/ClH3Si/c1-2/h2H3","cmpd_inchikey":"KOPOQZFJUQMUML-UHFFFAOYSA-N","Cl_k298":1.3e-10}
{"cmpd_name":"dichlorosilane","cmpd_mwt":101.01,"cmpd_formula":"H2SiCl2","cmpd_type":"inorganic cmpd.","cmpd_smiles":"Cl[SiH2]Cl","cmpd_inchi":"InChI=1S/Cl2H2Si/c1-3-2/h3H2","cmpd_inchikey":"MROCJMGDEKINLD-UHFFFAOYSA-N","Cl_k298":7.01e-11}
{"cmpd_name":"trichlorosilane","cmpd_mwt":135.45,"cmpd_formula":"HSiCl3","cmpd_type":"inorganic cmpd.","cmpd_smiles":"Cl[SiH](Cl)Cl","cmpd_inchi":"InChI=1S/Cl3HSi/c1-4(2)3/h4H","cmpd_inchikey":"ZDHXKXAHOVTTAH-UHFFFAOYSA-N","Cl_k298":2e-11,"Cl_u_fac":1.6,"Cl_A":1.6e-11,"Cl_B":-66,"Cl_t_low":296,"Cl_t_high":473}
{"cmpd_name":"iodobenzene","cmpd_mwt":204.01,"cmpd_formula":"C6H5I","cmpd_type":"aromatic halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"Ic1ccccc1","cmpd_inchi":"InChI=1S/C6H5I/c7-6-4-2-1-3-5-6/h1-5H","cmpd_inchikey":"SNHMUERNLJLMHN-UHFFFAOYSA-N","OH_k298":1.32e-12,"OH_uncert":0.12,"Cl_k298":3.3e-11,"Cl_uncert":0.21}
{"cmpd_name":"chloro(iodo)methane","cmpd_mwt":176.38,"cmpd_formula":"CH2ClI","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"ClCI","cmpd_inchi":"InChI=1S/CH2ClI/c2-1-3/h1H2","cmpd_inchikey":"PJGJQVRXEUVAFT-UHFFFAOYSA-N","Cl_k298":5.82e-11,"Cl_u_fac":1.7,"Cl_A":3.62e-11,"Cl_B":-141.17439,"Cl_t_low":273,"Cl_t_high":363}
{"cmpd_name":"acetyl chloride","cmpd_mwt":78.5,"cmpd_formula":"C2H3OCl","cmpd_type":"saturated halogen-containing oxygenate (halogens separated)","cmpd_smiles":"CC(=O)Cl","cmpd_inchi":"InChI=1S/C2H3ClO/c1-2(3)4/h1H3","cmpd_inchikey":"WETWJCDKMRHUPV-UHFFFAOYSA-N"}
{"cmpd_name":"chloroacetyl chloride","cmpd_mwt":112.94,"cmpd_formula":"C2H2OCl2","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"ClCC(=O)Cl","cmpd_inchi":"InChI=1S/C2H2Cl2O/c3-1-2(4)5/h1H2","cmpd_inchikey":"VGCXGMAHQTYDJK-UHFFFAOYSA-N","Cl_k298":6.4e-14,"Cl_uncert":0.22}
{"cmpd_name":"2,3-dichlorobutane","cmpd_mwt":127.01,"cmpd_formula":"C4H8Cl2","cmpd_type":"haloalkane (separated)","cmpd_smiles":"CC(C(Cl)C)Cl","cmpd_inchi":"InChI=1S/C4H8Cl2/c1-3(5)4(2)6/h3-4H,1-2H3","cmpd_inchikey":"RMISVOPUIFJTEO-UHFFFAOYSA-N","Cl_k298":1.1e-11,"Cl_uncert":0.18}
{"cmpd_name":"di-tert-butyl malonate","cmpd_mwt":216.27,"cmpd_formula":"C11H20O4","cmpd_type":"ester","cmpd_smiles":"O=C(OC(C)(C)C)CC(=O)OC(C)(C)C","cmpd_inchi":"InChI=1S/C11H20O4/c1-10(2,3)14-8(12)7-9(13)15-11(4,5)6/h7H2,1-6H3","cmpd_inchikey":"CLPHAYNBNTVRDI-UHFFFAOYSA-N","Cl_k298":1.5e-10,"Cl_uncert":0.1}
{"cmpd_name":"3,4-epoxy-cyclohexene","cmpd_mwt":96.13,"cmpd_formula":"C6H8O","cmpd_type":"unsaturated ether","cmpd_smiles":"C1C=CC2C(C1)O2","cmpd_inchi":"InChI=1S/C6H8O/c1-2-4-6-5(3-1)7-6/h1,3,5-6H,2,4H2","cmpd_inchikey":"ILSLNOWZSKKNJQ-UHFFFAOYSA-N","NO3_k298":2.7e-13,"NO3_uncert":0.1}
{"cmpd_name":"2,2-dimethyl-3-(2,2-dimethyl-vinyl)-oxirane","cmpd_mwt":126.2,"cmpd_formula":"C8H14O","cmpd_type":"unsaturated ether","cmpd_smiles":"CC(=CC1OC1(C)C)C","cmpd_inchi":"InChI=1S/C8H14O/c1-6(2)5-7-8(3,4)9-7/h5,7H,1-4H3","cmpd_inchikey":"QINZXHVEPUATPM-UHFFFAOYSA-N","NO3_k298":4.74e-12,"NO3_uncert":0.12}
{"cmpd_name":"2-methyl-2-(1-methyl-vinyl)-oxirane","cmpd_mwt":98.14,"cmpd_formula":"C6H10O","cmpd_type":"unsaturated ether","cmpd_smiles":"CC(=C)C1(C)CO1","cmpd_inchi":"InChI=1S/C6H10O/c1-5(2)6(3)4-7-6/h1,4H2,2-3H3","cmpd_inchikey":"PFMOZGXOYLJJAO-UHFFFAOYSA-N","NO3_k298":1.55e-13,"NO3_uncert":0.17}
{"cmpd_name":"2-methyl-2-vinyloxirane","cmpd_mwt":84.12,"cmpd_formula":"C5H8O","cmpd_type":"unsaturated ether","cmpd_smiles":"CC1(CO1)C=C","cmpd_inchi":"InChI=1S/C5H8O/c1-3-5(2)4-6-5/h3H,1,4H2,2H3","cmpd_inchikey":"FVCDMHWSPLRYAB-UHFFFAOYSA-N","O3_k298":2.63e-18,"O3_uncert":0.2,"NO3_k298":9.4e-15,"NO3_uncert":0.28}
{"cmpd_name":"tetramethyloxirane","cmpd_mwt":100.16,"cmpd_formula":"C6H12O","cmpd_type":"ether","cmpd_smiles":"CC1(C)OC1(C)C","cmpd_inchi":"InChI=1S/C6H12O/c1-5(2)6(3,4)7-5/h1-4H3","cmpd_inchikey":"SYQIWVMFOAHDMK-UHFFFAOYSA-N"}
{"cmpd_name":"(Z)-2,3-dimethyloxirane","cmpd_mwt":72.11,"cmpd_formula":"C4H8O","cmpd_type":"ether","cmpd_smiles":"C[C@@H]1O[C@@H]1C","cmpd_inchi":"InChI=1S/C4H8O/c1-3-4(2)5-3/h3-4H,1-2H3/t3-,4+","cmpd_inchikey":"PQXKWPLDPFFDJP-ZXZARUISSA-N","OH_k298":1.53e-12,"OH_uncert":0.2,"Cl_k298":6.59e-11,"Cl_uncert":0.15}
{"cmpd_name":"2-fluorophenol","cmpd_mwt":112.1,"cmpd_formula":"C6H5OF","cmpd_type":"aromatic halogen-containing oxygenate (halogens separated)","cmpd_smiles":"Oc1ccccc1F","cmpd_inchi":"InChI=1S/C6H5FO/c7-5-3-1-2-4-6(5)8/h1-4,8H","cmpd_inchikey":"HFHFGHLXUCOHLN-UHFFFAOYSA-N","OH_k298":6.3e-12,"OH_uncert":0.21}
{"cmpd_name":"3-fluorophenol","cmpd_mwt":112.1,"cmpd_formula":"C6H5OF","cmpd_type":"aromatic halogen-containing oxygenate (halogens separated)","cmpd_smiles":"Oc1cccc(c1)F","cmpd_inchi":"InChI=1S/C6H5FO/c7-5-2-1-3-6(8)4-5/h1-4,8H","cmpd_inchikey":"SJTBRFHBXDZMPS-UHFFFAOYSA-N","OH_k298":2.3e-11,"OH_uncert":0.22}
{"cmpd_name":"4-fluorophenol","cmpd_mwt":112.1,"cmpd_formula":"C6H5OF","cmpd_type":"aromatic halogen-containing oxygenate (halogens separated)","cmpd_smiles":"Oc1ccc(cc1)F","cmpd_inchi":"InChI=1S/C6H5FO/c7-5-1-3-6(8)4-2-5/h1-4,8H","cmpd_inchikey":"RHMPLDJJXGPMEX-UHFFFAOYSA-N","OH_k298":2.5e-11,"OH_uncert":0.2}
{"cmpd_name":"diiodomethane","cmpd_mwt":267.84,"cmpd_formula":"CH2I2","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"ICI","cmpd_inchi":"InChI=1S/CH2I2/c2-1-3/h1H2","cmpd_inchikey":"NZZFYRREKKOMAT-UHFFFAOYSA-N","OH_k298":4.43e-12,"OH_A":4.2e-11,"OH_B":670,"OH_t_low":296,"OH_t_high":374,"NO3_k298":4e-13,"NO3_uncert":0.5,"Cl_k298":2.12e-11,"Cl_A":4.7e-11,"Cl_B":241,"Cl_t_low":273,"Cl_t_high":363}
{"cmpd_name":"(E)-1,1,2,2,3,4-hexafluorocyclobutane","cmpd_mwt":164.05,"cmpd_formula":"C4H2F6","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"F[C@@H]1[C@@H](F)C(C1(F)F)(F)F","cmpd_inchi":"InChI=1S/C4H2F6/c5-1-2(6)4(9,10)3(1,7)8/h1-2H/t1-,2-/m1/s1","cmpd_inchikey":"LMSLTAIWOIYSGZ-JCYAYHJZSA-N","OH_k298":8.23e-15,"OH_A":7.64e-13,"OH_B":1350,"OH_t_low":253,"OH_t_high":328}
{"cmpd_name":"1-chloro-2,2,3,3-tetrafluorocyclobutane","cmpd_mwt":162.51,"cmpd_formula":"C4H3F4Cl","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"ClC1CC(C1(F)F)(F)F","cmpd_inchi":"InChI=1S/C4H3ClF4/c5-2-1-3(6,7)4(2,8)9/h2H,1H2","cmpd_inchikey":"JZTOHBFNNYFPIP-UHFFFAOYSA-N","OH_k298":4.53e-14,"OH_A":5.25e-13,"OH_B":730,"OH_t_low":253,"OH_t_high":328}
{"cmpd_name":"(Z)-1,1,2,2,3,4-hexafluorocyclobutane","cmpd_mwt":164.05,"cmpd_formula":"C4H2F6","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"F[C@@H]1[C@H](F)C(C1(F)F)(F)F","cmpd_inchi":"InChI=1S/C4H2F6/c5-1-2(6)4(9,10)3(1,7)8/h1-2H/t1-,2+","cmpd_inchikey":"LMSLTAIWOIYSGZ-XIXRPRMCSA-N","OH_k298":2.03e-14,"OH_A":1.03e-12,"OH_B":1170,"OH_t_low":253,"OH_t_high":328}
{"cmpd_name":"(Z)-1,1,2,2-tetrafluoro-3,4-dichlorocyclobutane","cmpd_mwt":196.96,"cmpd_formula":"C4H2F4Cl2","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"Cl[C@@H]1[C@H](Cl)C(C1(F)F)(F)F","cmpd_inchi":"InChI=1S/C4H2Cl2F4/c5-1-2(6)4(9,10)3(1,7)8/h1-2H/t1-,2+","cmpd_inchikey":"JBURHGGSMXPAPP-XIXRPRMCSA-N","OH_k298":1.03e-13,"OH_A":7.73e-13,"OH_B":600,"OH_t_low":253,"OH_t_high":328}
{"cmpd_name":"(E)-1,1,2,2-tetrafluoro-3,4-dichlorocyclobutane","cmpd_mwt":196.96,"cmpd_formula":"C4H2F4Cl2","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"Cl[C@H]1[C@H](Cl)C(C1(F)F)(F)F","cmpd_inchi":"InChI=1S/C4H2Cl2F4/c5-1-2(6)4(9,10)3(1,7)8/h1-2H/t1-,2-/m0/s1","cmpd_inchikey":"JBURHGGSMXPAPP-LWMBPPNESA-N","OH_k298":3.26e-14,"OH_A":4.46e-13,"OH_B":780,"OH_t_low":253,"OH_t_high":328}
{"cmpd_name":"1,1,2-trifluoro-2,3,3-trichlorocyclobutane","cmpd_mwt":213.41,"cmpd_formula":"C4H2F3Cl3","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"FC1(F)CC(C1(F)Cl)(Cl)Cl","cmpd_inchi":"InChI=1S/C4H2Cl3F3/c5-2(6)1-3(8,9)4(2,7)10/h1H2","cmpd_inchikey":"YMUQFZZNJWUHMC-UHFFFAOYSA-N","OH_k298":4.35e-15,"OH_A":2.44e-13,"OH_B":1200,"OH_t_low":253,"OH_t_high":328}
{"cmpd_name":"1,1,2,2,3,3,4-heptafluorocyclobutane","cmpd_mwt":182.04,"cmpd_formula":"C4HF7","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"FC1C(F)(F)C(C1(F)F)(F)F","cmpd_inchi":"InChI=1S/C4HF7/c5-1-2(6,7)4(10,11)3(1,8)9/h1H","cmpd_inchikey":"LGWNSTJNCWGDPH-UHFFFAOYSA-N","OH_k298":1.63e-14,"OH_A":5.52e-13,"OH_B":1050,"OH_t_low":253,"OH_t_high":328}
{"cmpd_name":"(E)-1,1,2,2,3-pentafluoro-4-chlorocyclobutane","cmpd_mwt":180.5,"cmpd_formula":"C4H2F5Cl","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"F[C@H]1[C@H](Cl)C(C1(F)F)(F)F","cmpd_inchi":"InChI=1S/C4H2ClF5/c5-1-2(6)4(9,10)3(1,7)8/h1-2H/t1-,2-/m0/s1","cmpd_inchikey":"TUQAWSUXFUXTIQ-LWMBPPNESA-N","OH_k298":1.94e-14,"OH_A":3.37e-13,"OH_B":850,"OH_t_low":253,"OH_t_high":328}
{"cmpd_name":"1,1,2-trifluoro-2-chlorocyclobutane","cmpd_mwt":144.52,"cmpd_formula":"C4H4F3Cl","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"FC1(Cl)CCC1(F)F","cmpd_inchi":"InChI=1S/C4H4ClF3/c5-3(6)1-2-4(3,7)8/h1-2H2","cmpd_inchikey":"ZZQYDYODFHABLC-UHFFFAOYSA-N","OH_k298":3.33e-14,"OH_A":9.54e-13,"OH_B":1000,"OH_t_low":253,"OH_t_high":328}
{"cmpd_name":"(E)-1,1,2-trifluoro-2,3-dichlorocyclobutane","cmpd_mwt":178.97,"cmpd_formula":"C4H3F3Cl2","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"Cl[C@H]1CC([C@]1(F)Cl)(F)F","cmpd_inchi":"InChI=1S/C4H3Cl2F3/c5-2-1-3(7,8)4(2,6)9/h2H,1H2/t2-,4-/m0/s1","cmpd_inchikey":"FWZZVIUMOYAUGC-OKKQSCSOSA-N","OH_k298":4.88e-14,"OH_A":5.47e-13,"OH_B":720,"OH_t_low":253,"OH_t_high":328}
{"cmpd_name":"(Z)-1,1,2-trifluoro-2,3-dichlorocyclobutane","cmpd_mwt":178.97,"cmpd_formula":"C4H3F3Cl2","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"Cl[C@H]1CC([C@@]1(F)Cl)(F)F","cmpd_inchi":"InChI=1S/C4H3Cl2F3/c5-2-1-3(7,8)4(2,6)9/h2H,1H2/t2-,4+/m0/s1","cmpd_inchikey":"FWZZVIUMOYAUGC-ZAFYKAAXSA-N","OH_k298":6.29e-14,"OH_A":5.21e-13,"OH_B":630,"OH_t_low":253,"OH_t_high":328}
{"cmpd_name":"hydrazine","cmpd_mwt":32.05,"cmpd_formula":"H4N2","cmpd_type":"inorganic cmpd.","cmpd_smiles":"NN","cmpd_inchi":"InChI=1S/H4N2/c1-2/h1-2H2","cmpd_inchikey":"OAKJQQAXSVQMHS-UHFFFAOYSA-N","OH_k298":3.71e-11,"OH_A":2.17e-11,"OH_B":-160,"OH_t_low":232,"OH_t_high":633}
{"cmpd_name":"methylhydrazine","cmpd_mwt":46.07,"cmpd_formula":"CH6N2","cmpd_type":"alkyl amine","cmpd_smiles":"CNN","cmpd_inchi":"InChI=1S/CH6N2/c1-3-2/h3H,2H2,1H3","cmpd_inchikey":"HDZGCSFEDULWCS-UHFFFAOYSA-N","OH_k298":6.11e-11,"OH_A":4.59e-11,"OH_B":-85,"OH_t_low":258,"OH_t_high":637}
{"cmpd_name":"1,1-dimethylhydrazine","cmpd_mwt":60.1,"cmpd_formula":"C2H8N2","cmpd_type":"alkyl amine","cmpd_smiles":"CN(N)C","cmpd_inchi":"InChI=1S/C2H8N2/c1-4(2)3/h3H2,1-2H3","cmpd_inchikey":"RHUYHJGZWVXEHW-UHFFFAOYSA-N","OH_k298":6.03e-11,"OH_A":3.35e-11,"OH_B":-175,"OH_t_low":254,"OH_t_high":633}
{"cmpd_name":"2-methylstyrene","cmpd_mwt":118.18,"cmpd_formula":"C9H10","cmpd_type":"aromatic hydrocarbon with extra double or triple bonds","cmpd_smiles":"C=Cc1ccccc1C","cmpd_inchi":"InChI=1S/C9H10/c1-3-9-7-5-4-6-8(9)2/h3-7H,1H2,2H3","cmpd_inchikey":"NVZWEEGUWXZOKI-UHFFFAOYSA-N","O3_k298":3.1e-17,"O3_uncert":0.2}
{"cmpd_name":"N-methyl perfluorobutane sulfonamidoethanol","cmpd_mwt":357.19,"cmpd_formula":"C7H8NO3F9S","cmpd_type":"unclassified","cmpd_smiles":"OCCN(S(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C","cmpd_inchi":"InChI=1S/C7H8F9NO3S/c1-17(2-3-18)21(19,20)7(15,16)5(10,11)4(8,9)6(12,13)14/h18H,2-3H2,1H3","cmpd_inchikey":"DSRUAYIFDCHEEV-UHFFFAOYSA-N","OH_k298":5.8e-12,"OH_uncert":0.14}
{"cmpd_name":"2-vinylpyridine","cmpd_mwt":105.14,"cmpd_formula":"C7H7N","cmpd_type":"amine","cmpd_smiles":"C=Cc1ccccn1","cmpd_inchi":"InChI=1S/C7H7N/c1-2-7-5-3-4-6-8-7/h2-6H,1H2","cmpd_inchikey":"KGIGUEBEKRSTEW-UHFFFAOYSA-N","OH_k298":5.61e-11,"O3_k298":1.46e-17,"O3_uncert":0.2}
{"cmpd_name":"tetraethoxysilane","cmpd_mwt":208.33,"cmpd_formula":"C8H20O4Si","cmpd_type":"unclassified","cmpd_smiles":"CCO[Si](OCC)(OCC)OCC","cmpd_inchi":"InChI=1S/C8H20O4Si/c1-5-9-13(10-6-2,11-7-3)12-8-4/h5-8H2,1-4H3","cmpd_inchikey":"BOTDANWDWHJENH-UHFFFAOYSA-N","OH_k298":2.99e-11,"OH_uncert":0.12,"Cl_k298":2.41e-10,"Cl_uncert":0.2}
{"cmpd_name":"methylsilane","cmpd_mwt":46.14,"cmpd_formula":"CH6Si","cmpd_type":"unclassified","cmpd_smiles":"C[SiH3]","cmpd_inchi":"InChI=1S/CH6Si/c1-2/h1-2H3","cmpd_inchikey":"UIUXUFNYAYAMOE-UHFFFAOYSA-N","OH_k298":3.3e-11,"OH_uncert":0.12}
{"cmpd_name":"dimethylsilane","cmpd_mwt":60.17,"cmpd_formula":"C2H8Si","cmpd_type":"unclassified","cmpd_smiles":"C[SiH2]C","cmpd_inchi":"InChI=1S/C2H8Si/c1-3-2/h3H2,1-2H3","cmpd_inchikey":"UBHZUDXTHNMNLD-UHFFFAOYSA-N","OH_k298":4.4e-11,"OH_uncert":0.11}
{"cmpd_name":"p-dichlorobenzene","cmpd_mwt":147,"cmpd_formula":"C6H4Cl2","cmpd_type":"aromatic halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"Clc1ccc(cc1)Cl","cmpd_inchi":"InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H","cmpd_inchikey":"OCJBOOLMMGQPQU-UHFFFAOYSA-N","OH_k298":4.03e-13,"OH_uncert":0.21}
{"cmpd_name":"2-picoline","cmpd_mwt":93.13,"cmpd_formula":"C6H7N","cmpd_type":"amine","cmpd_smiles":"Cc1ccccn1","cmpd_inchi":"InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3","cmpd_inchikey":"BSKHPKMHTQYZBB-UHFFFAOYSA-N","OH_k298":2.79e-12,"OH_uncert":0.1}
{"cmpd_name":"3-picoline","cmpd_mwt":93.13,"cmpd_formula":"C6H7N","cmpd_type":"amine","cmpd_smiles":"Cc1cccnc1","cmpd_inchi":"InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3","cmpd_inchikey":"ITQTTZVARXURQS-UHFFFAOYSA-N","OH_k298":2.3e-12,"OH_uncert":0.1}
{"cmpd_name":"4-picoline","cmpd_mwt":93.13,"cmpd_formula":"C6H7N","cmpd_type":"amine","cmpd_smiles":"Cc1ccncc1","cmpd_inchi":"InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3","cmpd_inchikey":"FKNQCJSGGFJEIZ-UHFFFAOYSA-N","OH_k298":2.69e-12,"OH_uncert":0.17}
{"cmpd_name":"2,3-lutidine","cmpd_mwt":107.15,"cmpd_formula":"C7H9N","cmpd_type":"amine","cmpd_smiles":"Cc1ncccc1C","cmpd_inchi":"InChI=1S/C7H9N/c1-6-4-3-5-8-7(6)2/h3-5H,1-2H3","cmpd_inchikey":"HPYNZHMRTTWQTB-UHFFFAOYSA-N","OH_k298":4.9e-12,"OH_uncert":0.22}
{"cmpd_name":"2,4-lutidine","cmpd_mwt":107.15,"cmpd_formula":"C7H9N","cmpd_type":"amine","cmpd_smiles":"Cc1ccnc(c1)C","cmpd_inchi":"InChI=1S/C7H9N/c1-6-3-4-8-7(2)5-6/h3-5H,1-2H3","cmpd_inchikey":"JYYNAJVZFGKDEQ-UHFFFAOYSA-N","OH_k298":1.9e-11,"OH_uncert":0.18}
{"cmpd_name":"2,5-lutidine","cmpd_mwt":107.15,"cmpd_formula":"C7H9N","cmpd_type":"amine","cmpd_smiles":"Cc1ccc(cn1)C","cmpd_inchi":"InChI=1S/C7H9N/c1-6-3-4-7(2)8-5-6/h3-5H,1-2H3","cmpd_inchikey":"XWKFPIODWVPXLX-UHFFFAOYSA-N","OH_k298":5.61e-12,"OH_uncert":0.1}
{"cmpd_name":"2,6-lutidine","cmpd_mwt":107.15,"cmpd_formula":"C7H9N","cmpd_type":"amine","cmpd_smiles":"Cc1cccc(n1)C","cmpd_inchi":"InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3","cmpd_inchikey":"OISVCGZHLKNMSJ-UHFFFAOYSA-N","OH_k298":8.88e-12,"OH_uncert":0.1}
{"cmpd_name":"3,4-lutidine","cmpd_mwt":107.15,"cmpd_formula":"C7H9N","cmpd_type":"amine","cmpd_smiles":"Cc1cnccc1C","cmpd_inchi":"InChI=1S/C7H9N/c1-6-3-4-8-5-7(6)2/h3-5H,1-2H3","cmpd_inchikey":"NURQLCJSMXZBPC-UHFFFAOYSA-N","OH_k298":3.05e-12,"OH_uncert":0.14}
{"cmpd_name":"3,5-lutidine","cmpd_mwt":107.15,"cmpd_formula":"C7H9N","cmpd_type":"amine","cmpd_smiles":"Cc1cncc(c1)C","cmpd_inchi":"InChI=1S/C7H9N/c1-6-3-7(2)5-8-4-6/h3-5H,1-2H3","cmpd_inchikey":"HWWYDZCSSYKIAD-UHFFFAOYSA-N","OH_k298":4.41e-12,"OH_uncert":0.11}
{"cmpd_name":"2-ethylpyridine","cmpd_mwt":107.15,"cmpd_formula":"C7H9N","cmpd_type":"amine","cmpd_smiles":"CCc1ccccn1","cmpd_inchi":"InChI=1S/C7H9N/c1-2-7-5-3-4-6-8-7/h3-6H,2H2,1H3","cmpd_inchikey":"NRGGMCIBEHEAIL-UHFFFAOYSA-N","OH_k298":7.1e-12,"OH_uncert":0.12}
{"cmpd_name":"3-ethylpyridine","cmpd_mwt":107.15,"cmpd_formula":"C7H9N","cmpd_type":"amine","cmpd_smiles":"CCc1cccnc1","cmpd_inchi":"InChI=1S/C7H9N/c1-2-7-4-3-5-8-6-7/h3-6H,2H2,1H3","cmpd_inchikey":"MFEIKQPHQINPRI-UHFFFAOYSA-N","OH_k298":3.59e-12,"OH_uncert":0.17}
{"cmpd_name":"4-ethylpyridine","cmpd_mwt":107.15,"cmpd_formula":"C7H9N","cmpd_type":"amine","cmpd_smiles":"CCc1ccncc1","cmpd_inchi":"InChI=1S/C7H9N/c1-2-7-3-5-8-6-4-7/h3-6H,2H2,1H3","cmpd_inchikey":"VJXRKZJMGVSXPX-UHFFFAOYSA-N","OH_k298":3.89e-12,"OH_uncert":0.1}
{"cmpd_name":"1,3,5-triazine","cmpd_mwt":81.08,"cmpd_formula":"C3H3N3","cmpd_type":"amine","cmpd_smiles":"n1cncnc1","cmpd_inchi":"InChI=1S/C3H3N3/c1-4-2-6-3-5-1/h1-3H","cmpd_inchikey":"JIHQDMXYYFUGFV-UHFFFAOYSA-N","OH_k298":1.5e-13,"OH_uncert":0.2}
{"cmpd_name":"aniline","cmpd_mwt":93.13,"cmpd_formula":"C6H7N","cmpd_type":"amine","cmpd_smiles":"Nc1ccccc1","cmpd_inchi":"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","cmpd_inchikey":"PAYRUJLWNCNPSJ-UHFFFAOYSA-N","OH_k298":1.19e-10,"OH_uncert":0.15}
{"cmpd_name":"N,N-dimethylaniline","cmpd_mwt":121.18,"cmpd_formula":"C8H11N","cmpd_type":"amine","cmpd_smiles":"CN(c1ccccc1)C","cmpd_inchi":"InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3","cmpd_inchikey":"JLTDJTHDQAWBAV-UHFFFAOYSA-N","OH_k298":1.48e-10,"OH_uncert":0.1}
{"cmpd_name":"p-chloroaniline","cmpd_mwt":127.57,"cmpd_formula":"C6H6NCl","cmpd_type":"amine","cmpd_smiles":"Nc1ccc(cc1)Cl","cmpd_inchi":"InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","cmpd_inchikey":"QSNSCYSYFYORTR-UHFFFAOYSA-N","OH_k298":8.3e-11,"OH_uncert":0.1}
{"cmpd_name":"o-dichlorobenzene","cmpd_mwt":147,"cmpd_formula":"C6H4Cl2","cmpd_type":"aromatic halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"Clc1ccccc1Cl","cmpd_inchi":"InChI=1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H","cmpd_inchikey":"RFFLAFLAYFXFSW-UHFFFAOYSA-N","OH_k298":4.2e-13,"OH_uncert":0.1}
{"cmpd_name":"m-dichlorobenzene","cmpd_mwt":147,"cmpd_formula":"C6H4Cl2","cmpd_type":"aromatic halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"Clc1cccc(c1)Cl","cmpd_inchi":"InChI=1S/C6H4Cl2/c7-5-2-1-3-6(8)4-5/h1-4H","cmpd_inchikey":"ZPQOPVIELGIULI-UHFFFAOYSA-N","OH_k298":7.2e-13,"OH_uncert":0.1}
{"cmpd_name":"fluorobenzene","cmpd_mwt":96.1,"cmpd_formula":"C6H5F","cmpd_type":"aromatic halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"Fc1ccccc1","cmpd_inchi":"InChI=1S/C6H5F/c7-6-4-2-1-3-5-6/h1-5H","cmpd_inchikey":"PYLWMHQQBFSUBP-UHFFFAOYSA-N","OH_k298":6.31e-13,"OH_uncert":0.13}
{"cmpd_name":"chlorobenzene","cmpd_mwt":112.56,"cmpd_formula":"C6H5Cl","cmpd_type":"aromatic halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"Clc1ccccc1","cmpd_inchi":"InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H","cmpd_inchikey":"MVPPADPHJFYWMZ-UHFFFAOYSA-N","OH_k298":8.11e-13,"OH_uncert":0.15}
{"cmpd_name":"hexafluorobenzene","cmpd_mwt":186.05,"cmpd_formula":"C6F6","cmpd_type":"aromatic halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"Fc1c(F)c(F)c(c(c1F)F)F","cmpd_inchi":"InChI=1S/C6F6/c7-1-2(8)4(10)6(12)5(11)3(1)9","cmpd_inchikey":"ZQBFAOFFOQMSGJ-UHFFFAOYSA-N","OH_k298":1.61e-13,"OH_uncert":0.15,"OH_A":1.3e-12,"OH_B":610,"OH_t_low":234,"OH_t_high":438}
{"cmpd_name":"benzonitrile","cmpd_mwt":103.12,"cmpd_formula":"C7H5N","cmpd_type":"nitrile","cmpd_smiles":"N#Cc1ccccc1","cmpd_inchi":"InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H","cmpd_inchikey":"JFDZBHWFFUWGJE-UHFFFAOYSA-N","OH_k298":3.3e-13,"OH_uncert":0.1}
{"cmpd_name":"dimethyl phosphonate","cmpd_mwt":110.05,"cmpd_formula":"C2H7O3P","cmpd_type":"unclassified","cmpd_smiles":"COP(=O)OC","cmpd_inchi":"InChI=1S/C2H7O3P/c1-4-6(3)5-2/h6H,1-2H3","cmpd_inchikey":"HZCDANOFLILNSA-UHFFFAOYSA-N","OH_k298":4.97e-12,"OH_uncert":0.12,"OH_A":1.01e-12,"OH_B":-474,"OH_t_low":278,"OH_t_high":351}
{"cmpd_name":"dimethyl methylphosphonate","cmpd_mwt":124.08,"cmpd_formula":"C3H9O3P","cmpd_type":"unclassified","cmpd_smiles":"COP(=O)(OC)C","cmpd_inchi":"InChI=1S/C3H9O3P/c1-5-7(3,4)6-2/h1-3H3","cmpd_inchikey":"VONWDASPFIQPDY-UHFFFAOYSA-N","OH_k298":1.09e-11,"OH_uncert":0.12,"OH_A":6.25e-14,"OH_B":-1538,"OH_t_low":283,"OH_t_high":348}
{"cmpd_name":"dimethyl ethylphosphonate","cmpd_mwt":138.1,"cmpd_formula":"C4H11O3P","cmpd_type":"unclassified","cmpd_smiles":"CCP(=O)(OC)OC","cmpd_inchi":"InChI=1S/C4H11O3P/c1-4-8(5,6-2)7-3/h4H2,1-3H3","cmpd_inchikey":"YHQMSHVVGOSZEW-UHFFFAOYSA-N","OH_k298":1.58e-11,"OH_uncert":0.12,"OH_A":9.03e-14,"OH_B":-1539,"OH_t_low":283,"OH_t_high":348}
{"cmpd_name":"diethyl methylphosphonate","cmpd_mwt":152.13,"cmpd_formula":"C5H13O3P","cmpd_type":"unclassified","cmpd_smiles":"CCOP(=O)(OCC)C","cmpd_inchi":"InChI=1S/C5H13O3P/c1-4-7-9(3,6)8-5-2/h4-5H2,1-3H3","cmpd_inchikey":"NYYLZXREFNYPKB-UHFFFAOYSA-N","OH_k298":5.53e-11,"OH_uncert":0.12,"OH_A":4.35e-13,"OH_B":-1444,"OH_t_low":283,"OH_t_high":348}
{"cmpd_name":"1,4-thioxane","cmpd_mwt":104.17,"cmpd_formula":"C4H8OS","cmpd_type":"sulfide","cmpd_smiles":"C1COCCS1","cmpd_inchi":"InChI=1S/C4H8OS/c1-3-6-4-2-5-1/h1-4H2","cmpd_inchikey":"JBYHSSAVUBIJMK-UHFFFAOYSA-N","OH_k298":2.03e-11,"OH_uncert":0.2,"OH_A":2.54e-12,"OH_B":-619,"OH_t_low":278,"OH_t_high":349,"NO3_k298":5.1e-14,"NO3_uncert":0.22}
{"cmpd_name":"1,4-dithiane","cmpd_mwt":120.24,"cmpd_formula":"C4H8S2","cmpd_type":"sulfide","cmpd_smiles":"S1CCSCC1","cmpd_inchi":"InChI=1S/C4H8S2/c1-2-6-4-3-5-1/h1-4H2","cmpd_inchikey":"LOZWAPSEEHRYPG-UHFFFAOYSA-N","OH_k298":2.98e-11,"OH_uncert":0.25,"OH_A":3.71e-12,"OH_B":-621,"OH_t_low":278,"OH_t_high":350,"NO3_k298":5.9e-14,"NO3_uncert":0.31}
{"cmpd_name":"divinyl sulfoxide","cmpd_mwt":102.15,"cmpd_formula":"C4H6OS","cmpd_type":"sulfoxide","cmpd_smiles":"C=CS(=O)C=C","cmpd_inchi":"InChI=1S/C4H6OS/c1-3-6(5)4-2/h3-4H,1-2H2","cmpd_inchikey":"HQSMEHLVLOGBCK-UHFFFAOYSA-N","OH_k298":7.43e-11,"OH_uncert":0.1,"OH_A":4.17e-12,"OH_B":-858,"OH_t_low":277,"OH_t_high":349,"O3_k298":4.3e-19,"O3_uncert":0.23,"NO3_k298":6.1e-16,"NO3_uncert":0.23}
{"cmpd_name":"isopropyl methyl methylphosphonate","cmpd_mwt":152.13,"cmpd_formula":"C5H13O3P","cmpd_type":"unclassified","cmpd_smiles":"COP(=O)(OC(C)C)C","cmpd_inchi":"InChI=1S/C5H13O3P/c1-5(2)8-9(4,6)7-3/h5H,1-4H3","cmpd_inchikey":"GDBDOLDINYFAKS-UHFFFAOYSA-N","OH_k298":6.72e-11,"OH_uncert":0.12,"OH_A":2.72e-13,"OH_B":-1642,"OH_t_low":283,"OH_t_high":350,"NO3_k298":4.8e-16,"NO3_uncert":0.44}
{"cmpd_name":"dimethyl N,N-dimethylphosphoroamidate","cmpd_mwt":153.12,"cmpd_formula":"C4H12NO3P","cmpd_type":"unclassified","cmpd_smiles":"COP(=O)(N(C)C)OC","cmpd_inchi":"InChI=1S/C4H12NO3P/c1-5(2)9(6,7-3)8-4/h1-4H3","cmpd_inchikey":"NEVPGZLSKXATIM-UHFFFAOYSA-N","OH_k298":3.23e-11,"OH_uncert":0.12,"OH_A":6.05e-13,"OH_B":-1185,"OH_t_low":284,"OH_t_high":350}
{"cmpd_name":"3-methoxy-3-methyl-1-butanol","cmpd_mwt":118.17,"cmpd_formula":"C6H14O2","cmpd_type":"alcohol or glycol ether","cmpd_smiles":"OCCC(OC)(C)C","cmpd_inchi":"InChI=1S/C6H14O2/c1-6(2,8-3)4-5-7/h7H,4-5H2,1-3H3","cmpd_inchikey":"MFKRHJVUCZRDTF-UHFFFAOYSA-N","OH_k298":1.64e-11,"OH_uncert":0.11}
{"cmpd_name":"dichlorvos","cmpd_mwt":220.98,"cmpd_formula":"C4H7O4PCl2","cmpd_type":"unclassified","cmpd_smiles":"COP(=O)(OC=C(Cl)Cl)OC","cmpd_inchi":"InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3","cmpd_inchikey":"OEBRKCOSUFCWJD-UHFFFAOYSA-N","OH_k298":2.7e-11,"OH_uncert":0.28,"OH_A":2.75e-13,"OH_B":-1367,"OH_t_low":296,"OH_t_high":348,"O3_k298":1.7e-19,"O3_u_fac":1.6,"NO3_k298":2.5e-13,"NO3_uncert":0.2}
{"cmpd_name":"1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorooctane","cmpd_mwt":420.07,"cmpd_formula":"C8HF17","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"FC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F","cmpd_inchi":"InChI=1S/C8HF17/c9-1(10)2(11,12)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)25/h1H","cmpd_inchikey":"KBHBUUBXEQUIMV-UHFFFAOYSA-N","OH_k298":2.49e-15,"OH_uncert":0.1,"OH_A":4.32e-13,"OH_B":1540,"OH_t_low":253,"OH_t_high":328}
{"cmpd_name":"perfluoro-i-butyl formate","cmpd_mwt":264.05,"cmpd_formula":"C5HO2F9","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"O=COC(C(C(F)(F)F)(C(F)(F)F)F)(F)F","cmpd_inchi":"InChI=1S/C5HF9O2/c6-2(3(7,8)9,4(10,11)12)5(13,14)16-1-15/h1H","cmpd_inchikey":"SJAGXSKNPHZINQ-UHFFFAOYSA-N","OH_k298":1.67e-14,"OH_uncert":0.11}
{"cmpd_name":"ethyl levulinate","cmpd_mwt":144.17,"cmpd_formula":"C7H12O3","cmpd_type":"saturated mixed oxygenate","cmpd_smiles":"CCOC(=O)CCC(=O)C","cmpd_inchi":"InChI=1S/C7H12O3/c1-3-10-7(9)5-4-6(2)8/h3-5H2,1-2H3","cmpd_inchikey":"GMEONFUTDYJSNV-UHFFFAOYSA-N","OH_k298":3.43e-12,"OH_uncert":0.1}
{"cmpd_name":"chlorpyrifos-methyl","cmpd_mwt":322.53,"cmpd_formula":"C7H7NO3PSCl3","cmpd_type":"unclassified","cmpd_smiles":"COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC","cmpd_inchi":"InChI=1S/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3","cmpd_inchikey":"HRBKVYFZANMGRE-UHFFFAOYSA-N","OH_k298":4.1e-11,"OH_uncert":0.1}
{"cmpd_name":"diazinon","cmpd_mwt":304.35,"cmpd_formula":"C12H21N2O3PS","cmpd_type":"unclassified","cmpd_smiles":"CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC","cmpd_inchi":"InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3","cmpd_inchikey":"FHIVAFMUCKRCQO-UHFFFAOYSA-N","OH_k298":3.5e-11,"OH_uncert":0.34}
{"cmpd_name":"2-chloroethyl vinyl ether","cmpd_mwt":106.55,"cmpd_formula":"C4H7OCl","cmpd_type":"unsaturated halogen-containing oxygenate (halogens separated)","cmpd_smiles":"ClCCOC=C","cmpd_inchi":"InChI=1S/C4H7ClO/c1-2-6-4-3-5/h2H,1,3-4H2","cmpd_inchikey":"DNJRKFKAFWSXSE-UHFFFAOYSA-N","OH_k298":4.16e-11,"OH_uncert":0.15,"OH_A":5.77e-12,"OH_B":-588.28457,"OH_t_low":263,"OH_t_high":333}
{"cmpd_name":"allyl ether","cmpd_mwt":98.14,"cmpd_formula":"C6H10O","cmpd_type":"unsaturated ether","cmpd_smiles":"C=CCOCC=C","cmpd_inchi":"InChI=1S/C6H10O/c1-3-5-7-6-4-2/h3-4H,1-2,5-6H2","cmpd_inchikey":"ATVJXMYDOSMEPO-UHFFFAOYSA-N","OH_k298":6.3e-11,"OH_uncert":0.15,"OH_A":1.43e-11,"OH_B":-442,"OH_t_low":263,"OH_t_high":358}
{"cmpd_name":"allyl ethyl ether","cmpd_mwt":86.13,"cmpd_formula":"C5H10O","cmpd_type":"unsaturated ether","cmpd_smiles":"CCOCC=C","cmpd_inchi":"InChI=1S/C5H10O/c1-3-5-6-4-2/h3H,1,4-5H2,2H3","cmpd_inchikey":"OJPSFJLSZZTSDF-UHFFFAOYSA-N","OH_k298":3.95e-11,"OH_uncert":0.16,"OH_A":5.97e-12,"OH_B":-563,"OH_t_low":263,"OH_t_high":358,"O3_k298":8.69e-18,"O3_uncert":0.14}
{"cmpd_name":"2-methoxy-6-(trifluoromethyl)pyridine","cmpd_mwt":177.12,"cmpd_formula":"C7H6NOF3","cmpd_type":"amine","cmpd_smiles":"COc1cccc(n1)C(F)(F)F","cmpd_inchi":"InChI=1S/C7H6F3NO/c1-12-6-4-2-3-5(11-6)7(8,9)10/h2-4H,1H3","cmpd_inchikey":"VBEYJZVICNLLDA-UHFFFAOYSA-N","OH_k298":1.54e-12,"OH_uncert":0.14}
{"cmpd_name":"diethylamine","cmpd_mwt":73.14,"cmpd_formula":"C4H11N","cmpd_type":"alkyl amine","cmpd_smiles":"CCNCC","cmpd_inchi":"InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3","cmpd_inchikey":"HPNMFZURTQLUMO-UHFFFAOYSA-N","OH_k298":8.89e-11,"OH_uncert":0.29}
{"cmpd_name":"1,1,3,3,3-pentamethyldisiloxan-1-ol","cmpd_mwt":164.35,"cmpd_formula":"C5H16O2Si2","cmpd_type":"unclassified","cmpd_smiles":"C[Si](O[Si](O)(C)C)(C)C","cmpd_inchi":"InChI=1S/C5H16O2Si2/c1-8(2,3)7-9(4,5)6/h6H,1-5H3","cmpd_inchikey":"FGOLZCPMTWJPOU-UHFFFAOYSA-N","OH_k298":1.76e-12,"OH_uncert":0.22}
{"cmpd_name":"hymexazol","cmpd_mwt":99.09,"cmpd_formula":"C4H5NO2","cmpd_type":"amine","cmpd_smiles":"Oc1noc(c1)C","cmpd_inchi":"InChI=1S/C4H5NO2/c1-3-2-4(6)5-7-3/h2H,1H3,(H,5,6)","cmpd_inchikey":"KGVPNLBXJKTABS-UHFFFAOYSA-N","OH_k298":4.9e-12,"OH_uncert":0.1}
{"cmpd_name":"isoxazole","cmpd_mwt":69.06,"cmpd_formula":"C3H3NO","cmpd_type":"amine","cmpd_smiles":"c1ccno1","cmpd_inchi":"InChI=1S/C3H3NO/c1-2-4-5-3-1/h1-3H","cmpd_inchikey":"CTAPFRYPJLPFDF-UHFFFAOYSA-N","OH_k298":1.1e-12,"OH_uncert":0.1}
{"cmpd_name":"2-aminoethanol","cmpd_mwt":61.08,"cmpd_formula":"C2H7NO","cmpd_type":"amine","cmpd_smiles":"NCCO","cmpd_inchi":"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2","cmpd_inchikey":"HZAXFHJVJLSVMW-UHFFFAOYSA-N","OH_k298":7.94e-11,"OH_uncert":0.15}
{"cmpd_name":"propachlor","cmpd_mwt":211.69,"cmpd_formula":"C11H14NOCl","cmpd_type":"amine","cmpd_smiles":"ClCC(=O)N(c1ccccc1)C(C)C","cmpd_inchi":"InChI=1S/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3","cmpd_inchikey":"MFOUDYKPLGXPGO-UHFFFAOYSA-N","OH_k298":1.5e-11,"OH_uncert":0.2}
{"cmpd_name":"N,N-diisopropylaniline","cmpd_mwt":177.29,"cmpd_formula":"C12H19N","cmpd_type":"amine","cmpd_smiles":"CC(N(c1ccccc1)C(C)C)C","cmpd_inchi":"InChI=1S/C12H19N/c1-10(2)13(11(3)4)12-8-6-5-7-9-12/h5-11H,1-4H3","cmpd_inchikey":"OVSARSKQWCLSJT-UHFFFAOYSA-N","OH_k298":4.4e-11,"OH_uncert":0.11}
{"cmpd_name":"N-methylacetanilide","cmpd_mwt":149.19,"cmpd_formula":"C9H11NO","cmpd_type":"amine","cmpd_smiles":"CN(c1ccccc1)C(=O)C","cmpd_inchi":"InChI=1S/C9H11NO/c1-8(11)10(2)9-6-4-3-5-7-9/h3-7H,1-2H3","cmpd_inchikey":"LMTGCJANOQOGPI-UHFFFAOYSA-N","OH_k298":2.7e-11,"OH_uncert":0.1}
{"cmpd_name":"(E)-4-hydroperoxy-2-hexenal","cmpd_mwt":130.14,"cmpd_formula":"C6H10O3","cmpd_type":"unsaturated non-aromatic oxygenate","cmpd_smiles":"CCC(/C=C/C=O)OO","cmpd_inchi":"InChI=1S/C6H10O3/c1-2-6(9-8)4-3-5-7/h3-6,8H,2H2,1H3/b4-3+","cmpd_inchikey":"MBDHGTINVXQISQ-ONEGZZNKSA-N","OH_k298":5.1e-11,"OH_uncert":0.35,"O3_k298":1.2e-18,"O3_uncert":0.2}
{"cmpd_name":"(Z)-3-hexenal","cmpd_mwt":98.14,"cmpd_formula":"C6H10O","cmpd_type":"unsaturated aldehyde","cmpd_smiles":"CC/C=C\\CC=O","cmpd_inchi":"InChI=1S/C6H10O/c1-2-3-4-5-6-7/h3-4,6H,2,5H2,1H3/b4-3-","cmpd_inchikey":"GXANMBISFKBPEX-ARJAWSKDSA-N","OH_k298":6.9e-11,"OH_uncert":0.13,"O3_k298":3.5e-17,"O3_uncert":0.2}
{"cmpd_name":"3-chloro-1,1,1,2,4,4,4-heptafluoro-2-butene","cmpd_mwt":216.48,"cmpd_formula":"C4F7Cl","cmpd_type":"unsaturated halogen-containing hydrocarbon (multiple halogens)","cmpd_smiles":"FC(=C(C(F)(F)F)Cl)C(F)(F)F","cmpd_inchi":"InChI=1S/C4ClF7/c5-1(3(7,8)9)2(6)4(10,11)12","cmpd_inchikey":"WZCQDYGWGDYQNC-UHFFFAOYSA-N","OH_k298":3.3e-13,"OH_uncert":0.27}
{"cmpd_name":"4,4,4-trifluoro-2-buten-1-ol","cmpd_mwt":126.08,"cmpd_formula":"C4H5OF3","cmpd_type":"unsaturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"OCC=CC(F)(F)F","cmpd_inchi":"InChI=1S/C4H5F3O/c5-4(6,7)2-1-3-8/h1-2,8H,3H2","cmpd_inchikey":"UUTWQLLIVDODPQ-UHFFFAOYSA-N","OH_k298":3.3e-11,"OH_uncert":0.27}
{"cmpd_name":"methyl N,N,N′,N′-tetramethylphosphorodiamidate","cmpd_mwt":166.16,"cmpd_formula":"C5H15N2O2P","cmpd_type":"unclassified","cmpd_smiles":"COP(=O)(N(C)C)N(C)C","cmpd_inchi":"InChI=1S/C5H15N2O2P/c1-6(2)10(8,9-5)7(3)4/h1-5H3","cmpd_inchikey":"INVSPTPFWCPGCR-UHFFFAOYSA-N","OH_k298":1.73e-10,"OH_uncert":0.1,"OH_A":4.96e-12,"OH_B":-1058,"OH_t_low":281,"OH_t_high":349,"NO3_k298":1.4e-12,"NO3_uncert":0.1}
{"cmpd_name":"ethyl N,N,N′,N′-tetramethylphosphorodiamidate","cmpd_mwt":180.19,"cmpd_formula":"C6H17N2O2P","cmpd_type":"unclassified","cmpd_smiles":"CCOP(=O)(N(C)C)N(C)C","cmpd_inchi":"InChI=1S/C6H17N2O2P/c1-6-10-11(9,7(2)3)8(4)5/h6H2,1-5H3","cmpd_inchikey":"WOQVAMZDMJUHGB-UHFFFAOYSA-N","OH_k298":2.07e-10,"OH_uncert":0.1,"OH_A":4.46e-12,"OH_B":-1144,"OH_t_low":281,"OH_t_high":349}
{"cmpd_name":"O,S-dimethyl methylphosphonothioate","cmpd_mwt":140.14,"cmpd_formula":"C3H9O2PS","cmpd_type":"unclassified","cmpd_smiles":"COP(=O)(SC)C","cmpd_inchi":"InChI=1S/C3H9O2PS/c1-5-6(2,4)7-3/h1-3H3","cmpd_inchikey":"XXJOBAQYIIOHIP-UHFFFAOYSA-N","OH_k298":1.37e-11,"OH_uncert":0.1,"OH_A":1.31e-13,"OH_B":-1370,"OH_t_low":281,"OH_t_high":349}
{"cmpd_name":"(E+Z)-2-formylcinnamaldehyde","cmpd_mwt":160.17,"cmpd_formula":"C10H8O2","cmpd_type":"mixed oxygenate","cmpd_smiles":"O=CC=Cc1ccccc1C=O","cmpd_inchi":"InChI=1S/C10H8O2/c11-7-3-6-9-4-1-2-5-10(9)8-12/h1-8H","cmpd_inchikey":"NKUFAJLJAJWLPR-UHFFFAOYSA-N","OH_k298":2.1e-11}
{"cmpd_name":"(E)-2-formylcinnamaldehyde","cmpd_mwt":160.17,"cmpd_formula":"C10H8O2","cmpd_type":"mixed oxygenate","cmpd_smiles":"O=C/C=C/c1ccccc1C=O","cmpd_inchi":"InChI=1S/C10H8O2/c11-7-3-6-9-4-1-2-5-10(9)8-12/h1-8H/b6-3+","cmpd_inchikey":"NKUFAJLJAJWLPR-ZZXKWVIFSA-N","O3_k298":1.8e-18,"O3_uncert":0.3,"NO3_k298":4.3e-14}
{"cmpd_name":"2,4,5-trimethylbenzaldehyde","cmpd_mwt":148.2,"cmpd_formula":"C10H12O","cmpd_type":"aromatic aldehyde","cmpd_smiles":"O=Cc1cc(C)c(cc1C)C","cmpd_inchi":"InChI=1S/C10H12O/c1-7-4-9(3)10(6-11)5-8(7)2/h4-6H,1-3H3","cmpd_inchikey":"LROJZZICACKNJL-UHFFFAOYSA-N","OH_k298":4.27e-11,"OH_uncert":0.1}
{"cmpd_name":"3-methyl-3-hexene-2,5-dione","cmpd_mwt":126.15,"cmpd_formula":"C7H10O2","cmpd_type":"unsaturated ketone","cmpd_smiles":"CC(=O)C=C(C(=O)C)C","cmpd_inchi":"InChI=1S/C7H10O2/c1-5(7(3)9)4-6(2)8/h4H,1-3H3","cmpd_inchikey":"SGWFXGZCQBUONH-UHFFFAOYSA-N","OH_k298":9.4e-11,"OH_uncert":0.12}
{"cmpd_name":"methyl chavicol","cmpd_mwt":148.2,"cmpd_formula":"C10H12O","cmpd_type":"mixed oxygenate","cmpd_smiles":"COc1ccc(cc1)CC=C","cmpd_inchi":"InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3","cmpd_inchikey":"ZFMSMUAANRJZFM-UHFFFAOYSA-N","OH_k298":5.2e-11,"OH_uncert":0.15,"O3_k298":1.03e-17,"O3_uncert":0.22,"NO3_k298":3.58e-14,"NO3_uncert":0.19}
{"cmpd_name":"N-ethyl-2,2,3,3,4,4,4-heptafluorobutanamide","cmpd_mwt":241.11,"cmpd_formula":"C6H6NOF7","cmpd_type":"amine","cmpd_smiles":"CCNC(=O)C(C(C(F)(F)F)(F)F)(F)F","cmpd_inchi":"InChI=1S/C6H6F7NO/c1-2-14-3(15)4(7,8)5(9,10)6(11,12)13/h2H2,1H3,(H,14,15)","cmpd_inchikey":"PNDQTLWFMTZBFC-UHFFFAOYSA-N","OH_k298":2.65e-12,"OH_uncert":0.19,"Cl_k298":2.08e-11,"Cl_uncert":0.1}
{"cmpd_name":"1-(2-methyl-2-oxiranyl)ethane-1,2-diol","cmpd_mwt":118.13,"cmpd_formula":"C5H10O3","cmpd_type":"alcohol or glycol ether","cmpd_smiles":"CC1(CO1)C(CO)O","cmpd_inchi":"InChI=1S/C5H10O3/c1-5(3-8-5)4(7)2-6/h4,6-7H,2-3H2,1H3","cmpd_inchikey":"REKLCZSNEUFIBP-UHFFFAOYSA-N","OH_k298":3.52e-11,"OH_uncert":0.2}
{"cmpd_name":"(3-methyl-3-methylol-oxiran-2-yl)methanol","cmpd_mwt":118.13,"cmpd_formula":"C5H10O3","cmpd_type":"alcohol or glycol ether","cmpd_smiles":"OCC1OC1(C)CO","cmpd_inchi":"InChI=1S/C5H10O3/c1-5(3-7)4(2-6)8-5/h4,6-7H,2-3H2,1H3","cmpd_inchikey":"FLVAIUDBQNOKHB-UHFFFAOYSA-N","OH_k298":3.6e-11,"OH_uncert":0.21}
{"cmpd_name":"[(E)-3-methyl-3-methylol-oxiran-2-yl]methanol","cmpd_mwt":118.13,"cmpd_formula":"C5H10O3","cmpd_type":"alcohol or glycol ether","cmpd_smiles":"OC[C@H]1O[C@]1(C)CO","cmpd_inchi":"InChI=1S/C5H10O3/c1-5(3-7)4(2-6)8-5/h4,6-7H,2-3H2,1H3/t4-,5-/m1/s1","cmpd_inchikey":"FLVAIUDBQNOKHB-RFZPGFLSSA-N","OH_k298":9.8e-12,"OH_uncert":0.1}
{"cmpd_name":"3,3,4,4-tetrafluorocyclobutene","cmpd_mwt":126.05,"cmpd_formula":"C4H2F4","cmpd_type":"unsaturated halogen-containing hydrocarbon (multiple halogens)","cmpd_smiles":"FC1(F)C=CC1(F)F","cmpd_inchi":"InChI=1S/C4H2F4/c5-3(6)1-2-4(3,7)8/h1-2H","cmpd_inchikey":"GHTJJDFBXCKNEO-UHFFFAOYSA-N","OH_k298":1.73e-13,"OH_uncert":0.1,"OH_A":3.28e-13,"OH_B":190,"OH_t_low":253,"OH_t_high":328}
{"cmpd_name":"epichlorohydrin","cmpd_mwt":92.52,"cmpd_formula":"C3H5OCl","cmpd_type":"saturated halogen-containing oxygenate (halogens separated)","cmpd_smiles":"ClCC1CO1","cmpd_inchi":"InChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2","cmpd_inchikey":"BRLQWZUYTZBJKN-UHFFFAOYSA-N","OH_k298":3.97e-13,"OH_uncert":0.1,"OH_A":1.05e-14,"OH_B":-1082,"OH_n":5.16,"OH_t_low":230,"OH_t_high":370}
{"cmpd_name":"morpholine","cmpd_mwt":87.12,"cmpd_formula":"C4H9NO","cmpd_type":"amine","cmpd_smiles":"C1CNCCO1","cmpd_inchi":"InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2","cmpd_inchikey":"YNAVUWVOSKDBBP-UHFFFAOYSA-N","OH_k298":1.1e-10,"OH_uncert":0.39,"OH_A":1.52e-11,"OH_B":-590,"OH_t_low":298,"OH_t_high":363}
{"cmpd_name":"N-formylmorpholine","cmpd_mwt":115.13,"cmpd_formula":"C5H9NO2","cmpd_type":"amine","cmpd_smiles":"O=CN1CCOCC1","cmpd_inchi":"InChI=1S/C5H9NO2/c7-5-6-1-3-8-4-2-6/h5H,1-4H2","cmpd_inchikey":"LCEDQNDDFOCWGG-UHFFFAOYSA-N","OH_k298":4e-11,"OH_uncert":0.28}
{"cmpd_name":"N-acetlymorpholine","cmpd_mwt":129.16,"cmpd_formula":"C6H11NO2","cmpd_type":"amine","cmpd_smiles":"CC(=O)N1CCOCC1","cmpd_inchi":"InChI=1S/C6H11NO2/c1-6(8)7-2-4-9-5-3-7/h2-5H2,1H3","cmpd_inchikey":"KYWXRBNOYGGPIZ-UHFFFAOYSA-N","OH_k298":3.8e-11,"OH_uncert":0.26}
{"cmpd_name":"3,4-dihydropyran","cmpd_mwt":84.12,"cmpd_formula":"C5H8O","cmpd_type":"unsaturated ether","cmpd_smiles":"C1COC=CC1","cmpd_inchi":"InChI=1S/C5H8O/c1-2-4-6-5-3-1/h2,4H,1,3,5H2","cmpd_inchikey":"BUDQDWGNQVEFAC-UHFFFAOYSA-N","OH_k298":1.14e-10,"OH_uncert":0.23,"O3_k298":3.14e-16,"O3_uncert":0.2,"Cl_k298":6.15e-10,"Cl_uncert":0.14}
{"cmpd_name":"beta-butyro-lactone","cmpd_mwt":86.09,"cmpd_formula":"C4H6O2","cmpd_type":"ester","cmpd_smiles":"CC1CC(=O)O1","cmpd_inchi":"InChI=1S/C4H6O2/c1-3-2-4(5)6-3/h3H,2H2,1H3","cmpd_inchikey":"GSCLMSFRWBPUSK-UHFFFAOYSA-N","OH_k298":9.7e-13,"OH_uncert":0.27}
{"cmpd_name":"gamma-butyro-lactone","cmpd_mwt":86.09,"cmpd_formula":"C4H6O2","cmpd_type":"ester","cmpd_smiles":"O=C1CCCO1","cmpd_inchi":"InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2","cmpd_inchikey":"YEJRWHAVMIAJKC-UHFFFAOYSA-N","OH_k298":2.9e-12,"OH_uncert":0.16}
{"cmpd_name":"delta-valero-lactone","cmpd_mwt":100.12,"cmpd_formula":"C5H8O2","cmpd_type":"ester","cmpd_smiles":"O=C1CCCCO1","cmpd_inchi":"InChI=1S/C5H8O2/c6-5-3-1-2-4-7-5/h1-4H2","cmpd_inchikey":"OZJPLYNZGCXSJM-UHFFFAOYSA-N","OH_k298":5.24e-12,"OH_uncert":0.12}
{"cmpd_name":"formamide","cmpd_mwt":45.04,"cmpd_formula":"CH3NO","cmpd_type":"amine","cmpd_smiles":"NC=O","cmpd_inchi":"InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3)","cmpd_inchikey":"ZHNUHDYFZUAESO-UHFFFAOYSA-N","OH_k298":4.47e-12,"OH_uncert":0.15,"Cl_k298":4.5e-11,"Cl_uncert":0.25}
{"cmpd_name":"acetamide","cmpd_mwt":59.07,"cmpd_formula":"C2H5NO","cmpd_type":"amine","cmpd_smiles":"CC(=O)N","cmpd_inchi":"InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)","cmpd_inchikey":"DLFVBJFMPXGRIB-UHFFFAOYSA-N","OH_k298":7.7e-13,"OH_uncert":0.45,"Cl_k298":2.2e-11,"Cl_uncert":0.25}
{"cmpd_name":"(E)-4-methoxy-perfluorohept-3-ene","cmpd_mwt":362.09,"cmpd_formula":"C8H3OF13","cmpd_type":"unsaturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"CO/C(=C(\\C(C(F)(F)F)(F)F)/F)/C(C(C(F)(F)F)(F)F)(F)F","cmpd_inchi":"InChI=1S/C8H3F13O/c1-22-3(2(9)4(10,11)7(16,17)18)5(12,13)6(14,15)8(19,20)21/h1H3/b3-2+","cmpd_inchikey":"MCLOSLDOSVVONU-NSCUHMNNSA-N","OH_k298":2.87e-12,"OH_uncert":0.1}
{"cmpd_name":"(E)-3-methoxy-perfluorohept-3-ene","cmpd_mwt":362.09,"cmpd_formula":"C8H3OF13","cmpd_type":"unsaturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"CO/C(=C(\\C(C(C(F)(F)F)(F)F)(F)F)/F)/C(C(F)(F)F)(F)F","cmpd_inchi":"InChI=1S/C8H3F13O/c1-22-3(5(12,13)7(16,17)18)2(9)4(10,11)6(14,15)8(19,20)21/h1H3/b3-2+","cmpd_inchikey":"VEOVFFHCEBTNBP-NSCUHMNNSA-N","OH_k298":2.62e-12,"OH_uncert":0.1}
{"cmpd_name":"(E)-5(RS)-methoxy-perfluorohept-3-ene","cmpd_mwt":362.09,"cmpd_formula":"C8H3OF13","cmpd_type":"unsaturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"COC(C(C(F)(F)F)(F)F)(/C(=C(/C(C(F)(F)F)(F)F)\\F)/F)F","cmpd_inchi":"InChI=1S/C8H3F13O/c1-22-5(13,6(14,15)8(19,20)21)3(10)2(9)4(11,12)7(16,17)18/h1H3/b3-2+","cmpd_inchikey":"PTKJSFYAFCRXCI-NSCUHMNNSA-N","OH_k298":3.19e-13,"OH_uncert":0.1}
{"cmpd_name":"(E)-4(RS)-methoxy-perfluorohept-2-ene","cmpd_mwt":362.09,"cmpd_formula":"C8H3OF13","cmpd_type":"unsaturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"COC(C(C(C(F)(F)F)(F)F)(F)F)(/C(=C(/C(F)(F)F)\\F)/F)F","cmpd_inchi":"InChI=1S/C8H3F13O/c1-22-4(11,2(9)3(10)5(12,13)14)6(15,16)7(17,18)8(19,20)21/h1H3/b3-2+","cmpd_inchikey":"FXLKVRPCTNDVPR-NSCUHMNNSA-N","OH_k298":4.22e-13,"OH_uncert":0.1}
{"cmpd_name":"(Z)-3-methoxy-perfluorohept-3-ene","cmpd_mwt":362.09,"cmpd_formula":"C8H3OF13","cmpd_type":"unsaturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"CO/C(=C(/C(C(C(F)(F)F)(F)F)(F)F)\\F)/C(C(F)(F)F)(F)F","cmpd_inchi":"InChI=1S/C8H3F13O/c1-22-3(5(12,13)7(16,17)18)2(9)4(10,11)6(14,15)8(19,20)21/h1H3/b3-2-","cmpd_inchikey":"VEOVFFHCEBTNBP-IHWYPQMZSA-N","OH_k298":1.04e-13,"OH_uncert":0.1}
{"cmpd_name":"(Z)-4-methoxy-perfluorohept-3-ene","cmpd_mwt":362.09,"cmpd_formula":"C8H3OF13","cmpd_type":"unsaturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"CO/C(=C(/C(C(F)(F)F)(F)F)\\F)/C(C(C(F)(F)F)(F)F)(F)F","cmpd_inchi":"InChI=1S/C8H3F13O/c1-22-3(2(9)4(10,11)7(16,17)18)5(12,13)6(14,15)8(19,20)21/h1H3/b3-2-","cmpd_inchikey":"MCLOSLDOSVVONU-IHWYPQMZSA-N","OH_k298":2.73e-13,"OH_uncert":0.1}
{"cmpd_name":"phenylacetylene","cmpd_mwt":102.13,"cmpd_formula":"C8H6","cmpd_type":"aromatic hydrocarbon with extra double or triple bonds","cmpd_smiles":"C#Cc1ccccc1","cmpd_inchi":"InChI=1S/C8H6/c1-2-8-6-4-3-5-7-8/h1,3-7H","cmpd_inchikey":"UEXCJVNBTNXOEH-UHFFFAOYSA-N","OH_k298":8.75e-11,"OH_uncert":0.1,"OH_A":8.75e-11,"OH_B":0,"OH_t_low":298,"OH_t_high":423}
{"cmpd_name":"methyl isothiocyanate","cmpd_mwt":73.12,"cmpd_formula":"C2H3NS","cmpd_type":"unclassified","cmpd_smiles":"CN=C=S","cmpd_inchi":"InChI=1S/C2H3NS/c1-3-2-4/h1H3","cmpd_inchikey":"LGDSHSYDSCRFAB-UHFFFAOYSA-N","OH_k298":1.69e-11,"OH_uncert":0.18}
{"cmpd_name":"methyl isocyanate","cmpd_mwt":57.05,"cmpd_formula":"C2H3NO","cmpd_type":"unclassified","cmpd_smiles":"CN=C=O","cmpd_inchi":"InChI=1S/C2H3NO/c1-3-2-4/h1H3","cmpd_inchikey":"HAMGRBXTJNITHG-UHFFFAOYSA-N","OH_k298":1.36e-13,"OH_A":6.11e-12,"OH_B":1119,"OH_t_low":295,"OH_t_high":375,"Cl_k298":6.12e-12,"Cl_uncert":0.15}
{"cmpd_name":"methylnitramine","cmpd_mwt":76.05,"cmpd_formula":"CH4N2O2","cmpd_type":"unclassified","cmpd_smiles":"[O-][N+](=O)NC","cmpd_inchi":"InChI=1S/CH4N2O2/c1-2-3(4)5/h2H,1H3","cmpd_inchikey":"ARCZSDSOONGBRX-UHFFFAOYSA-N","OH_k298":9.5e-13,"OH_uncert":0.2}
{"cmpd_name":"chlorpyrifos","cmpd_mwt":350.59,"cmpd_formula":"C9H11NO3PSCl3","cmpd_type":"unclassified","cmpd_smiles":"CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC","cmpd_inchi":"InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3","cmpd_inchikey":"SBPBAQFWLVIOKP-UHFFFAOYSA-N","OH_k298":9.1e-11,"OH_uncert":0.23}
{"cmpd_name":"chlorpyrifos-oxon","cmpd_mwt":334.52,"cmpd_formula":"C9H11NO4PCl3","cmpd_type":"unclassified","cmpd_smiles":"CCOP(=O)(Oc1nc(Cl)c(cc1Cl)Cl)OCC","cmpd_inchi":"InChI=1S/C9H11Cl3NO4P/c1-3-15-18(14,16-4-2)17-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3","cmpd_inchikey":"OTMOUPHCTWPNSL-UHFFFAOYSA-N","OH_k298":1.7e-11,"OH_u_fac":1.5}
{"cmpd_name":"ethalfluralin","cmpd_mwt":333.26,"cmpd_formula":"C13H14N3O4F3","cmpd_type":"unclassified","cmpd_smiles":"CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC(=C)C","cmpd_inchi":"InChI=1S/C13H14F3N3O4/c1-4-17(7-8(2)3)12-10(18(20)21)5-9(13(14,15)16)6-11(12)19(22)23/h5-6H,2,4,7H2,1,3H3","cmpd_inchikey":"PTFJIKYUEPWBMS-UHFFFAOYSA-N","OH_k298":3.5e-11,"OH_uncert":0.26,"O3_k298":1.6e-17,"O3_uncert":0.25}
{"cmpd_name":"piperazine","cmpd_mwt":86.14,"cmpd_formula":"C4H10N2","cmpd_type":"alkyl amine","cmpd_smiles":"N1CCNCC1","cmpd_inchi":"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2","cmpd_inchikey":"GLUUGHFHXGJENI-UHFFFAOYSA-N","OH_k298":2.38e-10,"OH_uncert":0.12,"OH_A":2.8e-11,"OH_B":-634,"OH_t_low":298,"OH_t_high":506}
{"cmpd_name":"perfluoro propyl vinyl ether","cmpd_mwt":212.07,"cmpd_formula":"C5H3OF7","cmpd_type":"unsaturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"C=COC(C(C(F)(F)F)(F)F)(F)F","cmpd_inchi":"InChI=1S/C5H3F7O/c1-2-13-5(11,12)3(6,7)4(8,9)10/h2H,1H2","cmpd_inchikey":"DAVCAHWKKDIRLY-UHFFFAOYSA-N","OH_k298":3.4e-12,"OH_uncert":0.1,"OH_A":4.88e-13,"OH_B":-564,"OH_t_low":212,"OH_t_high":298}
{"cmpd_name":"(Z)-1,4-dimethylcyclohexane","cmpd_mwt":112.21,"cmpd_formula":"C8H16","cmpd_type":"cyclic alkane","cmpd_smiles":"C[C@@H]1CC[C@@H](CC1)C","cmpd_inchi":"InChI=1S/C8H16/c1-7-3-5-8(2)6-4-7/h7-8H,3-6H2,1-2H3/t7-,8+","cmpd_inchikey":"QRMPKOFEUHIBNM-OCAPTIKFSA-N","OH_k298":1.49e-11,"OH_uncert":0.11,"Cl_k298":2.89e-10,"Cl_uncert":0.1}
{"cmpd_name":"(E)-1,4-dimethylcyclohexane","cmpd_mwt":112.21,"cmpd_formula":"C8H16","cmpd_type":"cyclic alkane","cmpd_smiles":"C[C@@H]1CC[C@H](CC1)C","cmpd_inchi":"InChI=1S/C8H16/c1-7-3-5-8(2)6-4-7/h7-8H,3-6H2,1-2H3/t7-,8-","cmpd_inchikey":"QRMPKOFEUHIBNM-ZKCHVHJHSA-N","OH_k298":1.31e-11,"OH_uncert":0.15,"Cl_k298":3.26e-10,"Cl_uncert":0.16}
{"cmpd_name":"1,3,5-trimethylcyclohexane","cmpd_mwt":126.24,"cmpd_formula":"C9H18","cmpd_type":"cyclic alkane","cmpd_smiles":"CC1CC(C)CC(C1)C","cmpd_inchi":"InChI=1S/C9H18/c1-7-4-8(2)6-9(3)5-7/h7-9H,4-6H2,1-3H3","cmpd_inchikey":"ODNRTOSCFYDTKF-UHFFFAOYSA-N","OH_k298":1.77e-11,"OH_uncert":0.13,"Cl_k298":2.61e-10,"Cl_uncert":0.16}
{"cmpd_name":"2,6-dimethylbenzoquinone","cmpd_mwt":136.15,"cmpd_formula":"C8H8O2","cmpd_type":"unsaturated ketone","cmpd_smiles":"O=C1C=C(C)C(=O)C(=C1)C","cmpd_inchi":"InChI=1S/C8H8O2/c1-5-3-7(9)4-6(2)8(5)10/h3-4H,1-2H3","cmpd_inchikey":"SENUUPBBLQWHMF-UHFFFAOYSA-N","OH_k298":1.93e-11,"OH_uncert":0.1,"OH_A":5.11e-12,"OH_B":-399,"OH_t_low":285,"OH_t_high":313}
{"cmpd_name":"2,5-dimethylbenzoquinone","cmpd_mwt":136.15,"cmpd_formula":"C8H8O2","cmpd_type":"unsaturated ketone","cmpd_smiles":"CC1=CC(=O)C(=CC1=O)C","cmpd_inchi":"InChI=1S/C8H8O2/c1-5-3-8(10)6(2)4-7(5)9/h3-4H,1-2H3","cmpd_inchikey":"MYKLQMNSFPAPLZ-UHFFFAOYSA-N","OH_k298":2.05e-11,"OH_uncert":0.22,"OH_A":8.59e-12,"OH_B":-228,"OH_t_low":284,"OH_t_high":313}
{"cmpd_name":"(E)-4-hexen-1-ol","cmpd_mwt":100.16,"cmpd_formula":"C6H12O","cmpd_type":"unsaturated alcohol","cmpd_smiles":"C/C=C/CCCO","cmpd_inchi":"InChI=1S/C6H12O/c1-2-3-4-5-6-7/h2-3,7H,4-6H2,1H3/b3-2+","cmpd_inchikey":"VTIODUHBZHNXFP-NSCUHMNNSA-N","OH_k298":7.14e-11,"OH_uncert":0.17,"O3_k298":1.26e-16,"O3_uncert":0.23}
{"cmpd_name":"(Z)-3-hepten-1-ol","cmpd_mwt":114.19,"cmpd_formula":"C7H14O","cmpd_type":"unsaturated alcohol","cmpd_smiles":"CCC/C=C\\CCO","cmpd_inchi":"InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h4-5,8H,2-3,6-7H2,1H3/b5-4-","cmpd_inchikey":"SDZQUCJFTUULJX-PLNGDYQASA-N","OH_k298":1.28e-10,"OH_uncert":0.18}
{"cmpd_name":"(Z)-3-octen-1-ol","cmpd_mwt":128.21,"cmpd_formula":"C8H16O","cmpd_type":"unsaturated alcohol","cmpd_smiles":"CCCC/C=C\\CCO","cmpd_inchi":"InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h5-6,9H,2-4,7-8H2,1H3/b6-5-","cmpd_inchikey":"YDXQPTHHAPCTPP-WAYWQWQTSA-N","OH_k298":1.49e-10,"OH_uncert":0.23}
{"cmpd_name":"1-methoxy-2-methylbenzene","cmpd_mwt":122.16,"cmpd_formula":"C8H10O","cmpd_type":"aromatic ether","cmpd_smiles":"COc1ccccc1C","cmpd_inchi":"InChI=1S/C8H10O/c1-7-5-3-4-6-8(7)9-2/h3-6H,1-2H3","cmpd_inchikey":"DTFKRVXLBCAIOZ-UHFFFAOYSA-N","OH_k298":4.56e-11,"OH_uncert":0.11}
{"cmpd_name":"2,4-pentanedione","cmpd_mwt":100.12,"cmpd_formula":"C5H8O2","cmpd_type":"ketone","cmpd_smiles":"CC(=O)CC(=O)C","cmpd_inchi":"InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3","cmpd_inchikey":"YRKCREAYFQTBPV-UHFFFAOYSA-N","OH_k298":8.76e-11,"OH_uncert":0.31,"OH_A":5.2e-12,"OH_B":-824,"OH_t_low":298,"OH_t_high":338}
{"cmpd_name":"N-methylethanolamine","cmpd_mwt":75.11,"cmpd_formula":"C3H9NO","cmpd_type":"amine","cmpd_smiles":"CNCCO","cmpd_inchi":"InChI=1S/C3H9NO/c1-4-2-3-5/h4-5H,2-3H2,1H3","cmpd_inchikey":"OPKOKAMJFNKNAS-UHFFFAOYSA-N","OH_k298":8.26e-11,"OH_uncert":0.1,"OH_A":8.47e-11,"OH_B":0,"OH_n":-0.79,"OH_t_low":300,"OH_t_high":500}
{"cmpd_name":"diacetylene","cmpd_mwt":50.06,"cmpd_formula":"C4H2","cmpd_type":"alkyne","cmpd_smiles":"C#CC#C","cmpd_inchi":"InChI=1S/C4H2/c1-3-4-2/h1-2H","cmpd_inchikey":"LLCSWKVOHICRDD-UHFFFAOYSA-N","OH_k298":1e-11,"OH_uncert":0.3,"OH_A":1e-11,"OH_B":0,"OH_t_low":290,"OH_t_high":670,"Cl_k298":4.8e-11,"Cl_uncert":0.19}
{"cmpd_name":"vinyl acetylene","cmpd_mwt":52.07,"cmpd_formula":"C4H4","cmpd_type":"non-aromatic hydrocarbon with varying double bond types","cmpd_smiles":"C=CC#C","cmpd_inchi":"InChI=1S/C4H4/c1-3-4-2/h1,4H,2H2","cmpd_inchikey":"WFYPICNXBKQZGB-UHFFFAOYSA-N","OH_k298":3.27e-11,"OH_uncert":0.3,"OH_A":6.4e-12,"OH_B":-486,"OH_t_low":295,"OH_t_high":740}
{"cmpd_name":"acetyl fluoride","cmpd_mwt":62.04,"cmpd_formula":"C2H3OF","cmpd_type":"saturated halogen-containing oxygenate (halogens separated)","cmpd_smiles":"CC(=O)F","cmpd_inchi":"InChI=1S/C2H3FO/c1-2(3)4/h1H3","cmpd_inchikey":"JUCMRTZQCZRJDC-UHFFFAOYSA-N","OH_k298":7.4e-15,"OH_uncert":0.1}
{"cmpd_name":"fulvenallene","cmpd_mwt":90.12,"cmpd_formula":"C7H6","cmpd_type":"non-aromatic hydrocarbon with varying double bond types","cmpd_smiles":"C=C=C1C=CC=C1","cmpd_inchi":"InChI=1S/C7H6/c1-2-7-5-3-4-6-7/h3-6H,1H2","cmpd_inchikey":"JGLLKZLRFYVZTG-UHFFFAOYSA-N","OH_k298":8.8e-12,"OH_uncert":0.19,"OH_A":2.52e-12,"OH_B":-369,"OH_n":-2.46,"OH_t_low":298,"OH_t_high":450}
{"cmpd_name":"lindane","cmpd_mwt":290.83,"cmpd_formula":"C6H6Cl6","cmpd_type":"haloalkane (separated)","cmpd_smiles":"Cl[C@@H]1[C@H](Cl)[C@@H](Cl)[C@@H]([C@@H]([C@H]1Cl)Cl)Cl","cmpd_inchi":"InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4+,5+,6+","cmpd_inchikey":"JLYXXMFPNIAWKQ-GNIYUCBRSA-N"}
{"cmpd_name":"1,2,2,3,3,4,4-heptafluorocyclopentane","cmpd_mwt":196.07,"cmpd_formula":"C5H3F7","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"FC1CC(C(C1(F)F)(F)F)(F)F","cmpd_inchi":"InChI=1S/C5H3F7/c6-2-1-3(7,8)5(11,12)4(2,9)10/h2H,1H2","cmpd_inchikey":"IDBYQQQHBYGLEQ-UHFFFAOYSA-N","OH_k298":1.72e-14,"OH_uncert":0.1,"OH_A":9.35e-13,"OH_B":1197,"OH_t_low":253,"OH_t_high":328}
{"cmpd_name":"(E)-1,2,3,3,4,4,5,5-octafluorocyclopentane","cmpd_mwt":214.06,"cmpd_formula":"C5H2F8","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"F[C@H]1[C@H](F)C(C(C1(F)F)(F)F)(F)F","cmpd_inchi":"InChI=1S/C5H2F8/c6-1-2(7)4(10,11)5(12,13)3(1,8)9/h1-2H/t1-,2-/m0/s1","cmpd_inchikey":"QVEJLBREDQLBKB-LWMBPPNESA-N","OH_k298":1.43e-14,"OH_uncert":0.1,"OH_A":8.02e-13,"OH_B":1198,"OH_t_low":253,"OH_t_high":328}
{"cmpd_name":"(Z)-1,3,3,3-tetrafluoropropene","cmpd_mwt":114.04,"cmpd_formula":"C3H2F4","cmpd_type":"unsaturated halogen-containing hydrocarbon (multiple halogens)","cmpd_smiles":"F/C=C\\C(F)(F)F","cmpd_inchi":"InChI=1S/C3H2F4/c4-2-1-3(5,6)7/h1-2H/b2-1-","cmpd_inchikey":"CDOOAUSHHFGWSA-UPHRSURJSA-N","OH_k298":1.35e-12,"OH_uncert":0.15,"OH_A":7.51e-13,"OH_B":-174.20276,"OH_t_low":253,"OH_t_high":430}
{"cmpd_name":"1,2-dimethylpropylamine","cmpd_mwt":87.16,"cmpd_formula":"C5H13N","cmpd_type":"alkyl amine","cmpd_smiles":"CC(C(C)C)N","cmpd_inchi":"InChI=1S/C5H13N/c1-4(2)5(3)6/h4-5H,6H2,1-3H3","cmpd_inchikey":"JOZZAIIGWFLONA-UHFFFAOYSA-N","OH_k298":5.08e-11,"OH_uncert":0.2}
{"cmpd_name":"tert-pentylamine","cmpd_mwt":87.16,"cmpd_formula":"C5H13N","cmpd_type":"alkyl amine","cmpd_smiles":"CCC(N)(C)C","cmpd_inchi":"InChI=1S/C5H13N/c1-4-5(2,3)6/h4,6H2,1-3H3","cmpd_inchikey":"GELMWIVBBPAMIO-UHFFFAOYSA-N","OH_k298":8.6e-12,"OH_uncert":0.2}
{"cmpd_name":"N,N-dimethylethylamine","cmpd_mwt":73.14,"cmpd_formula":"C4H11N","cmpd_type":"alkyl amine","cmpd_smiles":"CCN(C)C","cmpd_inchi":"InChI=1S/C4H11N/c1-4-5(2)3/h4H2,1-3H3","cmpd_inchikey":"DAZXVJBJRMWXJP-UHFFFAOYSA-N","OH_k298":7.37e-11,"OH_uncert":0.2}
{"cmpd_name":"N,N-dimethylpropylamine","cmpd_mwt":87.16,"cmpd_formula":"C5H13N","cmpd_type":"alkyl amine","cmpd_smiles":"CCCN(C)C","cmpd_inchi":"InChI=1S/C5H13N/c1-4-5-6(2)3/h4-5H2,1-3H3","cmpd_inchikey":"ZUHZZVMEUAUWHY-UHFFFAOYSA-N","OH_k298":1.1e-10,"OH_uncert":0.16}
{"cmpd_name":"N,N-dimethylisopropylamine","cmpd_mwt":87.16,"cmpd_formula":"C5H13N","cmpd_type":"alkyl amine","cmpd_smiles":"CN(C(C)C)C","cmpd_inchi":"InChI=1S/C5H13N/c1-5(2)6(3)4/h5H,1-4H3","cmpd_inchikey":"VMOWKUTXPNPTEN-UHFFFAOYSA-N","OH_k298":9.79e-11,"OH_uncert":0.18}
{"cmpd_name":"N,N-diethylmethylamine","cmpd_mwt":87.16,"cmpd_formula":"C5H13N","cmpd_type":"alkyl amine","cmpd_smiles":"CCN(CC)C","cmpd_inchi":"InChI=1S/C5H13N/c1-4-6(3)5-2/h4-5H2,1-3H3","cmpd_inchikey":"GNVRJGIVDSQCOP-UHFFFAOYSA-N","OH_k298":8.92e-11,"OH_uncert":0.17}
{"cmpd_name":"triethylamine","cmpd_mwt":101.19,"cmpd_formula":"C6H15N","cmpd_type":"alkyl amine","cmpd_smiles":"CCN(CC)CC","cmpd_inchi":"InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3","cmpd_inchikey":"ZMANZCXQSJIPKH-UHFFFAOYSA-N","OH_k298":9.28e-11,"OH_uncert":0.24}
{"cmpd_name":"nicotine","cmpd_mwt":162.23,"cmpd_formula":"C10H14N2","cmpd_type":"amine","cmpd_smiles":"CN1CCCC1c1cccnc1","cmpd_inchi":"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3","cmpd_inchikey":"SNICXCGAKADSCV-UHFFFAOYSA-N","OH_k298":8.38e-11,"OH_uncert":0.1}
{"cmpd_name":"1,3,3,4,4,5,5-heptafluorocyclopentene","cmpd_mwt":194.05,"cmpd_formula":"C5HF7","cmpd_type":"unsaturated halogen-containing hydrocarbon (multiple halogens)","cmpd_smiles":"FC1=CC(C(C1(F)F)(F)F)(F)F","cmpd_inchi":"InChI=1S/C5HF7/c6-2-1-3(7,8)5(11,12)4(2,9)10/h1H","cmpd_inchikey":"AWDCOETZVBNIIV-UHFFFAOYSA-N","OH_k298":4.9e-14,"OH_uncert":0.15,"OH_A":4.07e-13,"OH_B":631,"OH_t_low":242,"OH_t_high":370}
{"cmpd_name":"pirimiphos-methyl","cmpd_mwt":305.33,"cmpd_formula":"C11H20N3O3PS","cmpd_type":"unclassified","cmpd_smiles":"CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC","cmpd_inchi":"InChI=1S/C11H20N3O3PS/c1-6-14(7-2)11-12-9(3)8-10(13-11)17-18(19,15-4)16-5/h8H,6-7H2,1-5H3","cmpd_inchikey":"QHOQHJPRIBSPCY-UHFFFAOYSA-N","OH_k298":1.14e-10,"OH_uncert":0.18}
{"cmpd_name":"2-nitrobenzaldehyde","cmpd_mwt":151.12,"cmpd_formula":"C7H5NO3","cmpd_type":"unclassified","cmpd_smiles":"O=Cc1ccccc1[N+](=O)[O-]","cmpd_inchi":"InChI=1S/C7H5NO3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H","cmpd_inchikey":"CMWKITSNTDAEDT-UHFFFAOYSA-N","OH_k298":4.85e-11,"OH_uncert":0.29,"OH_A":7e-12,"OH_B":-577,"OH_t_low":308,"OH_t_high":352}
{"cmpd_name":"4-bromo-3-chloro-3,4,4-trifluoro-1-butene","cmpd_mwt":223.42,"cmpd_formula":"C4H3F3ClBr","cmpd_type":"unsaturated halogen-containing hydrocarbon (multiple halogens)","cmpd_smiles":"C=CC(C(Br)(F)F)(Cl)F","cmpd_inchi":"InChI=1S/C4H3BrClF3/c1-2-3(6,7)4(5,8)9/h2H,1H2","cmpd_inchikey":"VULPFOSLGWWARI-UHFFFAOYSA-N","OH_k298":2.62e-12,"OH_uncert":0.1,"OH_A":6.45e-13,"OH_B":-424,"OH_t_low":230,"OH_t_high":370}
{"cmpd_name":"campholenic aldehyde","cmpd_mwt":152.23,"cmpd_formula":"C10H16O","cmpd_type":"unsaturated aldehyde","cmpd_smiles":"O=CCC1CC=C(C1(C)C)C","cmpd_inchi":"InChI=1S/C10H16O/c1-8-4-5-9(6-7-11)10(8,2)3/h4,7,9H,5-6H2,1-3H3","cmpd_inchikey":"OGCGGWYLHSJRFY-UHFFFAOYSA-N","OH_k298":6.54e-11,"OH_uncert":0.1}
{"cmpd_name":"1-hexyl nitrate","cmpd_mwt":147.17,"cmpd_formula":"C6H13NO3","cmpd_type":"unclassified","cmpd_smiles":"CCCCCCO[N+](=O)[O-]","cmpd_inchi":"InChI=1S/C6H13NO3/c1-2-3-4-5-6-10-7(8)9/h2-6H2,1H3","cmpd_inchikey":"AGDYNDJUZRMYRG-UHFFFAOYSA-N","OH_k298":3.89e-12,"OH_uncert":0.15,"OH_A":2.27e-13,"OH_B":-853,"OH_n":2.83,"OH_t_low":306,"OH_t_high":538}
{"cmpd_name":"octamethyltrisiloxane","cmpd_mwt":236.53,"cmpd_formula":"C8H24O2Si3","cmpd_type":"unclassified","cmpd_smiles":"C[Si](O[Si](C)(C)C)(O[Si](C)(C)C)C","cmpd_inchi":"InChI=1S/C8H24O2Si3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1-8H3","cmpd_inchikey":"CXQXSVUQTKDNFP-UHFFFAOYSA-N","OH_k298":1.82e-12,"OH_uncert":0.15,"Cl_k298":1.99e-10,"Cl_uncert":0.15}
{"cmpd_name":"hexamethylcyclotrisiloxane","cmpd_mwt":222.46,"cmpd_formula":"C6H18O3Si3","cmpd_type":"unclassified","cmpd_smiles":"C[Si]1(C)O[Si](C)(C)O[Si](O1)(C)C","cmpd_inchi":"InChI=1S/C6H18O3Si3/c1-10(2)7-11(3,4)9-12(5,6)8-10/h1-6H3","cmpd_inchikey":"HTDJPCNNEPUOOQ-UHFFFAOYSA-N","OH_k298":7.38e-13,"OH_uncert":0.21,"OH_A":1.1e-11,"OH_B":805,"OH_t_low":260,"OH_t_high":370,"Cl_k298":5.6e-11,"Cl_uncert":0.15}
{"cmpd_name":"octamethylcyclotetrasiloxane","cmpd_mwt":296.62,"cmpd_formula":"C8H24O4Si4","cmpd_type":"unclassified","cmpd_smiles":"C[Si]1(C)O[Si](C)(C)O[Si](O[Si](O1)(C)C)(C)C","cmpd_inchi":"InChI=1S/C8H24O4Si4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1-8H3","cmpd_inchikey":"HMMGMWAXVFQUOA-UHFFFAOYSA-N","OH_k298":1.09e-12,"OH_uncert":0.15,"OH_A":1.68e-11,"OH_B":816,"OH_t_low":270,"OH_t_high":370,"Cl_k298":1.24e-10,"Cl_uncert":0.15}
{"cmpd_name":"3,3,4,4,5,5-hexafluorocyclopentene","cmpd_mwt":176.06,"cmpd_formula":"C5H2F6","cmpd_type":"unsaturated halogen-containing hydrocarbon (multiple halogens)","cmpd_smiles":"FC1(F)C(F)(F)C=CC1(F)F","cmpd_inchi":"InChI=1S/C5H2F6/c6-3(7)1-2-4(8,9)5(3,10)11/h1-2H","cmpd_inchikey":"FHQKLIHFKVAEEP-UHFFFAOYSA-N","OH_k298":1.08e-13,"OH_uncert":0.1,"OH_A":3.72e-13,"OH_B":370,"OH_t_low":253,"OH_t_high":328}
{"cmpd_name":"(E)-1,1,1,4,4,5,5,5-octafluoro-2-pentene","cmpd_mwt":214.06,"cmpd_formula":"C5H2F8","cmpd_type":"unsaturated halogen-containing hydrocarbon (multiple halogens)","cmpd_smiles":"FC(/C=C/C(C(F)(F)F)(F)F)(F)F","cmpd_inchi":"InChI=1S/C5H2F8/c6-3(7,5(11,12)13)1-2-4(8,9)10/h1-2H/b2-1+","cmpd_inchikey":"CVMVAHSMKGITAV-OWOJBTEDSA-N","OH_k298":9.1e-14,"OH_uncert":0.1,"OH_A":7.56e-13,"OH_B":632,"OH_t_low":253,"OH_t_high":328}
{"cmpd_name":"2,3-dimethyl-1-pentene","cmpd_mwt":98.19,"cmpd_formula":"C7H14","cmpd_type":"terminal monoalkene","cmpd_smiles":"CCC(C(=C)C)C","cmpd_inchi":"InChI=1S/C7H14/c1-5-7(4)6(2)3/h7H,2,5H2,1,3-4H3","cmpd_inchikey":"LIMAEKMEXJTSNI-UHFFFAOYSA-N","OH_k298":5.7e-11,"OH_uncert":0.1,"O3_k298":5.12e-18,"O3_uncert":0.15}
{"cmpd_name":"ethylcyclohexane","cmpd_mwt":112.21,"cmpd_formula":"C8H16","cmpd_type":"cyclic alkane","cmpd_smiles":"CCC1CCCCC1","cmpd_inchi":"InChI=1S/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3","cmpd_inchikey":"IIEWJVIFRVWJOD-UHFFFAOYSA-N","OH_k298":1.34e-11,"OH_uncert":0.17,"Cl_k298":3.88e-10,"Cl_uncert":0.11}
{"cmpd_name":"2-methylheptane","cmpd_mwt":114.23,"cmpd_formula":"C8H18","cmpd_type":"branched alkane","cmpd_smiles":"CCCCCC(C)C","cmpd_inchi":"InChI=1S/C8H18/c1-4-5-6-7-8(2)3/h8H,4-7H2,1-3H3","cmpd_inchikey":"JVSWJIKNEAIKJW-UHFFFAOYSA-N"}
{"cmpd_name":"perfluoro ethyl vinyl ether","cmpd_mwt":216.03,"cmpd_formula":"C4OF8","cmpd_type":"unsaturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"FC(=C(OC(C(F)(F)F)(F)F)F)F","cmpd_inchi":"InChI=1S/C4F8O/c5-1(6)2(7)13-4(11,12)3(8,9)10","cmpd_inchikey":"GWTYBAOENKSFAY-UHFFFAOYSA-N","OH_k298":3e-12,"OH_uncert":0.1,"OH_A":6e-13,"OH_B":-480,"OH_t_low":207,"OH_t_high":300}
{"cmpd_name":"(E)-1-chloro-2,3,3,3-tetrafluoro-1-propene","cmpd_mwt":148.49,"cmpd_formula":"C3HF4Cl","cmpd_type":"unsaturated halogen-containing hydrocarbon (multiple halogens)","cmpd_smiles":"Cl/C=C(\\C(F)(F)F)/F","cmpd_inchi":"InChI=1S/C3HClF4/c4-1-2(5)3(6,7)8/h1H/b2-1+","cmpd_inchikey":"GDPWRLVSJWKGPJ-OWOJBTEDSA-N","OH_k298":1.3e-12,"OH_uncert":0.1,"OH_A":1.09e-12,"OH_B":-50,"OH_t_low":250,"OH_t_high":430}
{"cmpd_name":"(Z)-1-chloro-2,3,3,3-tetrafluoro-1-propene","cmpd_mwt":148.49,"cmpd_formula":"C3HF4Cl","cmpd_type":"unsaturated halogen-containing hydrocarbon (multiple halogens)","cmpd_smiles":"Cl/C=C(/C(F)(F)F)\\F","cmpd_inchi":"InChI=1S/C3HClF4/c4-1-2(5)3(6,7)8/h1H/b2-1-","cmpd_inchikey":"GDPWRLVSJWKGPJ-UPHRSURJSA-N","OH_k298":5.84e-13,"OH_uncert":0.1,"OH_A":8.02e-13,"OH_B":100,"OH_t_low":250,"OH_t_high":430}
{"cmpd_name":"(E)-1-chloro-2,3,3-trifluoro-1-propene","cmpd_mwt":130.5,"cmpd_formula":"C3H2F3Cl","cmpd_type":"unsaturated halogen-containing hydrocarbon (multiple halogens)","cmpd_smiles":"Cl/C=C(\\C(F)F)/F","cmpd_inchi":"InChI=1S/C3H2ClF3/c4-1-2(5)3(6)7/h1,3H/b2-1+","cmpd_inchikey":"USCSECLOSDIOTA-OWOJBTEDSA-N","OH_k298":2.54e-12,"OH_uncert":0.1,"OH_A":1.5e-12,"OH_B":-160,"OH_t_low":250,"OH_t_high":430}
{"cmpd_name":"(Z)-1-chloro-2,3,3-trifluoro-1-propene","cmpd_mwt":130.5,"cmpd_formula":"C3H2F3Cl","cmpd_type":"unsaturated halogen-containing hydrocarbon (multiple halogens)","cmpd_smiles":"Cl/C=C(/C(F)F)\\F","cmpd_inchi":"InChI=1S/C3H2ClF3/c4-1-2(5)3(6)7/h1,3H/b2-1-","cmpd_inchikey":"USCSECLOSDIOTA-UPHRSURJSA-N","OH_k298":4.48e-12,"OH_uncert":0.1,"OH_A":1.36e-12,"OH_B":-360,"OH_t_low":250,"OH_t_high":430}
{"cmpd_name":"1,1-dichloro-2,3,3,3-tetrafluoro-1-propene","cmpd_mwt":182.93,"cmpd_formula":"C3F4Cl2","cmpd_type":"unsaturated halogen-containing hydrocarbon (multiple halogens)","cmpd_smiles":"FC(=C(Cl)Cl)C(F)(F)F","cmpd_inchi":"InChI=1S/C3Cl2F4/c4-2(5)1(6)3(7,8)9","cmpd_inchikey":"QGYLHZMNVGBXDQ-UHFFFAOYSA-N","OH_k298":1.27e-12,"OH_uncert":0.1,"OH_A":6.5e-13,"OH_B":-200,"OH_t_low":250,"OH_t_high":430}
{"cmpd_name":"1,1,3,3,3-pentafluoro-1-propene","cmpd_mwt":132.03,"cmpd_formula":"C3HF5","cmpd_type":"unsaturated halogen-containing hydrocarbon (multiple halogens)","cmpd_smiles":"FC(=CC(F)(F)F)F","cmpd_inchi":"InChI=1S/C3HF5/c4-2(5)1-3(6,7)8/h1H","cmpd_inchikey":"QAERDLQYXMEHEB-UHFFFAOYSA-N","OH_k298":7.14e-13,"OH_uncert":0.1,"OH_A":4.85e-13,"OH_B":-120,"OH_t_low":250,"OH_t_high":430}
{"cmpd_name":"3-methylhexane","cmpd_mwt":100.2,"cmpd_formula":"C7H16","cmpd_type":"branched alkane","cmpd_smiles":"CCCC(CC)C","cmpd_inchi":"InChI=1S/C7H16/c1-4-6-7(3)5-2/h7H,4-6H2,1-3H3","cmpd_inchikey":"VLJXXKKOSFGPHI-UHFFFAOYSA-N","OH_k298":6.3e-12,"OH_uncert":0.1,"OH_A":6.13e-12,"OH_B":-26,"OH_n":0.74,"OH_t_low":230,"OH_t_high":385}
{"cmpd_name":"methylcycloheptane","cmpd_mwt":112.21,"cmpd_formula":"C8H16","cmpd_type":"cyclic alkane","cmpd_smiles":"CC1CCCCCC1","cmpd_inchi":"InChI=1S/C8H16/c1-8-6-4-2-3-5-7-8/h8H,2-7H2,1H3","cmpd_inchikey":"GYNNXHKOJHMOHS-UHFFFAOYSA-N","OH_k298":1.51e-11,"OH_uncert":0.1,"OH_A":2.62e-11,"OH_B":176,"OH_t_low":230,"OH_t_high":350}
{"cmpd_name":"propylcyclohexane","cmpd_mwt":126.24,"cmpd_formula":"C9H18","cmpd_type":"cyclic alkane","cmpd_smiles":"CCCC1CCCCC1","cmpd_inchi":"InChI=1S/C9H18/c1-2-6-9-7-4-3-5-8-9/h9H,2-8H2,1H3","cmpd_inchikey":"DEDZSLCZHWTGOR-UHFFFAOYSA-N","OH_k298":1.33e-11,"OH_uncert":0.1,"OH_A":2.25e-11,"OH_B":159,"OH_t_low":230,"OH_t_high":379}
{"cmpd_name":"isopropylcyclohexane","cmpd_mwt":126.24,"cmpd_formula":"C9H18","cmpd_type":"cyclic alkane","cmpd_smiles":"CC(C1CCCCC1)C","cmpd_inchi":"InChI=1S/C9H18/c1-8(2)9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3","cmpd_inchikey":"GWESVXSMPKAFAS-UHFFFAOYSA-N","OH_k298":1.44e-11,"OH_uncert":0.1,"OH_A":1.51e-11,"OH_B":20,"OH_t_low":260,"OH_t_high":379}
{"cmpd_name":"propanamide","cmpd_mwt":73.09,"cmpd_formula":"C3H7NO","cmpd_type":"amine","cmpd_smiles":"CCC(=O)N","cmpd_inchi":"InChI=1S/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5)","cmpd_inchikey":"QLNJFJADRCOGBJ-UHFFFAOYSA-N","OH_k298":1.78e-12,"OH_uncert":0.24}
{"cmpd_name":"3-methylheptane","cmpd_mwt":114.23,"cmpd_formula":"C8H18","cmpd_type":"branched alkane","cmpd_smiles":"CCCCC(CC)C","cmpd_inchi":"InChI=1S/C8H18/c1-4-6-7-8(3)5-2/h8H,4-7H2,1-3H3","cmpd_inchikey":"LAIUFBWHERIJIH-UHFFFAOYSA-N"}
{"cmpd_name":"pyrene","cmpd_mwt":202.25,"cmpd_formula":"C16H10","cmpd_type":"unclassified","cmpd_smiles":"c1cc2ccc3c4c2c(c1)ccc4ccc3","cmpd_inchi":"InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H","cmpd_inchikey":"BBEAQIROQSPTKN-UHFFFAOYSA-N","OH_k298":5e-11}
{"cmpd_name":"1-ethylnaphthalene","cmpd_mwt":156.22,"cmpd_formula":"C12H12","cmpd_type":"polycyclic aromatic hydrocarbon","cmpd_smiles":"CCc1cccc2c1cccc2","cmpd_inchi":"InChI=1S/C12H12/c1-2-10-7-5-8-11-6-3-4-9-12(10)11/h3-9H,2H2,1H3","cmpd_inchikey":"ZMXIYERNXPIYFR-UHFFFAOYSA-N","OH_k298":3.5e-11,"Cl_k298":2.12e-10,"Cl_uncert":0.25}
{"cmpd_name":"2-ethylnaphthalene","cmpd_mwt":156.22,"cmpd_formula":"C12H12","cmpd_type":"polycyclic aromatic hydrocarbon","cmpd_smiles":"CCc1ccc2c(c1)cccc2","cmpd_inchi":"InChI=1S/C12H12/c1-2-10-7-8-11-5-3-4-6-12(11)9-10/h3-9H,2H2,1H3","cmpd_inchikey":"RJTJVVYSTUQWNI-UHFFFAOYSA-N","OH_k298":3.86e-11,"Cl_k298":1.38e-10,"Cl_uncert":0.25}
{"cmpd_name":"1,2-dimethylnaphthalene","cmpd_mwt":156.22,"cmpd_formula":"C12H12","cmpd_type":"polycyclic aromatic hydrocarbon","cmpd_smiles":"Cc1ccc2c(c1C)cccc2","cmpd_inchi":"InChI=1S/C12H12/c1-9-7-8-11-5-3-4-6-12(11)10(9)2/h3-8H,1-2H3","cmpd_inchikey":"QNLZIZAQLLYXTC-UHFFFAOYSA-N","OH_k298":5.73e-11,"Cl_k298":3.61e-10,"Cl_uncert":0.25}
{"cmpd_name":"1,3-dimethylnaphthalene","cmpd_mwt":156.22,"cmpd_formula":"C12H12","cmpd_type":"polycyclic aromatic hydrocarbon","cmpd_smiles":"Cc1cc2ccccc2c(c1)C","cmpd_inchi":"InChI=1S/C12H12/c1-9-7-10(2)12-6-4-3-5-11(12)8-9/h3-8H,1-2H3","cmpd_inchikey":"QHJMFSMPSZREIF-UHFFFAOYSA-N","OH_k298":7.2e-11,"Cl_k298":2.9e-10,"Cl_uncert":0.25}
{"cmpd_name":"1,4-dimethylnaphthalene","cmpd_mwt":156.22,"cmpd_formula":"C12H12","cmpd_type":"polycyclic aromatic hydrocarbon","cmpd_smiles":"Cc1ccc(c2c1cccc2)C","cmpd_inchi":"InChI=1S/C12H12/c1-9-7-8-10(2)12-6-4-3-5-11(9)12/h3-8H,1-2H3","cmpd_inchikey":"APQSQLNWAIULLK-UHFFFAOYSA-N","OH_k298":5.57e-11,"Cl_k298":2.93e-10,"Cl_uncert":0.25}
{"cmpd_name":"1,5-dimethylnaphthalene","cmpd_mwt":156.22,"cmpd_formula":"C12H12","cmpd_type":"polycyclic aromatic hydrocarbon","cmpd_smiles":"Cc1cccc2c1cccc2C","cmpd_inchi":"InChI=1S/C12H12/c1-9-5-3-8-12-10(2)6-4-7-11(9)12/h3-8H,1-2H3","cmpd_inchikey":"SDDBCEWUYXVGCQ-UHFFFAOYSA-N","OH_k298":5.77e-11,"Cl_k298":2.31e-10,"Cl_uncert":0.25}
{"cmpd_name":"1,6-dimethylnaphthalene","cmpd_mwt":156.22,"cmpd_formula":"C12H12","cmpd_type":"polycyclic aromatic hydrocarbon","cmpd_smiles":"Cc1ccc2c(c1)cccc2C","cmpd_inchi":"InChI=1S/C12H12/c1-9-6-7-12-10(2)4-3-5-11(12)8-9/h3-8H,1-2H3","cmpd_inchikey":"CBMXCNPQDUJNHT-UHFFFAOYSA-N","OH_k298":6.1e-11,"Cl_k298":2.15e-10,"Cl_uncert":0.25}
{"cmpd_name":"1,7-dimethylnaphthalene","cmpd_mwt":156.22,"cmpd_formula":"C12H12","cmpd_type":"polycyclic aromatic hydrocarbon","cmpd_smiles":"Cc1ccc2c(c1)c(C)ccc2","cmpd_inchi":"InChI=1S/C12H12/c1-9-6-7-11-5-3-4-10(2)12(11)8-9/h3-8H,1-2H3","cmpd_inchikey":"SPUWFVKLHHEKGV-UHFFFAOYSA-N","OH_k298":6.53e-11,"Cl_k298":3.05e-10,"Cl_uncert":0.25}
{"cmpd_name":"1,8-dimethylnaphthalene","cmpd_mwt":156.22,"cmpd_formula":"C12H12","cmpd_type":"polycyclic aromatic hydrocarbon","cmpd_smiles":"Cc1cccc2c1c(C)ccc2","cmpd_inchi":"InChI=1S/C12H12/c1-9-5-3-7-11-8-4-6-10(2)12(9)11/h3-8H,1-2H3","cmpd_inchikey":"XAABPYINPXYOLM-UHFFFAOYSA-N","OH_k298":6.03e-11,"Cl_k298":3.07e-10,"Cl_uncert":0.25}
{"cmpd_name":"2,6-dimethylnaphthalene","cmpd_mwt":156.22,"cmpd_formula":"C12H12","cmpd_type":"polycyclic aromatic hydrocarbon","cmpd_smiles":"Cc1ccc2c(c1)ccc(c2)C","cmpd_inchi":"InChI=1S/C12H12/c1-9-3-5-12-8-10(2)4-6-11(12)7-9/h3-8H,1-2H3","cmpd_inchikey":"YGYNBBAUIYTWBF-UHFFFAOYSA-N","OH_k298":6.39e-11,"Cl_k298":2.34e-10,"Cl_uncert":0.25}
{"cmpd_name":"2,7-dimethylnaphthalene","cmpd_mwt":156.22,"cmpd_formula":"C12H12","cmpd_type":"polycyclic aromatic hydrocarbon","cmpd_smiles":"Cc1ccc2c(c1)cc(cc2)C","cmpd_inchi":"InChI=1S/C12H12/c1-9-3-5-11-6-4-10(2)8-12(11)7-9/h3-8H,1-2H3","cmpd_inchikey":"LRQYSMQNJLZKPS-UHFFFAOYSA-N","OH_k298":6.6e-11,"Cl_k298":2e-10,"Cl_uncert":0.25}
{"cmpd_name":"2,8-dichlorodibenzofuran","cmpd_mwt":237.08,"cmpd_formula":"C12H6OCl2","cmpd_type":"aromatic halogen-containing oxygenate (halogens separated)","cmpd_smiles":"Clc1ccc2c(c1)c1cc(Cl)ccc1o2","cmpd_inchi":"InChI=1S/C12H6Cl2O/c13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11/h1-6H","cmpd_inchikey":"IVVRJIDVYSPKFZ-UHFFFAOYSA-N","OH_k298":2.19e-12,"OH_A":2.1e-11,"OH_B":674,"OH_t_low":355,"OH_t_high":405}
{"cmpd_name":"1-methylphenanthrene","cmpd_mwt":192.26,"cmpd_formula":"C15H12","cmpd_type":"polycyclic aromatic hydrocarbon","cmpd_smiles":"Cc1cccc2c1ccc1c2cccc1","cmpd_inchi":"InChI=1S/C15H12/c1-11-5-4-8-15-13(11)10-9-12-6-2-3-7-14(12)15/h2-10H,1H3","cmpd_inchikey":"DOWJXOHBNXRUOD-UHFFFAOYSA-N","OH_k298":2.89e-11,"OH_A":2.46e-13,"OH_B":-1420,"OH_t_low":363,"OH_t_high":403}
{"cmpd_name":"2-methylphenanthrene","cmpd_mwt":192.26,"cmpd_formula":"C15H12","cmpd_type":"polycyclic aromatic hydrocarbon","cmpd_smiles":"Cc1ccc2c(c1)ccc1c2cccc1","cmpd_inchi":"InChI=1S/C15H12/c1-11-6-9-15-13(10-11)8-7-12-4-2-3-5-14(12)15/h2-10H,1H3","cmpd_inchikey":"KANLOADZXMMCQA-UHFFFAOYSA-N","OH_k298":6.45e-11,"OH_A":2.54e-12,"OH_B":-964,"OH_t_low":338,"OH_t_high":398}
{"cmpd_name":"3-methylphenanthrene","cmpd_mwt":192.26,"cmpd_formula":"C15H12","cmpd_type":"polycyclic aromatic hydrocarbon","cmpd_smiles":"Cc1ccc2c(c1)c1ccccc1cc2","cmpd_inchi":"InChI=1S/C15H12/c1-11-6-7-13-9-8-12-4-2-3-5-14(12)15(13)10-11/h2-10H,1H3","cmpd_inchikey":"GKYWZUBZZBHZKU-UHFFFAOYSA-N","OH_k298":6.64e-11,"OH_A":2.97e-12,"OH_B":-926,"OH_t_low":353,"OH_t_high":388}
{"cmpd_name":"9-methylphenanthrene","cmpd_mwt":192.26,"cmpd_formula":"C15H12","cmpd_type":"polycyclic aromatic hydrocarbon","cmpd_smiles":"Cc1cc2ccccc2c2c1cccc2","cmpd_inchi":"InChI=1S/C15H12/c1-11-10-12-6-2-3-8-14(12)15-9-5-4-7-13(11)15/h2-10H,1H3","cmpd_inchikey":"DALBHIYZSZZWBS-UHFFFAOYSA-N","OH_k298":7.57e-11,"OH_A":7.75e-12,"OH_B":-679,"OH_t_low":333,"OH_t_high":373}
{"cmpd_name":"1-naphthol","cmpd_mwt":144.17,"cmpd_formula":"C10H8O","cmpd_type":"phenol","cmpd_smiles":"Oc1cccc2c1cccc2","cmpd_inchi":"InChI=1S/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H","cmpd_inchikey":"KJCVRFUGPWSIIH-UHFFFAOYSA-N","OH_k298":5.75e-10}
{"cmpd_name":"2-naphthol","cmpd_mwt":144.17,"cmpd_formula":"C10H8O","cmpd_type":"phenol","cmpd_smiles":"Oc1ccc2c(c1)cccc2","cmpd_inchi":"InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H","cmpd_inchikey":"JWAZRIHNYRIHIV-UHFFFAOYSA-N","OH_k298":1.77e-10}
{"cmpd_name":"3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanal","cmpd_mwt":362.09,"cmpd_formula":"C8H3OF13","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"O=CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F","cmpd_inchi":"InChI=1S/C8H3F13O/c9-3(10,1-2-22)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h2H,1H2","cmpd_inchikey":"WJSFZGPTEQNWCB-UHFFFAOYSA-N","OH_k298":2e-12,"OH_u_fac":1.4,"Cl_k298":1.84e-11,"Cl_uncert":0.12}
{"cmpd_name":"dimethylsilanediol","cmpd_mwt":92.17,"cmpd_formula":"C2H8O2Si","cmpd_type":"unclassified","cmpd_smiles":"C[Si](O)(O)C","cmpd_inchi":"InChI=1S/C2H8O2Si/c1-5(2,3)4/h3-4H,1-2H3","cmpd_inchikey":"XCLIHDJZGPCUBT-UHFFFAOYSA-N","OH_k298":8.1e-13,"OH_uncert":0.12}
{"cmpd_name":"trimethylsilanol","cmpd_mwt":90.2,"cmpd_formula":"C3H10OSi","cmpd_type":"unclassified","cmpd_smiles":"C[Si](O)(C)C","cmpd_inchi":"InChI=1S/C3H10OSi/c1-5(2,3)4/h4H,1-3H3","cmpd_inchikey":"AAPLIUHOKVUFCC-UHFFFAOYSA-N"}
{"cmpd_name":"indole","cmpd_mwt":117.15,"cmpd_formula":"C8H7N","cmpd_type":"amine","cmpd_smiles":"c1ccc2c(c1)[nH]cc2","cmpd_inchi":"InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H","cmpd_inchikey":"SIKJAQJRHWYJAI-UHFFFAOYSA-N","OH_k298":1.54e-10,"OH_uncert":0.23,"O3_k298":4.9e-17,"O3_uncert":0.37,"NO3_k298":1.3e-10,"NO3_uncert":0.38}
{"cmpd_name":"quinoline","cmpd_mwt":129.16,"cmpd_formula":"C9H7N","cmpd_type":"amine","cmpd_smiles":"c1ccc2c(c1)nccc2","cmpd_inchi":"InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H","cmpd_inchikey":"SMWDFEZZVXVKRB-UHFFFAOYSA-N","OH_k298":1.16e-11,"OH_uncert":0.47}
{"cmpd_name":"isoquinoline","cmpd_mwt":129.16,"cmpd_formula":"C9H7N","cmpd_type":"amine","cmpd_smiles":"c1ccc2c(c1)cncc2","cmpd_inchi":"InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H","cmpd_inchikey":"AWJUIBRHMBBTKR-UHFFFAOYSA-N","OH_k298":8.5e-12,"OH_uncert":0.42}
{"cmpd_name":"2-chlorobiphenyl","cmpd_mwt":188.65,"cmpd_formula":"C12H9Cl","cmpd_type":"aromatic halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"Clc1ccccc1c1ccccc1","cmpd_inchi":"InChI=1S/C12H9Cl/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H","cmpd_inchikey":"LAXBNTIAOJWAOP-UHFFFAOYSA-N","OH_k298":2.67e-12,"OH_uncert":0.26,"OH_A":7.3e-12,"OH_B":300,"OH_t_low":343,"OH_t_high":363}
{"cmpd_name":"3-chlorobiphenyl","cmpd_mwt":188.65,"cmpd_formula":"C12H9Cl","cmpd_type":"aromatic halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"Clc1cccc(c1)c1ccccc1","cmpd_inchi":"InChI=1S/C12H9Cl/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H","cmpd_inchikey":"NMWSKOLWZZWHPL-UHFFFAOYSA-N","OH_k298":4.96e-12,"OH_uncert":0.14,"OH_A":9.7e-12,"OH_B":200,"OH_t_low":343,"OH_t_high":363}
{"cmpd_name":"4-chlorobiphenyl","cmpd_mwt":188.65,"cmpd_formula":"C12H9Cl","cmpd_type":"aromatic halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"Clc1ccc(cc1)c1ccccc1","cmpd_inchi":"InChI=1S/C12H9Cl/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H","cmpd_inchikey":"FPWNLURCHDRMHC-UHFFFAOYSA-N","OH_k298":3.38e-12,"OH_uncert":0.18,"OH_A":2.8e-11,"OH_B":630,"OH_t_low":327,"OH_t_high":364}
{"cmpd_name":"2,2'-dichlorobiphenyl","cmpd_mwt":223.1,"cmpd_formula":"C12H8Cl2","cmpd_type":"aromatic halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"Clc1ccccc1c1ccccc1Cl","cmpd_inchi":"InChI=1S/C12H8Cl2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8H","cmpd_inchikey":"JAYCNKDKIKZTAF-UHFFFAOYSA-N","OH_k298":2.08e-12,"OH_uncert":0.23,"OH_A":5.58e-11,"OH_B":980,"OH_t_low":343,"OH_t_high":364}
{"cmpd_name":"2,4-dichlorobiphenyl","cmpd_mwt":223.1,"cmpd_formula":"C12H8Cl2","cmpd_type":"aromatic halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"Clc1ccc(c(c1)Cl)c1ccccc1","cmpd_inchi":"InChI=1S/C12H8Cl2/c13-10-6-7-11(12(14)8-10)9-4-2-1-3-5-9/h1-8H","cmpd_inchikey":"WEJZHZJJXPXXMU-UHFFFAOYSA-N","OH_k298":2.62e-12,"OH_uncert":0.27,"OH_A":1.5e-11,"OH_B":520,"OH_t_low":343,"OH_t_high":363}
{"cmpd_name":"4,4'-dichlorobiphenyl","cmpd_mwt":223.1,"cmpd_formula":"C12H8Cl2","cmpd_type":"aromatic halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"Clc1ccc(cc1)c1ccc(cc1)Cl","cmpd_inchi":"InChI=1S/C12H8Cl2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H","cmpd_inchikey":"YTBRNEUEFCNVHC-UHFFFAOYSA-N","OH_k298":1.99e-12,"OH_uncert":0.15,"OH_A":1.3e-11,"OH_B":560,"OH_t_low":329,"OH_t_high":366}
{"cmpd_name":"2,4,4'-trichlorobiphenyl","cmpd_mwt":257.54,"cmpd_formula":"C12H7Cl3","cmpd_type":"aromatic halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"Clc1ccc(cc1)c1ccc(cc1Cl)Cl","cmpd_inchi":"InChI=1S/C12H7Cl3/c13-9-3-1-8(2-4-9)11-6-5-10(14)7-12(11)15/h1-7H","cmpd_inchikey":"BZTYNSQSZHARAZ-UHFFFAOYSA-N","OH_A":2.7e-10,"OH_B":1650,"OH_t_low":343,"OH_t_high":363}
{"cmpd_name":"2,4,5-trichlorobiphenyl","cmpd_mwt":257.54,"cmpd_formula":"C12H7Cl3","cmpd_type":"aromatic halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"Clc1cc(Cl)c(cc1c1ccccc1)Cl","cmpd_inchi":"InChI=1S/C12H7Cl3/c13-10-7-12(15)11(14)6-9(10)8-4-2-1-3-5-8/h1-7H","cmpd_inchikey":"VGVIKVCCUATMNG-UHFFFAOYSA-N","OH_k298":1.37e-12,"OH_uncert":0.15,"OH_A":1.3e-11,"OH_B":670,"OH_t_low":343,"OH_t_high":364}
{"cmpd_name":"2,4',5-trichlorobiphenyl","cmpd_mwt":257.54,"cmpd_formula":"C12H7Cl3","cmpd_type":"aromatic halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"Clc1ccc(cc1)c1cc(Cl)ccc1Cl","cmpd_inchi":"InChI=1S/C12H7Cl3/c13-9-3-1-8(2-4-9)11-7-10(14)5-6-12(11)15/h1-7H","cmpd_inchikey":"VAHKBZSAUKPEOV-UHFFFAOYSA-N","OH_k298":1.21e-12,"OH_uncert":0.25,"OH_A":1.4e-11,"OH_B":730,"OH_t_low":343,"OH_t_high":363}
{"cmpd_name":"2,3',4'-trichlorobiphenyl","cmpd_mwt":257.54,"cmpd_formula":"C12H7Cl3","cmpd_type":"aromatic halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"Clc1cc(ccc1Cl)c1ccccc1Cl","cmpd_inchi":"InChI=1S/C12H7Cl3/c13-10-4-2-1-3-9(10)8-5-6-11(14)12(15)7-8/h1-7H","cmpd_inchikey":"RIMXLXBUOQMDHV-UHFFFAOYSA-N","OH_k298":1.03e-12,"OH_uncert":0.39,"OH_A":1.9e-11,"OH_B":870,"OH_t_low":343,"OH_t_high":363}
{"cmpd_name":"2,2',3,5'-tetrachlorobiphenyl","cmpd_mwt":291.99,"cmpd_formula":"C12H6Cl4","cmpd_type":"aromatic halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"Clc1ccc(c(c1)c1cccc(c1Cl)Cl)Cl","cmpd_inchi":"InChI=1S/C12H6Cl4/c13-7-4-5-10(14)9(6-7)8-2-1-3-11(15)12(8)16/h1-6H","cmpd_inchikey":"ALDJIKXAHSDLLB-UHFFFAOYSA-N","OH_A":2.9e-10,"OH_B":1740,"OH_t_low":343,"OH_t_high":363}
{"cmpd_name":"2,2',4,4'-tetrachlorobiphenyl","cmpd_mwt":291.99,"cmpd_formula":"C12H6Cl4","cmpd_type":"aromatic halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"Clc1ccc(c(c1)Cl)c1ccc(cc1Cl)Cl","cmpd_inchi":"InChI=1S/C12H6Cl4/c13-7-1-3-9(11(15)5-7)10-4-2-8(14)6-12(10)16/h1-6H","cmpd_inchikey":"QORAVNMWUNPXAO-UHFFFAOYSA-N","OH_k298":1.03e-12,"OH_uncert":0.49,"OH_A":1.9e-11,"OH_B":870,"OH_t_low":363,"OH_t_high":364}
{"cmpd_name":"2,2',3,5',6-pentachlorobiphenyl","cmpd_mwt":326.43,"cmpd_formula":"C12H5Cl5","cmpd_type":"aromatic halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"Clc1ccc(c(c1)c1c(Cl)ccc(c1Cl)Cl)Cl","cmpd_inchi":"InChI=1S/C12H5Cl5/c13-6-1-2-8(14)7(5-6)11-9(15)3-4-10(16)12(11)17/h1-5H","cmpd_inchikey":"GXNNLIMMEXHBKV-UHFFFAOYSA-N","OH_A":2.5e-10,"OH_B":1950,"OH_t_low":363,"OH_t_high":363}
{"cmpd_name":"2,3,3',4',6-pentachlorobiphenyl","cmpd_mwt":326.43,"cmpd_formula":"C12H5Cl5","cmpd_type":"aromatic halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"Clc1cc(ccc1Cl)c1c(Cl)ccc(c1Cl)Cl","cmpd_inchi":"InChI=1S/C12H5Cl5/c13-7-2-1-6(5-10(7)16)11-8(14)3-4-9(15)12(11)17/h1-5H","cmpd_inchikey":"ARXHIJMGSIYYRZ-UHFFFAOYSA-N","OH_A":2.8e-11,"OH_B":1130,"OH_t_low":363,"OH_t_high":364}
{"cmpd_name":"2,3,4,5,6-pentachlorobiphenyl","cmpd_mwt":326.43,"cmpd_formula":"C12H5Cl5","cmpd_type":"aromatic halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"Clc1c(c2ccccc2)c(Cl)c(c(c1Cl)Cl)Cl","cmpd_inchi":"InChI=1S/C12H5Cl5/c13-8-7(6-4-2-1-3-5-6)9(14)11(16)12(17)10(8)15/h1-5H","cmpd_inchikey":"GGMPTLAAIUQMIE-UHFFFAOYSA-N","OH_A":1.1e-10,"OH_B":1440,"OH_t_low":363,"OH_t_high":363}
{"cmpd_name":"3,3'-dichlorobiphenyl","cmpd_mwt":223.1,"cmpd_formula":"C12H8Cl2","cmpd_type":"aromatic halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"Clc1cccc(c1)c1cccc(c1)Cl","cmpd_inchi":"InChI=1S/C12H8Cl2/c13-11-5-1-3-9(7-11)10-4-2-6-12(14)8-10/h1-8H","cmpd_inchikey":"KTXUOWUHFLBZPW-UHFFFAOYSA-N","OH_k298":4.1e-12,"OH_uncert":0.29}
{"cmpd_name":"3,5-dichlorobiphenyl","cmpd_mwt":223.1,"cmpd_formula":"C12H8Cl2","cmpd_type":"aromatic halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"Clc1cc(Cl)cc(c1)c1ccccc1","cmpd_inchi":"InChI=1S/C12H8Cl2/c13-11-6-10(7-12(14)8-11)9-4-2-1-3-5-9/h1-8H","cmpd_inchikey":"QHZSDTDMQZPUKC-UHFFFAOYSA-N","OH_k298":4.2e-12,"OH_uncert":0.26}
{"cmpd_name":"ethanethiol","cmpd_mwt":62.13,"cmpd_formula":"C2H6S","cmpd_type":"mercaptan","cmpd_smiles":"CCS","cmpd_inchi":"InChI=1S/C2H6S/c1-2-3/h3H,2H2,1H3","cmpd_inchikey":"DNJIEGIFACGWOD-UHFFFAOYSA-N","OH_k298":4.5e-11,"OH_uncert":0.11,"NO3_k298":1.21e-12,"NO3_uncert":0.3,"Cl_k298":1.75e-10,"Cl_uncert":0.15}
{"cmpd_name":"propanethiol","cmpd_mwt":76.16,"cmpd_formula":"C3H8S","cmpd_type":"mercaptan","cmpd_smiles":"CCCS","cmpd_inchi":"InChI=1S/C3H8S/c1-2-3-4/h4H,2-3H2,1H3","cmpd_inchikey":"SUVIGLJNEAMWEG-UHFFFAOYSA-N","OH_k298":5.3e-11,"OH_uncert":0.11,"Cl_k298":2.14e-10,"Cl_uncert":0.24}
{"cmpd_name":"2-propanethiol","cmpd_mwt":76.16,"cmpd_formula":"C3H8S","cmpd_type":"mercaptan","cmpd_smiles":"CC(S)C","cmpd_inchi":"InChI=1S/C3H8S/c1-3(2)4/h3-4H,1-2H3","cmpd_inchikey":"KJRCEJOSASVSRA-UHFFFAOYSA-N","OH_k298":3.9e-11,"OH_uncert":0.1,"Cl_k298":2.7e-10,"Cl_uncert":0.2,"Cl_A":4.1e-10,"Cl_B":125,"Cl_t_low":260,"Cl_t_high":333}
{"cmpd_name":"1-butanethiol","cmpd_mwt":90.19,"cmpd_formula":"C4H10S","cmpd_type":"mercaptan","cmpd_smiles":"CCCCS","cmpd_inchi":"InChI=1S/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H3","cmpd_inchikey":"WQAQPCDUOCURKW-UHFFFAOYSA-N","OH_k298":5.6e-11,"OH_uncert":0.1}
{"cmpd_name":"2-methyl-1-propanethiol","cmpd_mwt":90.19,"cmpd_formula":"C4H10S","cmpd_type":"mercaptan","cmpd_smiles":"SCC(C)C","cmpd_inchi":"InChI=1S/C4H10S/c1-4(2)3-5/h4-5H,3H2,1-2H3","cmpd_inchikey":"BDFAOUQQXJIZDG-UHFFFAOYSA-N","OH_k298":4.6e-11,"OH_uncert":0.11}
{"cmpd_name":"2-butanethiol","cmpd_mwt":90.19,"cmpd_formula":"C4H10S","cmpd_type":"mercaptan","cmpd_smiles":"CCC(S)C","cmpd_inchi":"InChI=1S/C4H10S/c1-3-4(2)5/h4-5H,3H2,1-2H3","cmpd_inchikey":"LOCHFZBWPCLPAN-UHFFFAOYSA-N","OH_k298":3.8e-11,"OH_uncert":0.16,"Cl_k298":1.65e-10,"Cl_uncert":0.2,"Cl_A":1.01e-10,"Cl_B":-146,"Cl_t_low":268,"Cl_t_high":379}
{"cmpd_name":"t-butylsulfide","cmpd_mwt":90.19,"cmpd_formula":"C4H10S","cmpd_type":"mercaptan","cmpd_smiles":"CC(S)(C)C","cmpd_inchi":"InChI=1S/C4H10S/c1-4(2,3)5/h5H,1-3H3","cmpd_inchikey":"WMXCDAVJEZZYLT-UHFFFAOYSA-N","OH_k298":2.9e-11,"OH_uncert":0.14}
{"cmpd_name":"2-methylbutanethiol","cmpd_mwt":104.21,"cmpd_formula":"C5H12S","cmpd_type":"mercaptan","cmpd_smiles":"CCC(CS)C","cmpd_inchi":"InChI=1S/C5H12S/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3","cmpd_inchikey":"WGQKBCSACFQGQY-UHFFFAOYSA-N","OH_k298":5.2e-11,"OH_uncert":0.1}
{"cmpd_name":"thiophenol","cmpd_mwt":110.18,"cmpd_formula":"C6H6S","cmpd_type":"unclassified","cmpd_smiles":"Sc1ccccc1","cmpd_inchi":"InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H","cmpd_inchikey":"RMVRSNDYEFQCLF-UHFFFAOYSA-N","OH_k298":1.1e-11,"OH_uncert":0.18}
{"cmpd_name":"formaldehyde oxime","cmpd_mwt":45.04,"cmpd_formula":"CH3NO","cmpd_type":"unclassified","cmpd_smiles":"ON=C","cmpd_inchi":"InChI=1S/CH3NO/c1-2-3/h3H,1H2","cmpd_inchikey":"SQDFHQJTAWCFIB-UHFFFAOYSA-N","OH_k298":1.5e-12,"OH_uncert":0.27}
{"cmpd_name":"2,2,2-trifluoroethyl amine","cmpd_mwt":99.06,"cmpd_formula":"C2H4NF3","cmpd_type":"amine","cmpd_smiles":"NCC(F)(F)F","cmpd_inchi":"InChI=1S/C2H4F3N/c3-2(4,5)1-6/h1,6H2","cmpd_inchikey":"KIPSRYDSZQRPEA-UHFFFAOYSA-N","OH_k298":9.3e-13,"OH_uncert":0.2,"OH_A":6.71e-13,"OH_B":-103,"OH_n":1.52,"OH_t_low":296,"OH_t_high":401}
{"cmpd_name":"1,4-diazabicyclo[2.2.2]octane","cmpd_mwt":112.17,"cmpd_formula":"C6H12N2","cmpd_type":"alkyl amine","cmpd_smiles":"C1CN2CCN1CC2","cmpd_inchi":"InChI=1S/C6H12N2/c1-2-8-5-3-7(1)4-6-8/h1-6H2","cmpd_inchikey":"IMNIMPAHZVJRPE-UHFFFAOYSA-N","OH_k298":2.2e-11}
{"cmpd_name":"phthalide","cmpd_mwt":134.13,"cmpd_formula":"C8H6O2","cmpd_type":"aromatic ester","cmpd_smiles":"O=C1OCc2c1cccc2","cmpd_inchi":"InChI=1S/C8H6O2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4H,5H2","cmpd_inchikey":"WNZQDUSMALZDQF-UHFFFAOYSA-N"}
{"cmpd_name":"dibenzothiophene","cmpd_mwt":184.26,"cmpd_formula":"C12H8S","cmpd_type":"sulfide","cmpd_smiles":"c1ccc2c(c1)sc1c2cccc1","cmpd_inchi":"InChI=1S/C12H8S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H","cmpd_inchikey":"IYYZUPMFVPLQIF-UHFFFAOYSA-N","OH_k298":8.1e-12,"OH_uncert":0.32}
{"cmpd_name":"propanenitrile","cmpd_mwt":55.08,"cmpd_formula":"C3H5N","cmpd_type":"nitrile","cmpd_smiles":"CCC#N","cmpd_inchi":"InChI=1S/C3H5N/c1-2-3-4/h2H2,1H3","cmpd_inchikey":"FVSKHRXBFJPNKK-UHFFFAOYSA-N","OH_k298":1.94e-13,"OH_A":2.69e-12,"OH_B":800,"OH_t_low":298,"OH_t_high":423,"Cl_k298":8.72e-13,"Cl_uncert":0.3}
{"cmpd_name":"O-methyl-N-methylcarbamate","cmpd_mwt":89.09,"cmpd_formula":"C3H7NO2","cmpd_type":"amine","cmpd_smiles":"CNC(=O)OC","cmpd_inchi":"InChI=1S/C3H7NO2/c1-4-3(5)6-2/h1-2H3,(H,4,5)","cmpd_inchikey":"NYXHSRNBKJIQQG-UHFFFAOYSA-N","OH_k298":4.3e-12,"OH_uncert":0.28,"NO3_k298":8.5e-16,"NO3_uncert":0.38}
{"cmpd_name":"O-ethyl-N-methylcarbamate","cmpd_mwt":103.12,"cmpd_formula":"C4H9NO2","cmpd_type":"amine","cmpd_smiles":"CCOC(=O)NC","cmpd_inchi":"InChI=1S/C4H9NO2/c1-3-7-4(6)5-2/h3H2,1-2H3,(H,5,6)","cmpd_inchikey":"SURZCVYFPAXNGN-UHFFFAOYSA-N","OH_k298":8.3e-12,"OH_uncert":0.27,"NO3_k298":9.4e-16,"NO3_uncert":0.37}
{"cmpd_name":"O-methyl-N-ethylcarbamate","cmpd_mwt":103.12,"cmpd_formula":"C4H9NO2","cmpd_type":"amine","cmpd_smiles":"CCNC(=O)OC","cmpd_inchi":"InChI=1S/C4H9NO2/c1-3-5-4(6)7-2/h3H2,1-2H3,(H,5,6)","cmpd_inchikey":"AEARPZNULDFPNQ-UHFFFAOYSA-N","OH_k298":1.05e-11,"OH_uncert":0.28,"NO3_k298":1.8e-15,"NO3_uncert":0.44}
{"cmpd_name":"O-ethyl-N-ethylcarbamate","cmpd_mwt":117.15,"cmpd_formula":"C5H11NO2","cmpd_type":"amine","cmpd_smiles":"CCNC(=O)OCC","cmpd_inchi":"InChI=1S/C5H11NO2/c1-3-6-5(7)8-4-2/h3-4H2,1-2H3,(H,6,7)","cmpd_inchikey":"GZXSDYYWLZERLF-UHFFFAOYSA-N","OH_k298":1.44e-11,"OH_uncert":0.26,"NO3_k298":2.6e-15,"NO3_uncert":0.5}
{"cmpd_name":"ethyl(methyl)amine","cmpd_mwt":59.11,"cmpd_formula":"C3H9N","cmpd_type":"alkyl amine","cmpd_smiles":"CNCC","cmpd_inchi":"InChI=1S/C3H9N/c1-3-4-2/h4H,3H2,1-2H3","cmpd_inchikey":"LIWAQLJGPBVORC-UHFFFAOYSA-N","OH_k298":7.3e-11,"OH_uncert":0.1}
{"cmpd_name":"methyl(propyl)amine","cmpd_mwt":73.14,"cmpd_formula":"C4H11N","cmpd_type":"alkyl amine","cmpd_smiles":"CCCNC","cmpd_inchi":"InChI=1S/C4H11N/c1-3-4-5-2/h5H,3-4H2,1-2H3","cmpd_inchikey":"GVWISOJSERXQBM-UHFFFAOYSA-N","OH_k298":8.3e-11,"OH_uncert":0.11}
{"cmpd_name":"piperidine","cmpd_mwt":85.15,"cmpd_formula":"C5H11N","cmpd_type":"alkyl amine","cmpd_smiles":"C1CCCNC1","cmpd_inchi":"InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2","cmpd_inchikey":"NQRYJNQNLNOLGT-UHFFFAOYSA-N","OH_k298":7.4e-11,"OH_uncert":0.1}
{"cmpd_name":"N-ethylnitramine","cmpd_mwt":90.08,"cmpd_formula":"C2H6N2O2","cmpd_type":"amine","cmpd_smiles":"[O-][N+](=O)NCC","cmpd_inchi":"InChI=1S/C2H6N2O2/c1-2-3-4(5)6/h3H,2H2,1H3","cmpd_inchikey":"AHLHDIKRENEJHF-UHFFFAOYSA-N","OH_k298":2.1e-12,"OH_uncert":0.19}
{"cmpd_name":"N,N-diethylnitramine","cmpd_mwt":118.13,"cmpd_formula":"C4H10N2O2","cmpd_type":"amine","cmpd_smiles":"CCN([N+](=O)[O-])CC","cmpd_inchi":"InChI=1S/C4H10N2O2/c1-3-5(4-2)6(7)8/h3-4H2,1-2H3","cmpd_inchikey":"QAXAHXNXXIWQIZ-UHFFFAOYSA-N","OH_k298":4.6e-12,"OH_uncert":0.17}
{"cmpd_name":"S-methyl-N,N-dimethylthiocarbamate","cmpd_mwt":119.19,"cmpd_formula":"C4H9NOS","cmpd_type":"sulfide","cmpd_smiles":"CSC(=O)N(C)C","cmpd_inchi":"InChI=1S/C4H9NOS/c1-5(2)4(6)7-3/h1-3H3","cmpd_inchikey":"GCOMUEMCOXVZNI-UHFFFAOYSA-N","OH_k298":1.33e-11,"OH_uncert":0.26,"NO3_k298":7.3e-15,"NO3_uncert":0.41}
{"cmpd_name":"S-ethyl-N,N-dipropylthiocarbamate","cmpd_mwt":189.32,"cmpd_formula":"C9H19NOS","cmpd_type":"sulfide","cmpd_smiles":"CCCN(C(=O)SCC)CCC","cmpd_inchi":"InChI=1S/C9H19NOS/c1-4-7-10(8-5-2)9(11)12-6-3/h4-8H2,1-3H3","cmpd_inchikey":"GUVLYNGULCJVDO-UHFFFAOYSA-N","OH_k298":3.18e-11,"OH_uncert":0.15,"NO3_k298":9.2e-15,"NO3_uncert":0.4}
{"cmpd_name":"S-ethyl-N-ethyl-N-cyclohexylthiocarbamate","cmpd_mwt":215.36,"cmpd_formula":"C11H21NOS","cmpd_type":"sulfide","cmpd_smiles":"CCN(C(=O)SCC)C1CCCCC1","cmpd_inchi":"InChI=1S/C11H21NOS/c1-3-12(11(13)14-4-2)10-8-6-5-7-9-10/h10H,3-9H2,1-2H3","cmpd_inchikey":"DFCAFRGABIXSDS-UHFFFAOYSA-N","OH_k298":3.54e-11,"OH_uncert":0.3,"NO3_k298":3.29e-14,"NO3_uncert":0.4}
{"cmpd_name":"2,5-dimethyltetrahydrofuran","cmpd_mwt":100.16,"cmpd_formula":"C6H12O","cmpd_type":"ether","cmpd_smiles":"CC1CCC(O1)C","cmpd_inchi":"InChI=1S/C6H12O/c1-5-3-4-6(2)7-5/h5-6H,3-4H2,1-2H3","cmpd_inchikey":"OXMIDRBAFOEOQT-UHFFFAOYSA-N","Cl_k298":2.84e-10,"Cl_uncert":0.12}
{"cmpd_name":"ethyl isothiocyanate","cmpd_mwt":87.14,"cmpd_formula":"C3H5NS","cmpd_type":"unclassified","cmpd_smiles":"CCN=C=S","cmpd_inchi":"InChI=1S/C3H5NS/c1-2-4-3-5/h2H2,1H3","cmpd_inchikey":"HBNYJWAFDZLWRS-UHFFFAOYSA-N","OH_k298":5.51e-11}
{"cmpd_name":"allyl isothiocyanate","cmpd_mwt":99.15,"cmpd_formula":"C4H5NS","cmpd_type":"unclassified","cmpd_smiles":"C=CCN=C=S","cmpd_inchi":"InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2","cmpd_inchikey":"ZOJBYZNEUISWFT-UHFFFAOYSA-N","OH_k298":9.92e-11}
{"cmpd_name":"phenyl isothiocyanate","cmpd_mwt":135.19,"cmpd_formula":"C7H5NS","cmpd_type":"unclassified","cmpd_smiles":"S=C=Nc1ccccc1","cmpd_inchi":"InChI=1S/C7H5NS/c9-6-8-7-4-2-1-3-5-7/h1-5H","cmpd_inchikey":"QKFJKGMPGYROCL-UHFFFAOYSA-N","OH_k298":2.18e-11}
{"cmpd_name":"2-methylphenyl isothiocyanate","cmpd_mwt":149.21,"cmpd_formula":"C8H7NS","cmpd_type":"unclassified","cmpd_smiles":"S=C=Nc1ccccc1C","cmpd_inchi":"InChI=1S/C8H7NS/c1-7-4-2-3-5-8(7)9-6-10/h2-5H,1H3","cmpd_inchikey":"JYKYYPPZLPVIBY-UHFFFAOYSA-N","OH_k298":2.89e-11}
{"cmpd_name":"benzoyl isothiocyanate","cmpd_mwt":163.2,"cmpd_formula":"C8H5NOS","cmpd_type":"unclassified","cmpd_smiles":"S=C=NC(=O)c1ccccc1","cmpd_inchi":"InChI=1S/C8H5NOS/c10-8(9-6-11)7-4-2-1-3-5-7/h1-5H","cmpd_inchikey":"CPEKAXYCDKETEN-UHFFFAOYSA-N","OH_k298":3.65e-11}
{"cmpd_name":"4-methoxyphenyl isothiocyanate","cmpd_mwt":165.21,"cmpd_formula":"C8H7NOS","cmpd_type":"unclassified","cmpd_smiles":"COc1ccc(cc1)N=C=S","cmpd_inchi":"InChI=1S/C8H7NOS/c1-10-8-4-2-7(3-5-8)9-6-11/h2-5H,1H3","cmpd_inchikey":"VRPQCVLBOZOYCG-UHFFFAOYSA-N","OH_k298":4.63e-11}
{"cmpd_name":"maleic anhydride","cmpd_mwt":98.06,"cmpd_formula":"C4H2O3","cmpd_type":"unsaturated ester","cmpd_smiles":"O=C1C=CC(=O)O1","cmpd_inchi":"InChI=1S/C4H2O3/c5-3-1-2-4(6)7-3/h1-2H","cmpd_inchikey":"FPYJFEHAWHCUMM-UHFFFAOYSA-N","OH_k298":3.92e-13,"OH_uncert":0.15,"OH_A":1.55e-12,"OH_B":410,"OH_t_low":283,"OH_t_high":374,"Cl_k298":3.4e-11,"Cl_uncert":0.15}
{"cmpd_name":"3,3,4,4,5-pentafluoro-2,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxolan-2-yl formate","cmpd_mwt":542.09,"cmpd_formula":"C11HO3F19","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"O=COC1(OC(C(C1(F)F)(F)F)(F)C(C(F)(F)F)(C(F)(F)F)F)C(C(F)(F)F)(C(F)(F)F)F","cmpd_inchi":"InChI=1S/C11HF19O3/c12-2(8(19,20)21,9(22,23)24)6(18)4(14,15)5(16,17)7(33-6,32-1-31)3(13,10(25,26)27)11(28,29)30/h1H","cmpd_inchikey":"FIUMBZUZJITYBW-UHFFFAOYSA-N","Cl_k298":1.34e-14,"Cl_uncert":0.15}
{"cmpd_name":"3-chloro-1,1,1-trifluoro-2-propanone","cmpd_mwt":146.5,"cmpd_formula":"C3H2OF3Cl","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"ClCC(=O)C(F)(F)F","cmpd_inchi":"InChI=1S/C3H2ClF3O/c4-1-2(8)3(5,6)7/h1H2","cmpd_inchikey":"OONJVQFMOZAXOI-UHFFFAOYSA-N","Cl_k298":5.63e-14,"Cl_uncert":0.12}
{"cmpd_name":"1,1,1,2,2,3,3,4,4-nonafluoro-6-iodohexane","cmpd_mwt":373.99,"cmpd_formula":"C6H4F9I","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"ICCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F","cmpd_inchi":"InChI=1S/C6H4F9I/c7-3(8,1-2-16)4(9,10)5(11,12)6(13,14)15/h1-2H2","cmpd_inchikey":"CXHFIVFPHDGZIS-UHFFFAOYSA-N","OH_k298":1.2e-12,"OH_uncert":0.5,"Cl_k298":1.25e-12,"Cl_uncert":0.12}
{"cmpd_name":"1,2,3-trimethoxybenzene","cmpd_mwt":168.19,"cmpd_formula":"C9H12O3","cmpd_type":"aromatic ether","cmpd_smiles":"COc1c(OC)cccc1OC","cmpd_inchi":"InChI=1S/C9H12O3/c1-10-7-5-4-6-8(11-2)9(7)12-3/h4-6H,1-3H3","cmpd_inchikey":"CRUILBNAQILVHZ-UHFFFAOYSA-N","OH_k298":7.7e-11,"OH_uncert":0.1}
{"cmpd_name":"1,2,4-trimethoxybenzene","cmpd_mwt":168.19,"cmpd_formula":"C9H12O3","cmpd_type":"aromatic ether","cmpd_smiles":"COc1ccc(c(c1)OC)OC","cmpd_inchi":"InChI=1S/C9H12O3/c1-10-7-4-5-8(11-2)9(6-7)12-3/h4-6H,1-3H3","cmpd_inchikey":"AGIQIOSHSMJYJP-UHFFFAOYSA-N","OH_k298":1.29e-10,"OH_uncert":0.43}
{"cmpd_name":"1,3,5-trimethoxybenzene","cmpd_mwt":168.19,"cmpd_formula":"C9H12O3","cmpd_type":"aromatic ether","cmpd_smiles":"COc1cc(OC)cc(c1)OC","cmpd_inchi":"InChI=1S/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3","cmpd_inchikey":"LKUDPHPHKOZXCD-UHFFFAOYSA-N","OH_k298":1.56e-10,"OH_uncert":0.44}
{"cmpd_name":"alpha-1,2,3,4,5,6-hexachlorocyclohexane","cmpd_mwt":290.83,"cmpd_formula":"C6H6Cl6","cmpd_type":"haloalkane (separated)","cmpd_smiles":"Cl[C@@H]1[C@H](Cl)[C@@H](Cl)[C@H]([C@@H]([C@H]1Cl)Cl)Cl","cmpd_inchi":"InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4-,5+,6+/m1/s1","cmpd_inchikey":"JLYXXMFPNIAWKQ-SHFUYGGZSA-N","OH_A":1.4e-11,"OH_B":1347,"OH_t_low":346,"OH_t_high":386}
{"cmpd_name":"hexachlorobenzene","cmpd_mwt":284.78,"cmpd_formula":"C6Cl6","cmpd_type":"aromatic halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl","cmpd_inchi":"InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9","cmpd_inchikey":"CKAPSXZOOQJIBF-UHFFFAOYSA-N","OH_A":4.9e-10,"OH_B":2923,"OH_t_low":347,"OH_t_high":386}
{"cmpd_name":"N-ethyl perfluorobutanesulfonamide","cmpd_mwt":327.17,"cmpd_formula":"C6H6NO2F9S","cmpd_type":"unclassified","cmpd_smiles":"CCNS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F","cmpd_inchi":"InChI=1S/C6H6F9NO2S/c1-2-16-19(17,18)6(14,15)4(9,10)3(7,8)5(11,12)13/h16H,2H2,1H3","cmpd_inchikey":"SSTPSALUCQWOOV-UHFFFAOYSA-N","OH_k298":3.74e-13,"OH_uncert":0.21,"Cl_k298":8.37e-12,"Cl_uncert":0.17}
{"cmpd_name":"2-ethyl-1-hexanol","cmpd_mwt":130.23,"cmpd_formula":"C8H18O","cmpd_type":"alcohol or glycol","cmpd_smiles":"CCCCC(CO)CC","cmpd_inchi":"InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3","cmpd_inchikey":"YIWUKEYIRIRTPP-UHFFFAOYSA-N","OH_k298":1.13e-11,"OH_uncert":0.5,"NO3_k298":2.93e-15,"NO3_uncert":0.31,"Cl_k298":1.88e-10,"Cl_uncert":0.13}
{"cmpd_name":"isopropyl isocyanate","cmpd_mwt":85.1,"cmpd_formula":"C4H7NO","cmpd_type":"unclassified","cmpd_smiles":"CC(N=C=O)C","cmpd_inchi":"InChI=1S/C4H7NO/c1-4(2)5-3-6/h4H,1-2H3","cmpd_inchikey":"GSLTVFIVJMCNBH-UHFFFAOYSA-N","OH_k298":1.87e-12,"OH_uncert":0.1,"OH_A":7.09e-13,"OH_B":-307,"OH_t_low":287,"OH_t_high":321}
{"cmpd_name":"allyl isocyanate","cmpd_mwt":83.09,"cmpd_formula":"C4H5NO","cmpd_type":"unclassified","cmpd_smiles":"C=CCN=C=O","cmpd_inchi":"InChI=1S/C4H5NO/c1-2-3-5-4-6/h2H,1,3H2","cmpd_inchikey":"HXBPYFMVGFDZFT-UHFFFAOYSA-N","OH_k298":3.19e-11,"OH_A":1.94e-14,"OH_B":-2207,"OH_t_low":282,"OH_t_high":317,"O3_k298":5.54e-18,"O3_uncert":0.2,"NO3_k298":9.4e-16,"NO3_uncert":0.1}
{"cmpd_name":"decamethylcyclopentasiloxane","cmpd_mwt":370.77,"cmpd_formula":"C10H30O5Si5","cmpd_type":"unclassified","cmpd_smiles":"C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](O[Si](O1)(C)C)(C)C","cmpd_inchi":"InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","cmpd_inchikey":"XMSXQFUHVRWGNA-UHFFFAOYSA-N","OH_k298":1.82e-12,"OH_uncert":0.26,"OH_A":6.92e-12,"OH_B":398,"OH_t_low":313,"OH_t_high":353,"Cl_k298":1.91e-10,"Cl_uncert":0.15}
{"cmpd_name":"O,O-diethyl methylphosphonothioate","cmpd_mwt":168.19,"cmpd_formula":"C5H13O2PS","cmpd_type":"unclassified","cmpd_smiles":"CCOP(=S)(OCC)C","cmpd_inchi":"InChI=1S/C5H13O2PS/c1-4-6-8(3,9)7-5-2/h4-5H2,1-3H3","cmpd_inchikey":"GEDUXIUTPVHAAV-UHFFFAOYSA-N","OH_k298":2.04e-10,"OH_uncert":0.1,"OH_A":1.08e-11,"OH_B":-871,"OH_t_low":296,"OH_t_high":348,"NO3_k298":2.01e-15,"NO3_uncert":0.1}
{"cmpd_name":"O,O,O-triethyl phosphorothioate","cmpd_mwt":198.22,"cmpd_formula":"C6H15O3PS","cmpd_type":"unclassified","cmpd_smiles":"CCOP(=S)(OCC)OCC","cmpd_inchi":"InChI=1S/C6H15O3PS/c1-4-7-10(11,8-5-2)9-6-3/h4-6H2,1-3H3","cmpd_inchikey":"QTPJMTACJMLPLL-UHFFFAOYSA-N","OH_k298":7.92e-11,"OH_uncert":0.1,"OH_A":8.21e-13,"OH_B":-1353,"OH_t_low":296,"OH_t_high":348,"NO3_k298":1.03e-15,"NO3_uncert":0.1}
{"cmpd_name":"carbaryl","cmpd_mwt":201.22,"cmpd_formula":"C12H11NO2","cmpd_type":"amine","cmpd_smiles":"CNC(=O)Oc1cccc2c1cccc2","cmpd_inchi":"InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)","cmpd_inchikey":"CVXBEEMKQHEXEN-UHFFFAOYSA-N","OH_k298":3.3e-11,"OH_uncert":0.15}
{"cmpd_name":"chlordimeform","cmpd_mwt":196.68,"cmpd_formula":"C10H13N2Cl","cmpd_type":"unclassified","cmpd_smiles":"CN(/C=N/c1ccc(cc1C)Cl)C","cmpd_inchi":"InChI=1S/C10H13ClN2/c1-8-6-9(11)4-5-10(8)12-7-13(2)3/h4-7H,1-3H3/b12-7+","cmpd_inchikey":"STUSTWKEFDQFFZ-KPKJPENVSA-N","OH_k298":3e-10,"OH_uncert":0.23}
{"cmpd_name":"2,4-D butyl ester","cmpd_mwt":277.14,"cmpd_formula":"C12H14O3Cl2","cmpd_type":"aromatic halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"CCCCOC(=O)COc1ccc(cc1Cl)Cl","cmpd_inchi":"InChI=1S/C12H14Cl2O3/c1-2-3-6-16-12(15)8-17-11-5-4-9(13)7-10(11)14/h4-5,7H,2-3,6,8H2,1H3","cmpd_inchikey":"UQMRAFJOBWOFNS-UHFFFAOYSA-N","OH_k298":1.5e-11,"OH_uncert":0.13}
{"cmpd_name":"methylphosphonic dichloride","cmpd_mwt":132.91,"cmpd_formula":"CH3OPCl2","cmpd_type":"unclassified","cmpd_smiles":"CP(=O)(Cl)Cl","cmpd_inchi":"InChI=1S/CH3Cl2OP/c1-5(2,3)4/h1H3","cmpd_inchikey":"SCLFRABIDYGTAZ-UHFFFAOYSA-N","OH_k298":6.4e-14,"OH_uncert":0.33}
{"cmpd_name":"trimethyl phosphite","cmpd_mwt":124.08,"cmpd_formula":"C3H9O3P","cmpd_type":"unclassified","cmpd_smiles":"COP(OC)OC","cmpd_inchi":"InChI=1S/C3H9O3P/c1-4-7(5-2)6-3/h1-3H3","cmpd_inchikey":"CYTQBVOFDCPGCX-UHFFFAOYSA-N","OH_k298":7.1e-10,"OH_uncert":0.13}
{"cmpd_name":"trimethyl phosphate","cmpd_mwt":140.08,"cmpd_formula":"C3H9O4P","cmpd_type":"unclassified","cmpd_smiles":"COP(=O)(OC)OC","cmpd_inchi":"InChI=1S/C3H9O4P/c1-5-8(4,6-2)7-3/h1-3H3","cmpd_inchikey":"WVLBCYQITXONBZ-UHFFFAOYSA-N","OH_k298":7.67e-12,"OH_uncert":0.15,"OH_A":7.27e-18,"OH_B":-4133,"OH_n":9,"OH_t_low":273,"OH_t_high":837}
{"cmpd_name":"decamethyltetrasiloxane","cmpd_mwt":310.69,"cmpd_formula":"C10H30O3Si4","cmpd_type":"unclassified","cmpd_smiles":"C[Si](O[Si](C)(C)C)(O[Si](O[Si](C)(C)C)(C)C)C","cmpd_inchi":"InChI=1S/C10H30O3Si4/c1-14(2,3)11-16(7,8)13-17(9,10)12-15(4,5)6/h1-10H3","cmpd_inchikey":"YFCGDEUVHLPRCZ-UHFFFAOYSA-N","OH_k298":2.7e-12,"OH_uncert":0.18,"Cl_k298":2.36e-10,"Cl_uncert":0.15}
{"cmpd_name":"1,4-benzoquinone","cmpd_mwt":108.09,"cmpd_formula":"C6H4O2","cmpd_type":"unsaturated ketone","cmpd_smiles":"O=C1C=CC(=O)C=C1","cmpd_inchi":"InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H","cmpd_inchikey":"AZQWKYJCGOJGHM-UHFFFAOYSA-N","OH_k298":4.6e-12,"OH_u_fac":1.4,"Cl_k298":1.95e-10,"Cl_uncert":0.25}
{"cmpd_name":"methyl-1,4-benzoquinone","cmpd_mwt":122.12,"cmpd_formula":"C7H6O2","cmpd_type":"unsaturated ketone","cmpd_smiles":"O=C1C=CC(=O)C(=C1)C","cmpd_inchi":"InChI=1S/C7H6O2/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H3","cmpd_inchikey":"VTWDKFNVVLAELH-UHFFFAOYSA-N","OH_k298":2.3e-11,"OH_u_fac":1.4}
{"cmpd_name":"glutaraldehyde","cmpd_mwt":100.12,"cmpd_formula":"C5H8O2","cmpd_type":"aldehyde","cmpd_smiles":"O=CCCCC=O","cmpd_inchi":"InChI=1S/C5H8O2/c6-4-2-1-3-5-7/h4-5H,1-3H2","cmpd_inchikey":"SXRSQZLOMIGNAQ-UHFFFAOYSA-N","OH_k298":2.38e-11}
{"cmpd_name":"1,2,4-trichlorobenzene","cmpd_mwt":181.45,"cmpd_formula":"C6H3Cl3","cmpd_type":"aromatic halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"Clc1ccc(c(c1)Cl)Cl","cmpd_inchi":"InChI=1S/C6H3Cl3/c7-4-1-2-5(8)6(9)3-4/h1-3H","cmpd_inchikey":"PBKONEOXTCPAFI-UHFFFAOYSA-N","OH_k298":5e-13,"OH_uncert":0.2,"OH_A":2.3e-12,"OH_B":430,"OH_t_low":273,"OH_t_high":368}
{"cmpd_name":"1-chloro-4-(trifluoromethyl)benzene","cmpd_mwt":180.55,"cmpd_formula":"C7H4F3Cl","cmpd_type":"aromatic halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"FC(c1ccc(cc1)Cl)(F)F","cmpd_inchi":"InChI=1S/C7H4ClF3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H","cmpd_inchikey":"QULYNCCPRWKEMF-UHFFFAOYSA-N","OH_k298":2.3e-13,"OH_uncert":0.35}
{"cmpd_name":"trifluoromethylbenzene","cmpd_mwt":146.11,"cmpd_formula":"C7H5F3","cmpd_type":"aromatic halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"FC(c1ccccc1)(F)F","cmpd_inchi":"InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H","cmpd_inchikey":"GETTZEONDQJALK-UHFFFAOYSA-N","OH_k298":4.4e-13,"OH_uncert":0.25}
{"cmpd_name":"N,N-diethylhydroxylamine","cmpd_mwt":89.14,"cmpd_formula":"C4H11NO","cmpd_type":"amine","cmpd_smiles":"CCN(CC)O","cmpd_inchi":"InChI=1S/C4H11NO/c1-3-5(6)4-2/h6H,3-4H2,1-2H3","cmpd_inchikey":"FVCOIAYSJZGECG-UHFFFAOYSA-N","OH_k298":1.01e-10}
{"cmpd_name":"ethyl 2-chloropropanoate","cmpd_mwt":136.58,"cmpd_formula":"C5H9O2Cl","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"CCOC(=O)C(Cl)C","cmpd_inchi":"InChI=1S/C5H9ClO2/c1-3-8-5(7)4(2)6/h4H,3H2,1-2H3","cmpd_inchikey":"JEAVBVKAYUCPAQ-UHFFFAOYSA-N","Cl_k298":7.43e-12,"Cl_uncert":0.11}
{"cmpd_name":"hydroxymethyl hydroperoxide","cmpd_mwt":64.04,"cmpd_formula":"CH4O3","cmpd_type":"alcohol or glycol ether","cmpd_smiles":"OOCO","cmpd_inchi":"InChI=1S/CH4O3/c2-1-4-3/h2-3H,1H2","cmpd_inchikey":"NEZWFWIACBUQMN-UHFFFAOYSA-N","OH_k298":7.1e-12,"OH_uncert":0.21}
{"cmpd_name":"5-hexenenitrile","cmpd_mwt":95.14,"cmpd_formula":"C6H9N","cmpd_type":"nitrile","cmpd_smiles":"C=CCCCC#N","cmpd_inchi":"InChI=1S/C6H9N/c1-2-3-4-5-6-7/h2H,1,3-5H2","cmpd_inchikey":"UNAQSRLBVVDYGP-UHFFFAOYSA-N","OH_k298":3.34e-11,"OH_uncert":0.19,"Cl_k298":2.88e-10,"Cl_uncert":0.15}
{"cmpd_name":"6-heptenenitrile","cmpd_mwt":109.17,"cmpd_formula":"C7H11N","cmpd_type":"nitrile","cmpd_smiles":"C=CCCCCC#N","cmpd_inchi":"InChI=1S/C7H11N/c1-2-3-4-5-6-7-8/h2H,1,3-6H2","cmpd_inchikey":"ZLWQKLRMIQIHKQ-UHFFFAOYSA-N","OH_k298":3.61e-11,"OH_uncert":0.24,"Cl_k298":3.64e-10,"Cl_uncert":0.15}
{"cmpd_name":"1-octen-3-ol","cmpd_mwt":128.21,"cmpd_formula":"C8H16O","cmpd_type":"unsaturated alcohol","cmpd_smiles":"CCCCCC(C=C)O","cmpd_inchi":"InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3","cmpd_inchikey":"VSMOENVRRABVKN-UHFFFAOYSA-N","O3_k298":1.91e-17,"O3_uncert":0.2,"Cl_k298":4.18e-10,"Cl_uncert":0.15}
{"cmpd_name":"1-nonen-3-ol","cmpd_mwt":142.24,"cmpd_formula":"C9H18O","cmpd_type":"unsaturated alcohol","cmpd_smiles":"CCCCCCC(C=C)O","cmpd_inchi":"InChI=1S/C9H18O/c1-3-5-6-7-8-9(10)4-2/h4,9-10H,2-3,5-8H2,1H3","cmpd_inchikey":"DWUPJMHAPOQKGJ-UHFFFAOYSA-N","O3_k298":1.89e-17,"O3_uncert":0.2}
{"cmpd_name":"1-nonen-4-ol","cmpd_mwt":142.24,"cmpd_formula":"C9H18O","cmpd_type":"unsaturated alcohol","cmpd_smiles":"CCCCCC(CC=C)O","cmpd_inchi":"InChI=1S/C9H18O/c1-3-5-6-8-9(10)7-4-2/h4,9-10H,2-3,5-8H2,1H3","cmpd_inchikey":"NDUPBTSXOSZHON-UHFFFAOYSA-N","O3_k298":8.3e-18,"O3_uncert":0.2}
{"cmpd_name":"prosulfocarb","cmpd_mwt":251.39,"cmpd_formula":"C14H21NOS","cmpd_type":"sulfide","cmpd_smiles":"CCCN(C(=O)SCc1ccccc1)CCC","cmpd_inchi":"InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3","cmpd_inchikey":"NQLVQOSNDJXLKG-UHFFFAOYSA-N","OH_k298":2.9e-11,"OH_uncert":0.17}
{"cmpd_name":"5-chlorosalicylaldehyde","cmpd_mwt":156.57,"cmpd_formula":"C7H5O2Cl","cmpd_type":"aromatic halogen-containing oxygenate (halogens separated)","cmpd_smiles":"O=Cc1cc(Cl)ccc1O","cmpd_inchi":"InChI=1S/C7H5ClO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H","cmpd_inchikey":"FUGKCSRLAQKUHG-UHFFFAOYSA-N"}
{"cmpd_name":"2-methyl-4-chlorophenoxyacetic acid","cmpd_mwt":200.62,"cmpd_formula":"C9H9O3Cl","cmpd_type":"aromatic halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"OC(=O)COc1ccc(cc1C)Cl","cmpd_inchi":"InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)","cmpd_inchikey":"WHKUVVPPKQRRBV-UHFFFAOYSA-N"}
{"cmpd_name":"mecoprop-p","cmpd_mwt":214.65,"cmpd_formula":"C10H11O3Cl","cmpd_type":"aromatic halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"OC(=O)C(Oc1ccc(cc1C)Cl)C","cmpd_inchi":"InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)","cmpd_inchikey":"WNTGYJSOUMFZEP-UHFFFAOYSA-N"}
{"cmpd_name":"(E)-1,2-difluoroethene","cmpd_mwt":64.03,"cmpd_formula":"C2H2F2","cmpd_type":"unsaturated halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"F/C=C/F","cmpd_inchi":"InChI=1S/C2H2F2/c3-1-2-4/h1-2H/b2-1+","cmpd_inchikey":"WFLOTYSKFUPZQB-OWOJBTEDSA-N","OH_k298":8.02e-12,"OH_uncert":0.1,"OH_A":3.75e-12,"OH_B":-230,"OH_t_low":250,"OH_t_high":430}
{"cmpd_name":"(Z)-3-hexenylpropanoate","cmpd_mwt":156.22,"cmpd_formula":"C9H16O2","cmpd_type":"unsaturated ester","cmpd_smiles":"CC/C=C\\CCOC(=O)CC","cmpd_inchi":"InChI=1S/C9H16O2/c1-3-5-6-7-8-11-9(10)4-2/h5-6H,3-4,7-8H2,1-2H3/b6-5-","cmpd_inchikey":"LGTLDEUQCOJGFP-WAYWQWQTSA-N","O3_k298":7.62e-17,"O3_uncert":0.4}
{"cmpd_name":"(Z)-3-hexenylbutanoate","cmpd_mwt":170.25,"cmpd_formula":"C10H18O2","cmpd_type":"unsaturated ester","cmpd_smiles":"CC/C=C\\CCOC(=O)CCC","cmpd_inchi":"InChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h5-6H,3-4,7-9H2,1-2H3/b6-5-","cmpd_inchikey":"ZCHOPXVYTWUHDS-WAYWQWQTSA-N","O3_k298":1.23e-16,"O3_u_fac":2}
{"cmpd_name":"4-chloro-1-butene","cmpd_mwt":90.55,"cmpd_formula":"C4H7Cl","cmpd_type":"unsaturated halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"ClCCC=C","cmpd_inchi":"InChI=1S/C4H7Cl/c1-2-3-4-5/h2H,1,3-4H2","cmpd_inchikey":"WKEVRZCQFQDCIR-UHFFFAOYSA-N","OH_k298":2.63e-11,"OH_uncert":0.37,"O3_k298":3.96e-18,"O3_uncert":0.2,"NO3_k298":4.48e-15,"NO3_uncert":0.27,"Cl_k298":2.35e-10,"Cl_uncert":0.38}
{"cmpd_name":"1-hydroxy-2-methylbut-3-en-2-yl nitrate","cmpd_mwt":147.13,"cmpd_formula":"C5H9NO4","cmpd_type":"unclassified","cmpd_smiles":"[O-][N+](=O)OC(C=C)(CO)C","cmpd_inchi":"InChI=1S/C5H9NO4/c1-3-5(2,4-7)10-6(8)9/h3,7H,1,4H2,2H3","cmpd_inchikey":"CIXVZPWFWFMUOH-UHFFFAOYSA-N","O3_k298":5.3e-17,"O3_u_fac":2}
{"cmpd_name":"4-penten-1-ol","cmpd_mwt":86.13,"cmpd_formula":"C5H10O","cmpd_type":"unsaturated alcohol","cmpd_smiles":"OCCCC=C","cmpd_inchi":"InChI=1S/C5H10O/c1-2-3-4-5-6/h2,6H,1,3-5H2","cmpd_inchikey":"LQAVWYMTUMSFBE-UHFFFAOYSA-N","O3_k298":7.68e-18,"O3_uncert":0.2}
{"cmpd_name":"farnesol","cmpd_mwt":222.37,"cmpd_formula":"C15H26O","cmpd_type":"unsaturated alcohol","cmpd_smiles":"OCC=C(CCC=C(CCC=C(C)C)C)C","cmpd_inchi":"InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3","cmpd_inchikey":"CRDAMVZIKSXKFV-UHFFFAOYSA-N","O3_k298":2.1e-15,"O3_uncert":0.25,"NO3_k298":4.4e-11,"NO3_uncert":0.25}
{"cmpd_name":"ethylidene cyclohexane","cmpd_mwt":110.2,"cmpd_formula":"C8H14","cmpd_type":"cyclic monoalkene","cmpd_smiles":"CC=C1CCCCC1","cmpd_inchi":"InChI=1S/C8H14/c1-2-8-6-4-3-5-7-8/h2H,3-7H2,1H3","cmpd_inchikey":"BPBOWYWUOUJKLO-UHFFFAOYSA-N","O3_k298":2.23e-16,"O3_uncert":0.26,"NO3_k298":4.3e-12,"NO3_uncert":0.1}
{"cmpd_name":"1-tert-butyl-4-(propan-2-ylidene)cyclohex-1-ene","cmpd_mwt":178.31,"cmpd_formula":"C13H22","cmpd_type":"cyclic di-/polyalkene","cmpd_smiles":"CC(=C1CCC(=CC1)C(C)(C)C)C","cmpd_inchi":"InChI=1S/C13H22/c1-10(2)11-6-8-12(9-7-11)13(3,4)5/h8H,6-7,9H2,1-5H3","cmpd_inchikey":"XHBSGUGYPXFRDK-UHFFFAOYSA-N","O3_k298":1.5e-15,"O3_uncert":0.31}
{"cmpd_name":"3a,4,7,7a-tetrahydro-1H-4,7-methanoindene","cmpd_mwt":132.2,"cmpd_formula":"C10H12","cmpd_type":"cyclic di-/polyalkene","cmpd_smiles":"C1=CC2C(C1)C1C=CC2C1","cmpd_inchi":"InChI=1S/C10H12/c1-2-9-7-4-5-8(6-7)10(9)3-1/h1-2,4-5,7-10H,3,6H2","cmpd_inchikey":"HECLRDQVFMWTQS-UHFFFAOYSA-N","O3_k298":1.46e-15,"O3_uncert":0.2,"NO3_k298":1.2e-12,"NO3_uncert":0.1}
{"cmpd_name":"(E)-2-nonenal","cmpd_mwt":140.22,"cmpd_formula":"C9H16O","cmpd_type":"unsaturated aldehyde","cmpd_smiles":"CCCCCC/C=C/C=O","cmpd_inchi":"InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h7-9H,2-6H2,1H3/b8-7+","cmpd_inchikey":"BSAIUMLZVGUGKX-BQYQJAHWSA-N","OH_k298":4.35e-11,"OH_uncert":0.25,"O3_k298":2.05e-18,"O3_uncert":0.2}
{"cmpd_name":"ethyl 3,3-dimethyl acrylate","cmpd_mwt":128.17,"cmpd_formula":"C7H12O2","cmpd_type":"unsaturated ester","cmpd_smiles":"CCOC(=O)C=C(C)C","cmpd_inchi":"InChI=1S/C7H12O2/c1-4-9-7(8)5-6(2)3/h5H,4H2,1-3H3","cmpd_inchikey":"UTXVCHVLDOLVPC-UHFFFAOYSA-N","O3_k298":8.2e-18,"O3_uncert":0.23}
{"cmpd_name":"propyl methacrylate","cmpd_mwt":128.17,"cmpd_formula":"C7H12O2","cmpd_type":"unsaturated ester","cmpd_smiles":"CCCOC(=O)C(=C)C","cmpd_inchi":"InChI=1S/C7H12O2/c1-4-5-9-7(8)6(2)3/h2,4-5H2,1,3H3","cmpd_inchikey":"NHARPDSAXCBDDR-UHFFFAOYSA-N","OH_k298":4.86e-11,"OH_uncert":0.2,"OH_A":4.49e-12,"OH_B":-708,"OH_t_low":257,"OH_t_high":376,"O3_k298":8.46e-18,"O3_uncert":0.25,"NO3_k298":5.23e-15,"NO3_uncert":0.15}
{"cmpd_name":"isopropyl methacrylate","cmpd_mwt":128.17,"cmpd_formula":"C7H12O2","cmpd_type":"unsaturated ester","cmpd_smiles":"CC(OC(=O)C(=C)C)C","cmpd_inchi":"InChI=1S/C7H12O2/c1-5(2)7(8)9-6(3)4/h6H,1H2,2-4H3","cmpd_inchikey":"BOQSSGDQNWEFSX-UHFFFAOYSA-N","OH_k298":5.36e-11,"OH_uncert":0.2,"OH_A":4.62e-12,"OH_B":-735,"OH_t_low":257,"OH_t_high":376,"O3_k298":1.12e-17,"O3_uncert":0.25,"NO3_k298":7.9e-15,"NO3_uncert":0.24}
{"cmpd_name":"i-butyl methacrylate","cmpd_mwt":142.2,"cmpd_formula":"C8H14O2","cmpd_type":"unsaturated ester","cmpd_smiles":"CC(COC(=O)C(=C)C)C","cmpd_inchi":"InChI=1S/C8H14O2/c1-6(2)5-10-8(9)7(3)4/h6H,3,5H2,1-2,4H3","cmpd_inchikey":"RUMACXVDVNRZJZ-UHFFFAOYSA-N","OH_k298":5.27e-11,"OH_uncert":0.2,"OH_A":5.53e-12,"OH_B":-680,"OH_t_low":257,"OH_t_high":376,"O3_k298":1.03e-17,"O3_uncert":0.15,"NO3_k298":6.02e-15,"NO3_uncert":0.15}
{"cmpd_name":"eugenol","cmpd_mwt":164.2,"cmpd_formula":"C10H12O2","cmpd_type":"mixed oxygenate","cmpd_smiles":"C=CCc1ccc(c(c1)OC)O","cmpd_inchi":"InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3","cmpd_inchikey":"RRAFCDWBNXTKKO-UHFFFAOYSA-N","OH_k298":8.34e-11,"OH_uncert":0.3,"NO3_k298":1.6e-13,"NO3_uncert":0.25}
{"cmpd_name":"4-ethylguaiacol","cmpd_mwt":152.19,"cmpd_formula":"C9H12O2","cmpd_type":"aromatic oxygenate","cmpd_smiles":"CCc1ccc(c(c1)OC)O","cmpd_inchi":"InChI=1S/C9H12O2/c1-3-7-4-5-8(10)9(6-7)11-2/h4-6,10H,3H2,1-2H3","cmpd_inchikey":"CHWNEIVBYREQRF-UHFFFAOYSA-N","NO3_k298":1.1e-12,"NO3_uncert":0.18}
{"cmpd_name":"tert-butyl 2-methylprop-2-enoate","cmpd_mwt":142.2,"cmpd_formula":"C8H14O2","cmpd_type":"unsaturated ester","cmpd_smiles":"CC(=C)C(=O)OC(C)(C)C","cmpd_inchi":"InChI=1S/C8H14O2/c1-6(2)7(9)10-8(3,4)5/h1H2,2-5H3","cmpd_inchikey":"SJMYWORNLPSJQO-UHFFFAOYSA-N"}
{"cmpd_name":"N-nitrosodiethylamine","cmpd_mwt":102.14,"cmpd_formula":"C4H10N2O","cmpd_type":"amine","cmpd_smiles":"CCN(N=O)CC","cmpd_inchi":"InChI=1S/C4H10N2O/c1-3-6(4-2)5-7/h3-4H2,1-2H3","cmpd_inchikey":"WBNQDOYYEUMPFS-UHFFFAOYSA-N","NO3_k298":5.1e-16,"NO3_uncert":0.1}
{"cmpd_name":"2-methyl-1-butanol","cmpd_mwt":88.15,"cmpd_formula":"C5H12O","cmpd_type":"alcohol or glycol","cmpd_smiles":"CCC(CO)C","cmpd_inchi":"InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3","cmpd_inchikey":"QPRQEDXDYOZYLA-UHFFFAOYSA-N","NO3_k298":2.39e-15,"NO3_uncert":0.1}
{"cmpd_name":"3,3-dimethyl-1-butanol","cmpd_mwt":102.17,"cmpd_formula":"C6H14O","cmpd_type":"alcohol or glycol","cmpd_smiles":"OCCC(C)(C)C","cmpd_inchi":"InChI=1S/C6H14O/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3","cmpd_inchikey":"DUXCSEISVMREAX-UHFFFAOYSA-N","OH_k298":5.56e-12,"OH_uncert":0.15,"NO3_k298":1.8e-15,"NO3_uncert":0.1,"Cl_k298":2.82e-10,"Cl_uncert":0.15}
{"cmpd_name":"3,3-dimethyl-2-butanol","cmpd_mwt":102.17,"cmpd_formula":"C6H14O","cmpd_type":"alcohol or glycol","cmpd_smiles":"CC(C(C)(C)C)O","cmpd_inchi":"InChI=1S/C6H14O/c1-5(7)6(2,3)4/h5,7H,1-4H3","cmpd_inchikey":"DFOXKPDFWGNLJU-UHFFFAOYSA-N","OH_k298":9.84e-12,"OH_uncert":0.15,"NO3_k298":3.52e-15,"NO3_uncert":0.1,"Cl_k298":1.28e-10,"Cl_uncert":0.15}
{"cmpd_name":"4-methylheptane","cmpd_mwt":114.23,"cmpd_formula":"C8H18","cmpd_type":"branched alkane","cmpd_smiles":"CCCC(CCC)C","cmpd_inchi":"InChI=1S/C8H18/c1-4-6-8(3)7-5-2/h8H,4-7H2,1-3H3","cmpd_inchikey":"CHBAWFGIXDBEBT-UHFFFAOYSA-N"}
{"cmpd_name":"2-methyl-3-ethylpentane","cmpd_mwt":114.23,"cmpd_formula":"C8H18","cmpd_type":"branched alkane","cmpd_smiles":"CCC(C(C)C)CC","cmpd_inchi":"InChI=1S/C8H18/c1-5-8(6-2)7(3)4/h7-8H,5-6H2,1-4H3","cmpd_inchikey":"DUPUVYJQZSLSJB-UHFFFAOYSA-N"}
{"cmpd_name":"2,2,3-trimethylpentane","cmpd_mwt":114.23,"cmpd_formula":"C8H18","cmpd_type":"branched alkane","cmpd_smiles":"CCC(C(C)(C)C)C","cmpd_inchi":"InChI=1S/C8H18/c1-6-7(2)8(3,4)5/h7H,6H2,1-5H3","cmpd_inchikey":"XTDQDBVBDLYELW-UHFFFAOYSA-N"}
{"cmpd_name":"3-ethylpentane","cmpd_mwt":100.2,"cmpd_formula":"C7H16","cmpd_type":"branched alkane","cmpd_smiles":"CCC(CC)CC","cmpd_inchi":"InChI=1S/C7H16/c1-4-7(5-2)6-3/h7H,4-6H2,1-3H3","cmpd_inchikey":"AORMDLNPRGXHHL-UHFFFAOYSA-N"}
{"cmpd_name":"2,2,3,4-tetramethylpentane","cmpd_mwt":128.26,"cmpd_formula":"C9H20","cmpd_type":"branched alkane","cmpd_smiles":"CC(C(C(C)(C)C)C)C","cmpd_inchi":"InChI=1S/C9H20/c1-7(2)8(3)9(4,5)6/h7-8H,1-6H3","cmpd_inchikey":"VZFMYOCAEQDWDY-UHFFFAOYSA-N"}
{"cmpd_name":"2,2-dimethyl-3-ethylpentane","cmpd_mwt":128.26,"cmpd_formula":"C9H20","cmpd_type":"branched alkane","cmpd_smiles":"CCC(C(C)(C)C)CC","cmpd_inchi":"InChI=1S/C9H20/c1-6-8(7-2)9(3,4)5/h8H,6-7H2,1-5H3","cmpd_inchikey":"CLZCPQKGOAXOJT-UHFFFAOYSA-N"}
{"cmpd_name":"2,4-dimethyl-3-ethylpentane","cmpd_mwt":128.26,"cmpd_formula":"C9H20","cmpd_type":"branched alkane","cmpd_smiles":"CCC(C(C)C)C(C)C","cmpd_inchi":"InChI=1S/C9H20/c1-6-9(7(2)3)8(4)5/h7-9H,6H2,1-5H3","cmpd_inchikey":"VLHAGZNBWKUMRW-UHFFFAOYSA-N"}
{"cmpd_name":"ammonia","cmpd_mwt":17.03,"cmpd_formula":"H3N","cmpd_type":"unclassified","cmpd_smiles":"N","cmpd_inchi":"InChI=1S/H3N/h1H3","cmpd_inchikey":"QGZKDVFQNNGYKY-UHFFFAOYSA-N"}
{"cmpd_name":"chloromethyl methylsulfide","cmpd_mwt":96.58,"cmpd_formula":"C2H5SCl","cmpd_type":"sulfide","cmpd_smiles":"CSCCl","cmpd_inchi":"InChI=1S/C2H5ClS/c1-4-2-3/h2H2,1H3","cmpd_inchikey":"JWMLCCRPDOIBAV-UHFFFAOYSA-N","OH_k298":2.5e-12,"OH_u_fac":1.5}
{"cmpd_name":"(Z)-2-methyl-2-pentenal","cmpd_mwt":98.14,"cmpd_formula":"C6H10O","cmpd_type":"unsaturated aldehyde","cmpd_smiles":"C/C(=C/CC)/C=O","cmpd_inchi":"InChI=1S/C6H10O/c1-3-4-6(2)5-7/h4-5H,3H2,1-2H3/b6-4-","cmpd_inchikey":"IDEYZABHVQLHAF-XQRVVYSFSA-N","O3_k298":7.1e-18,"O3_uncert":0.23}
{"cmpd_name":"(E)-2-methyl-2-pentenal","cmpd_mwt":98.14,"cmpd_formula":"C6H10O","cmpd_type":"unsaturated aldehyde","cmpd_smiles":"C/C(=C\\CC)/C=O","cmpd_inchi":"InChI=1S/C6H10O/c1-3-4-6(2)5-7/h4-5H,3H2,1-2H3/b6-4+","cmpd_inchikey":"IDEYZABHVQLHAF-GQCTYLIASA-N","O3_k298":1.58e-18,"O3_uncert":0.2,"O3_A":1.42e-17,"O3_B":664,"O3_t_low":273,"O3_t_high":353}
{"cmpd_name":"2,3-pentadiene","cmpd_mwt":68.12,"cmpd_formula":"C5H8","cmpd_type":"allene","cmpd_smiles":"CC=C=CC","cmpd_inchi":"InChI=1S/C5H8/c1-3-5-4-2/h3-4H,1-2H3","cmpd_inchikey":"PODAMDNJNMAKAZ-UHFFFAOYSA-N"}
{"cmpd_name":"1-chlorocyclopentene","cmpd_mwt":102.56,"cmpd_formula":"C5H7Cl","cmpd_type":"unsaturated halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"ClC1=CCCC1","cmpd_inchi":"InChI=1S/C5H7Cl/c6-5-3-1-2-4-5/h3H,1-2,4H2","cmpd_inchikey":"UJUIJZWQFDQKHO-UHFFFAOYSA-N","OH_k298":5.92e-11,"OH_uncert":0.15,"OH_A":6.27e-12,"OH_B":-669,"OH_t_low":262,"OH_t_high":335,"O3_k298":1.53e-17,"O3_uncert":0.15,"O3_A":4.52e-16,"O3_B":1009,"O3_t_low":240,"O3_t_high":331,"Cl_k298":3.71e-10,"Cl_uncert":0.2}
{"cmpd_name":"iodoform","cmpd_mwt":393.73,"cmpd_formula":"CHI3","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"IC(I)I","cmpd_inchi":"InChI=1S/CHI3/c2-1(3)4/h1H","cmpd_inchikey":"OKJPEAGHQZHRQV-UHFFFAOYSA-N"}
{"cmpd_name":"n-pentanoyl chloride","cmpd_mwt":120.58,"cmpd_formula":"C5H9OCl","cmpd_type":"saturated halogen-containing oxygenate (halogens separated)","cmpd_smiles":"CCCCC(=O)Cl","cmpd_inchi":"InChI=1S/C5H9ClO/c1-2-3-4-5(6)7/h2-4H2,1H3","cmpd_inchikey":"XGISHOFUAFNYQF-UHFFFAOYSA-N","Cl_k298":8.74e-11,"Cl_uncert":0.3}
{"cmpd_name":"n-pentanethiol","cmpd_mwt":104.21,"cmpd_formula":"C5H12S","cmpd_type":"mercaptan","cmpd_smiles":"CCCCCS","cmpd_inchi":"InChI=1S/C5H12S/c1-2-3-4-5-6/h6H,2-5H2,1H3","cmpd_inchikey":"ZRKMQKLGEQPLNS-UHFFFAOYSA-N","Cl_k298":1.97e-10,"Cl_uncert":0.2,"Cl_A":1.28e-10,"Cl_B":-129,"Cl_t_low":270,"Cl_t_high":379}
{"cmpd_name":"methoxyflurane","cmpd_mwt":164.97,"cmpd_formula":"C3H4OF2Cl2","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"COC(C(Cl)Cl)(F)F","cmpd_inchi":"InChI=1S/C3H4Cl2F2O/c1-8-3(6,7)2(4)5/h2H,1H3","cmpd_inchikey":"RFKMCNOHBTXSMU-UHFFFAOYSA-N","OH_k298":2.06e-13,"OH_uncert":0.25,"Cl_k298":5.03e-13,"Cl_uncert":0.2}
{"cmpd_name":"thioacetic acid","cmpd_mwt":76.12,"cmpd_formula":"C2H4OS","cmpd_type":"unclassified","cmpd_smiles":"CC(=O)S","cmpd_inchi":"InChI=1S/C2H4OS/c1-2(3)4/h1H3,(H,3,4)","cmpd_inchikey":"DUYAAUVXQSMXQP-UHFFFAOYSA-N","OH_k298":1.3e-11,"OH_uncert":0.25}
{"cmpd_name":"1,2-ethanedithiol","cmpd_mwt":94.2,"cmpd_formula":"C2H6S2","cmpd_type":"mercaptan","cmpd_smiles":"SCCS","cmpd_inchi":"InChI=1S/C2H6S2/c3-1-2-4/h3-4H,1-2H2","cmpd_inchikey":"VYMPLPIFKRHAAC-UHFFFAOYSA-N","OH_k298":3.8e-11,"OH_uncert":0.25}
{"cmpd_name":"HFO-1438ezy(E)","cmpd_mwt":214.06,"cmpd_formula":"C5H2F8","cmpd_type":"unsaturated halogen-containing hydrocarbon (multiple halogens)","cmpd_smiles":"F/C=C/C(C(F)(F)F)(C(F)(F)F)F","cmpd_inchi":"InChI=1S/C5H2F8/c6-2-1-3(7,4(8,9)10)5(11,12)13/h1-2H/b2-1+","cmpd_inchikey":"SKQJYUPAFGVYKS-OWOJBTEDSA-N","OH_k298":3.26e-13,"OH_uncert":0.15,"OH_A":6.61e-14,"OH_B":-481,"OH_n":2,"OH_t_low":214,"OH_t_high":380}
{"cmpd_name":"methyl s-butyl ether","cmpd_mwt":88.15,"cmpd_formula":"C5H12O","cmpd_type":"ether","cmpd_smiles":"CCC(OC)C","cmpd_inchi":"InChI=1S/C5H12O/c1-4-5(2)6-3/h5H,4H2,1-3H3","cmpd_inchikey":"FVNIMHIOIXPIQT-UHFFFAOYSA-N","OH_k298":9.67e-12,"OH_uncert":0.25,"NO3_k298":2.73e-15,"NO3_uncert":0.4,"Cl_k298":2.16e-10,"Cl_uncert":0.2}
{"cmpd_name":"tetrahydrothiophene","cmpd_mwt":88.17,"cmpd_formula":"C4H8S","cmpd_type":"sulfide","cmpd_smiles":"C1CCCS1","cmpd_inchi":"InChI=1S/C4H8S/c1-2-4-5-3-1/h1-4H2","cmpd_inchikey":"RAOIDOHSFRTOEL-UHFFFAOYSA-N","NO3_k298":4.1e-12,"NO3_uncert":0.4,"NO3_A":1e-13,"NO3_B":-1000,"NO3_t_low":263,"NO3_t_high":340}
{"cmpd_name":"dimethylsulfate","cmpd_mwt":126.13,"cmpd_formula":"C2H6O4S","cmpd_type":"unclassified","cmpd_smiles":"COS(=O)(=O)OC","cmpd_inchi":"InChI=1S/C2H6O4S/c1-5-7(3,4)6-2/h1-2H3","cmpd_inchikey":"VAYGXNSJCAHWJZ-UHFFFAOYSA-N","Cl_k298":4.2e-13,"Cl_uncert":0.25}
{"cmpd_name":"diethylsulfate","cmpd_mwt":154.18,"cmpd_formula":"C4H10O4S","cmpd_type":"unclassified","cmpd_smiles":"CCOS(=O)(=O)OCC","cmpd_inchi":"InChI=1S/C4H10O4S/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3","cmpd_inchikey":"DENRZWYUOJLTMF-UHFFFAOYSA-N","OH_k298":1.75e-12,"OH_uncert":0.35,"Cl_k298":1.22e-11,"Cl_uncert":0.25}
{"cmpd_name":"trifluralin","cmpd_mwt":335.28,"cmpd_formula":"C13H16N3O4F3","cmpd_type":"amine","cmpd_smiles":"CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC","cmpd_inchi":"InChI=1S/C13H16F3N3O4/c1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3","cmpd_inchikey":"ZSDSQXJSNMTJDA-UHFFFAOYSA-N","OH_k298":1.76e-11,"OH_uncert":0.35}
{"cmpd_name":"ethylene carbonate","cmpd_mwt":88.06,"cmpd_formula":"C3H4O3","cmpd_type":"ester","cmpd_smiles":"O=C1OCCO1","cmpd_inchi":"InChI=1S/C3H4O3/c4-3-5-1-2-6-3/h1-2H2","cmpd_inchikey":"KMTRUDSVKNLOMY-UHFFFAOYSA-N","Cl_k298":7.29e-12,"Cl_uncert":0.2}
{"cmpd_name":"methylene glycol diformate","cmpd_mwt":104.06,"cmpd_formula":"C3H4O4","cmpd_type":"ester","cmpd_smiles":"O=COCOC=O","cmpd_inchi":"InChI=1S/C3H4O4/c4-1-6-3-7-2-5/h1-2H,3H2","cmpd_inchikey":"PRJDJMAAFPHJFM-UHFFFAOYSA-N","Cl_k298":5.66e-13,"Cl_uncert":0.2}
{"cmpd_name":"3-(1,1,2,2-tetrafluoroethoxy)prop-1-ene","cmpd_mwt":158.09,"cmpd_formula":"C5H6OF4","cmpd_type":"unsaturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"C=CCOC(C(F)F)(F)F","cmpd_inchi":"InChI=1S/C5H6F4O/c1-2-3-10-5(8,9)4(6)7/h2,4H,1,3H2","cmpd_inchikey":"DTDFWYZVBJYVPL-UHFFFAOYSA-N","OH_k298":1.9e-11,"OH_uncert":0.2}
{"cmpd_name":"2-ethoxypropene","cmpd_mwt":86.13,"cmpd_formula":"C5H10O","cmpd_type":"unsaturated ether","cmpd_smiles":"CCOC(=C)C","cmpd_inchi":"InChI=1S/C5H10O/c1-4-6-5(2)3/h2,4H2,1,3H3","cmpd_inchikey":"FSGHEPDRMHVUCQ-UHFFFAOYSA-N","O3_k298":1.92e-17,"O3_uncert":0.15}
{"cmpd_name":"methyl thiolformate","cmpd_mwt":76.12,"cmpd_formula":"C2H4OS","cmpd_type":"sulfide","cmpd_smiles":"CSC=O","cmpd_inchi":"InChI=1S/C2H4OS/c1-4-2-3/h2H,1H3","cmpd_inchikey":"LFJRGYNYRORDDM-UHFFFAOYSA-N","OH_k298":1.11e-11,"OH_uncert":0.25,"Cl_k298":5.7e-11,"Cl_uncert":0.2}
{"cmpd_name":"pyruvonitrile","cmpd_mwt":69.06,"cmpd_formula":"C3H3NO","cmpd_type":"nitrile","cmpd_smiles":"CC(=O)C#N","cmpd_inchi":"InChI=1S/C3H3NO/c1-3(5)2-4/h1H3","cmpd_inchikey":"QLDHWVVRQCGZLE-UHFFFAOYSA-N","OH_k298":2.9e-13,"OH_uncert":0.25,"Cl_k298":9.96e-15,"Cl_uncert":0.25}
{"cmpd_name":"(Z)-4-methyl-2-pentene","cmpd_mwt":84.16,"cmpd_formula":"C6H12","cmpd_type":"acyclic internal monoalkene","cmpd_smiles":"C/C=C\\C(C)C","cmpd_inchi":"InChI=1S/C6H12/c1-4-5-6(2)3/h4-6H,1-3H3/b5-4-","cmpd_inchikey":"LGAQJENWWYGFSN-PLNGDYQASA-N","Cl_k298":4.11e-10,"Cl_uncert":0.2}
{"cmpd_name":"2-vinylfuran","cmpd_mwt":94.11,"cmpd_formula":"C6H6O","cmpd_type":"furan","cmpd_smiles":"C=Cc1ccco1","cmpd_inchi":"InChI=1S/C6H6O/c1-2-6-4-3-5-7-6/h2-5H,1H2","cmpd_inchikey":"QQBUHYQVKJQAOB-UHFFFAOYSA-N","OH_k298":8.8e-11,"OH_uncert":0.2}
{"cmpd_name":"4-methylacetophenone","cmpd_mwt":134.18,"cmpd_formula":"C9H10O","cmpd_type":"aromatic ketone","cmpd_smiles":"Cc1ccc(cc1)C(=O)C","cmpd_inchi":"InChI=1S/C9H10O/c1-7-3-5-9(6-4-7)8(2)10/h3-6H,1-2H3","cmpd_inchikey":"GNKZMNRKLCTJAY-UHFFFAOYSA-N","OH_k298":4.71e-12,"OH_uncert":0.25}
{"cmpd_name":"methane sulfinic acid","cmpd_mwt":80.11,"cmpd_formula":"CH4O2S","cmpd_type":"sulfoxide","cmpd_smiles":"CS(=O)O","cmpd_inchi":"InChI=1S/CH4O2S/c1-4(2)3/h1H3,(H,2,3)","cmpd_inchikey":"XNEFVTBPCXGIRX-UHFFFAOYSA-N","OH_k298":9e-11,"OH_uncert":0.3}
{"cmpd_name":"3-chlorophenol","cmpd_mwt":128.56,"cmpd_formula":"C6H5OCl","cmpd_type":"aromatic halogen-containing oxygenate (halogens separated)","cmpd_smiles":"Oc1cccc(c1)Cl","cmpd_inchi":"InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H","cmpd_inchikey":"HORNXRXVQWOLPJ-UHFFFAOYSA-N","Cl_k298":1.56e-10,"Cl_uncert":0.25}
{"cmpd_name":"4-chlorophenol","cmpd_mwt":128.56,"cmpd_formula":"C6H5OCl","cmpd_type":"aromatic halogen-containing oxygenate (halogens separated)","cmpd_smiles":"Oc1ccc(cc1)Cl","cmpd_inchi":"InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H","cmpd_inchikey":"WXNZTHHGJRFXKQ-UHFFFAOYSA-N","Cl_k298":2.38e-10,"Cl_uncert":0.25}
{"cmpd_name":"1-(difluoromethoxy)-2-[2-(difluoromethoxy)-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethane","cmpd_mwt":350.06,"cmpd_formula":"C6H2O3F12","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"FC(OC(C(OC(C(OC(F)F)(F)F)(F)F)(F)F)(F)F)F","cmpd_inchi":"InChI=1S/C6H2F12O3/c7-1(8)19-3(11,12)5(15,16)21-6(17,18)4(13,14)20-2(9)10/h1-2H","cmpd_inchikey":"FZPPENGUXKSLGQ-UHFFFAOYSA-N","Cl_k298":5.51e-17,"Cl_uncert":0.3}
{"cmpd_name":"1,1,3,3,4,4,6,6,7,7,9,9,10,10,12,12-hexadecafluoro-2,5,8,11-tetraoxadodecane","cmpd_mwt":466.07,"cmpd_formula":"C8H2O4F16","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"FC(OC(C(OC(C(OC(C(OC(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F","cmpd_inchi":"InChI=1S/C8H2F16O4/c9-1(10)25-3(13,14)5(17,18)27-7(21,22)8(23,24)28-6(19,20)4(15,16)26-2(11)12/h1-2H","cmpd_inchikey":"LSIYZBIPJMCFSZ-UHFFFAOYSA-N","Cl_k298":5.51e-17,"Cl_uncert":0.3}
{"cmpd_name":"1,1,3,3,4,4,6,6,7,7,9,9,10,10,12,12,13,13,15,15-icosafluoro-2,5,8,11,14-pentaoxapentadecane","cmpd_mwt":582.09,"cmpd_formula":"C10H2O5F20","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"FC(OC(C(OC(C(OC(C(OC(C(OC(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F","cmpd_inchi":"InChI=1S/C10H2F20O5/c11-1(12)31-3(15,16)5(19,20)33-7(23,24)9(27,28)35-10(29,30)8(25,26)34-6(21,22)4(17,18)32-2(13)14/h1-2H","cmpd_inchikey":"DWWJRZATBWAPPZ-UHFFFAOYSA-N","Cl_k298":5.51e-17,"Cl_uncert":0.3}
{"cmpd_name":"methyl chloroacetate","cmpd_mwt":108.52,"cmpd_formula":"C3H5O2Cl","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"COC(=O)CCl","cmpd_inchi":"InChI=1S/C3H5ClO2/c1-6-3(5)2-4/h2H2,1H3","cmpd_inchikey":"QABLOFMHHSOFRJ-UHFFFAOYSA-N","Cl_k298":8.5e-13,"Cl_uncert":0.25}
{"cmpd_name":"trans-beta-methylstyrene","cmpd_mwt":118.18,"cmpd_formula":"C9H10","cmpd_type":"aromatic hydrocarbon with extra double or triple bonds","cmpd_smiles":"C/C=C/c1ccccc1","cmpd_inchi":"InChI=1S/C9H10/c1-2-6-9-7-4-3-5-8-9/h2-8H,1H3/b6-2+","cmpd_inchikey":"QROGIFZRVHSFLM-QHHAFSJGSA-N","Cl_k298":1.21e-10,"Cl_uncert":0.25}
{"cmpd_name":"1,1,2-trifluoro-2-(trifluoromethyl)cyclobutane","cmpd_mwt":178.08,"cmpd_formula":"C5H4F6","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"FC(C1(F)CCC1(F)F)(F)F","cmpd_inchi":"InChI=1S/C5H4F6/c6-3(5(9,10)11)1-2-4(3,7)8/h1-2H2","cmpd_inchikey":"DHZPVNGMSDDSQX-UHFFFAOYSA-N","OH_k298":3.43e-14,"OH_uncert":0.25,"Cl_k298":1.16e-14,"Cl_uncert":0.25}
{"cmpd_name":"3-methoxy-1-propanol","cmpd_mwt":90.12,"cmpd_formula":"C4H10O2","cmpd_type":"alcohol or glycol ether","cmpd_smiles":"COCCCO","cmpd_inchi":"InChI=1S/C4H10O2/c1-6-4-2-3-5/h5H,2-4H2,1H3","cmpd_inchikey":"JDFDHBSESGTDAL-UHFFFAOYSA-N","OH_k298":2.15e-11,"OH_uncert":0.2,"Cl_k298":2.62e-10,"Cl_uncert":0.2}
{"cmpd_name":"methyl pyruvate","cmpd_mwt":102.09,"cmpd_formula":"C4H6O3","cmpd_type":"saturated mixed oxygenate","cmpd_smiles":"COC(=O)C(=O)C","cmpd_inchi":"InChI=1S/C4H6O3/c1-3(5)4(6)7-2/h1-2H3","cmpd_inchikey":"CWKLZLBVOJRSOM-UHFFFAOYSA-N","Cl_k298":5.72e-13,"Cl_uncert":0.2}
{"cmpd_name":"butanenitrile","cmpd_mwt":69.11,"cmpd_formula":"C4H7N","cmpd_type":"nitrile","cmpd_smiles":"CCCC#N","cmpd_inchi":"InChI=1S/C4H7N/c1-2-3-4-5/h2-3H2,1H3","cmpd_inchikey":"KVNRLNFWIYMESJ-UHFFFAOYSA-N","OH_k298":4.43e-13,"OH_uncert":0.25,"Cl_k298":2.13e-11,"Cl_uncert":0.25}
{"cmpd_name":"pentanenitrile","cmpd_mwt":83.13,"cmpd_formula":"C5H9N","cmpd_type":"nitrile","cmpd_smiles":"CCCCC#N","cmpd_inchi":"InChI=1S/C5H9N/c1-2-3-4-5-6/h2-4H2,1H3","cmpd_inchikey":"RFFFKMOABOFIDF-UHFFFAOYSA-N","OH_k298":1.48e-12,"OH_uncert":0.25,"Cl_k298":7.06e-11,"Cl_uncert":0.25}
{"cmpd_name":"2-methyl-2-propenyl acetate","cmpd_mwt":114.14,"cmpd_formula":"C6H10O2","cmpd_type":"unsaturated ester","cmpd_smiles":"CC(=O)OCC(=C)C","cmpd_inchi":"InChI=1S/C6H10O2/c1-5(2)4-8-6(3)7/h1,4H2,2-3H3","cmpd_inchikey":"IVKYUXHYUAMPMT-UHFFFAOYSA-N","OH_k298":7.19e-11,"OH_uncert":0.25,"O3_k298":2.76e-18,"O3_uncert":0.2,"NO3_k298":2.04e-14,"NO3_uncert":0.35,"Cl_k298":3.44e-10,"Cl_uncert":0.25}
{"cmpd_name":"3,3,3-trifluoro-1,1,2-trichloropropene","cmpd_mwt":199.39,"cmpd_formula":"C3F3Cl3","cmpd_type":"unsaturated halogen-containing hydrocarbon (multiple halogens)","cmpd_smiles":"ClC(=C(Cl)Cl)C(F)(F)F","cmpd_inchi":"InChI=1S/C3Cl3F3/c4-1(2(5)6)3(7,8)9","cmpd_inchikey":"QSSVZVNYQIGOJR-UHFFFAOYSA-N","OH_k298":9.32e-13,"OH_uncert":0.25}
{"cmpd_name":"1,1,1,4,4,4-hexafluoro-2,3-dichloro-2-butene (unspecified cis/trans)","cmpd_mwt":232.94,"cmpd_formula":"C4F6Cl2","cmpd_type":"unsaturated halogen-containing hydrocarbon (multiple halogens)","cmpd_smiles":"ClC(=C(C(F)(F)F)Cl)C(F)(F)F","cmpd_inchi":"InChI=1S/C4Cl2F6/c5-1(3(7,8)9)2(6)4(10,11)12","cmpd_inchikey":"XDIDQEGAKCWQQP-UHFFFAOYSA-N","OH_k298":2.14e-13,"OH_uncert":0.25}
{"cmpd_name":"4-hydroxybutanal","cmpd_mwt":88.11,"cmpd_formula":"C4H8O2","cmpd_type":"saturated mixed oxygenate","cmpd_smiles":"OCCCC=O","cmpd_inchi":"InChI=1S/C4H8O2/c5-3-1-2-4-6/h3,6H,1-2,4H2","cmpd_inchikey":"PIAOXUVIBAKVSP-UHFFFAOYSA-N","OH_k298":3e-11,"OH_uncert":0.3}
{"cmpd_name":"1,1,1,3,3,3-hexafluoro-2-ethoxypropane","cmpd_mwt":196.09,"cmpd_formula":"C5H6OF6","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"CCOC(C(F)(F)F)C(F)(F)F","cmpd_inchi":"InChI=1S/C5H6F6O/c1-2-12-3(4(6,7)8)5(9,10)11/h3H,2H2,1H3","cmpd_inchikey":"JYFWUMLHFWQKFF-UHFFFAOYSA-N","OH_k298":1.08e-12,"OH_uncert":0.25,"OH_A":1.86e-12,"OH_B":162,"OH_t_low":253,"OH_t_high":328}
{"cmpd_name":"1,1,1,3,3,3-hexafluoro-2-n-propoxypropane","cmpd_mwt":210.12,"cmpd_formula":"C6H8OF6","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"CCCOC(C(F)(F)F)C(F)(F)F","cmpd_inchi":"InChI=1S/C6H8F6O/c1-2-3-13-4(5(7,8)9)6(10,11)12/h4H,2-3H2,1H3","cmpd_inchikey":"QBQYFAFJEXKGLJ-UHFFFAOYSA-N","OH_k298":2.01e-12,"OH_uncert":0.25,"OH_A":3.11e-12,"OH_B":141,"OH_t_low":253,"OH_t_high":328}
{"cmpd_name":"thiophene","cmpd_mwt":84.14,"cmpd_formula":"C4H4S","cmpd_type":"sulfide","cmpd_smiles":"c1cccs1","cmpd_inchi":"InChI=1S/C4H4S/c1-2-4-5-3-1/h1-4H","cmpd_inchikey":"YTPLMLYBLZKORZ-UHFFFAOYSA-N","OH_k298":9.87e-12,"OH_uncert":0.15,"OH_A":2.81e-12,"OH_B":-374.93797,"OH_t_low":270,"OH_t_high":330,"NO3_k298":3.93e-14,"NO3_uncert":0.35,"NO3_A":3.93e-14,"NO3_B":0,"NO3_t_low":272,"NO3_t_high":296}
{"cmpd_name":"1,1,1,2,2,4,5,5,5-nonafluoro-4-(trifluoromethyl)-3-pentanone","cmpd_mwt":316.04,"cmpd_formula":"C6OF12","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"O=C(C(C(F)(F)F)(C(F)(F)F)F)C(C(F)(F)F)(F)F","cmpd_inchi":"InChI=1S/C6F12O/c7-2(4(10,11)12,5(13,14)15)1(19)3(8,9)6(16,17)18","cmpd_inchikey":"RMLFHPWPTXWZNJ-UHFFFAOYSA-N"}
{"cmpd_name":"C8F17CH2CH2OH","cmpd_mwt":428.14,"cmpd_formula":"C10H7OF15","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"OCCC(CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F","cmpd_inchi":"InChI=1S/C10H7F15O/c11-4(12,1-2-26)3-5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)25/h26H,1-3H2","cmpd_inchikey":"SLWBEAPUHPGZGR-UHFFFAOYSA-N"}
{"cmpd_name":"(E)-2-penten-1-ol","cmpd_mwt":86.13,"cmpd_formula":"C5H10O","cmpd_type":"unsaturated alcohol","cmpd_smiles":"CC/C=C/CO","cmpd_inchi":"InChI=1S/C5H10O/c1-2-3-4-5-6/h3-4,6H,2,5H2,1H3/b4-3+","cmpd_inchikey":"BTSIZIIPFNVMHF-ONEGZZNKSA-N","OH_k298":6.76e-11,"OH_uncert":0.15,"OH_A":6.8e-12,"OH_B":-680,"OH_t_low":243,"OH_t_high":374}
{"cmpd_name":"1-chloro-1-butene","cmpd_mwt":90.55,"cmpd_formula":"C4H7Cl","cmpd_type":"unsaturated halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"CCC=CCl","cmpd_inchi":"InChI=1S/C4H7Cl/c1-2-3-4-5/h3-4H,2H2,1H3","cmpd_inchikey":"DUDKKPVINWLFBI-UHFFFAOYSA-N","NO3_k298":1.2e-14,"NO3_uncert":0.3}
{"cmpd_name":"ethyl propyl ether","cmpd_mwt":88.15,"cmpd_formula":"C5H12O","cmpd_type":"ether","cmpd_smiles":"CCOCCC","cmpd_inchi":"InChI=1S/C5H12O/c1-3-5-6-4-2/h3-5H2,1-2H3","cmpd_inchikey":"NVJUHMXYKCUMQA-UHFFFAOYSA-N","OH_k298":1.12e-11,"OH_uncert":0.15}
{"cmpd_name":"(1E)-1-methoxy-2-methylpent-1-en-3-one","cmpd_mwt":128.17,"cmpd_formula":"C7H12O2","cmpd_type":"unsaturated non-aromatic oxygenate","cmpd_smiles":"CO/C=C(/C(=O)CC)\\C","cmpd_inchi":"InChI=1S/C7H12O2/c1-4-7(8)6(2)5-9-3/h5H,4H2,1-3H3/b6-5+","cmpd_inchikey":"AIFFWMXMBCHYFL-AATRIKPKSA-N","OH_k298":3.03e-10,"OH_uncert":0.15}
{"cmpd_name":"dodecamethyltetrasiloxane","cmpd_mwt":384.84,"cmpd_formula":"C12H36O4Si5","cmpd_type":"unclassified","cmpd_smiles":"C[Si](O[Si](O[Si](C)(C)C)(C)C)(O[Si](O[Si](C)(C)C)(C)C)C","cmpd_inchi":"InChI=1S/C12H36O4Si5/c1-17(2,3)13-19(7,8)15-21(11,12)16-20(9,10)14-18(4,5)6/h1-12H3","cmpd_inchikey":"FBZANXDWQAVSTQ-UHFFFAOYSA-N","OH_k298":3.49e-12,"OH_uncert":0.15,"Cl_k298":2.94e-10,"Cl_uncert":0.15}
{"cmpd_name":"trans-2-methyl-2-butenal","cmpd_mwt":84.12,"cmpd_formula":"C5H8O","cmpd_type":"unsaturated aldehyde","cmpd_smiles":"C/C=C(\\C=O)/C","cmpd_inchi":"InChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3/b5-3-","cmpd_inchikey":"ACWQBUSCFPJUPN-HYXAFXHYSA-N","Cl_k298":2.48e-10,"Cl_uncert":0.15}
{"cmpd_name":"methyl isocyanide","cmpd_mwt":41.05,"cmpd_formula":"C2H3N","cmpd_type":"unclassified","cmpd_smiles":"[C-]#[N+]C","cmpd_inchi":"InChI=1S/C2H3N/c1-3-2/h1H3","cmpd_inchikey":"ZRKSVHFXTRFQFL-UHFFFAOYSA-N","OH_k298":8e-11,"OH_uncert":0.15}
{"cmpd_name":"diazomethane","cmpd_mwt":42.04,"cmpd_formula":"CH2N2","cmpd_type":"unclassified","cmpd_smiles":"[N-]=[N+]=C","cmpd_inchi":"InChI=1S/CH2N2/c1-3-2/h1H2","cmpd_inchikey":"YXHKONLOYHBTNS-UHFFFAOYSA-N","OH_k298":1.65e-10,"OH_uncert":0.15}
{"cmpd_name":"methane sulphonamide","cmpd_mwt":95.12,"cmpd_formula":"CH5NO2S","cmpd_type":"unclassified","cmpd_smiles":"CS(=O)(=O)N","cmpd_inchi":"InChI=1S/CH5NO2S/c1-5(2,3)4/h1H3,(H2,2,3,4)","cmpd_inchikey":"HNQIVZYLYMDVSB-UHFFFAOYSA-N","OH_k298":1.41e-13,"OH_uncert":0.15}
{"cmpd_name":"Bromine","cmpd_mwt":159.81,"cmpd_formula":"Br2","cmpd_type":"unclassified","cmpd_smiles":"BrBr","cmpd_inchi":"InChI=1S/Br2/c1-2","cmpd_inchikey":"GDTBXPJZTBHREO-UHFFFAOYSA-N"}
{"cmpd_name":"4-methylcyclohexanol","cmpd_mwt":114.19,"cmpd_formula":"C7H14O","cmpd_type":"alcohol or glycol","cmpd_smiles":"CC1CCC(CC1)O","cmpd_inchi":"InChI=1S/C7H14O/c1-6-2-4-7(8)5-3-6/h6-8H,2-5H2,1H3","cmpd_inchikey":"MQWCXKGKQLNYQG-UHFFFAOYSA-N","OH_k298":1.79e-11,"OH_uncert":0.15,"NO3_k298":2.4e-15,"NO3_uncert":0.3,"Cl_k298":3.48e-10,"Cl_uncert":0.15}
{"cmpd_name":"dodecamethylcyclohexasiloxane","cmpd_mwt":444.92,"cmpd_formula":"C12H36O6Si6","cmpd_type":"unclassified","cmpd_smiles":"C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](O[Si](O1)(C)C)(C)C","cmpd_inchi":"InChI=1S/C12H36O6Si6/c1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19/h1-12H3","cmpd_inchikey":"IUMSDRXLFWAGNT-UHFFFAOYSA-N","OH_k298":2.33e-12}
{"cmpd_name":"1,1,2,2,3,3-hexafluorocyclopentane","cmpd_mwt":178.08,"cmpd_formula":"C5H4F6","cmpd_type":"haloalkane (multiple)","cmpd_smiles":"FC1(F)C(F)(F)CCC1(F)F","cmpd_inchi":"InChI=1S/C5H4F6/c6-3(7)1-2-4(8,9)5(3,10)11/h1-2H2","cmpd_inchikey":"MITPAYPSRYWXNR-UHFFFAOYSA-N","OH_k298":3.05e-14,"OH_uncert":0.15,"OH_A":9.41e-13,"OH_B":1022,"OH_t_low":253,"OH_t_high":328}
{"cmpd_name":"pentafluorophenol","cmpd_mwt":184.06,"cmpd_formula":"C6HOF5","cmpd_type":"aromatic halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"Fc1c(O)c(F)c(c(c1F)F)F","cmpd_inchi":"InChI=1S/C6HF5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H","cmpd_inchikey":"XBNGYFFABRKICK-UHFFFAOYSA-N","OH_k298":6.46e-12,"OH_uncert":0.15,"Cl_k298":2.65e-11,"Cl_uncert":0.15}
{"cmpd_name":"chlorocyclopropane","cmpd_mwt":76.52,"cmpd_formula":"C3H5Cl","cmpd_type":"unsaturated halogen-containing hydrocarbon (halogens separated)","cmpd_smiles":"ClC1CC1","cmpd_inchi":"InChI=1S/C3H5Cl/c4-3-1-2-3/h3H,1-2H2","cmpd_inchikey":"VEZNCHDBSQWUHQ-UHFFFAOYSA-N","Cl_k298":1.29e-12}
{"cmpd_name":"cyclopentadiene","cmpd_mwt":66.1,"cmpd_formula":"C5H6","cmpd_type":"cyclic di-/polyalkene","cmpd_smiles":"C1C=CC=C1","cmpd_inchi":"InChI=1S/C5H6/c1-2-4-5-3-1/h1-4H,5H2","cmpd_inchikey":"ZSWFCLXCOIISFI-UHFFFAOYSA-N"}
{"cmpd_name":"1-octen-3-one","cmpd_mwt":126.2,"cmpd_formula":"C8H14O","cmpd_type":"unsaturated ketone","cmpd_smiles":"CCCCCC(=O)C=C","cmpd_inchi":"InChI=1S/C8H14O/c1-3-5-6-7-8(9)4-2/h4H,2-3,5-7H2,1H3","cmpd_inchikey":"KLTVSWGXIAYTHO-UHFFFAOYSA-N","O3_k298":1.09e-17}
{"cmpd_name":"3-octen-2-one","cmpd_mwt":126.2,"cmpd_formula":"C8H14O","cmpd_type":"unsaturated ketone","cmpd_smiles":"CCCCC=CC(=O)C","cmpd_inchi":"InChI=1S/C8H14O/c1-3-4-5-6-7-8(2)9/h6-7H,3-5H2,1-2H3","cmpd_inchikey":"ZCFOBLITZWHNNC-UHFFFAOYSA-N","O3_k298":3.48e-17}
{"cmpd_name":"trimethylchlorosilane","cmpd_mwt":108.64,"cmpd_formula":"C3H9SiCl","cmpd_type":"unclassified","cmpd_smiles":"C[Si](Cl)(C)C","cmpd_inchi":"InChI=1S/C3H9ClSi/c1-5(2,3)4/h1-3H3","cmpd_inchikey":"IJOOHPMOJXWVHK-UHFFFAOYSA-N","OH_k298":2.51e-13,"OH_A":7.06e-12,"OH_B":992,"OH_t_low":295,"OH_t_high":375}
{"cmpd_name":"4-nitrooxy-2-butanone","cmpd_mwt":133.1,"cmpd_formula":"C4H7NO4","cmpd_type":"oxygenate nitrate","cmpd_smiles":"CC(=O)CCO[N+](=O)[O-]","cmpd_inchi":"InChI=1S/C4H7NO4/c1-4(6)2-3-9-5(7)8/h2-3H2,1H3","cmpd_inchikey":"SQFMCLNZTZWUJY-UHFFFAOYSA-N","OH_k298":2.85e-12}
{"cmpd_name":"5-nitrooxy-2-pentanone","cmpd_mwt":147.13,"cmpd_formula":"C5H9NO4","cmpd_type":"oxygenate nitrate","cmpd_smiles":"CC(=O)CCCO[N+](=O)[O-]","cmpd_inchi":"InChI=1S/C5H9NO4/c1-5(7)3-2-4-10-6(8)9/h2-4H2,1H3","cmpd_inchikey":"SSFGUYFXTYDCAK-UHFFFAOYSA-N","OH_k298":3.25e-12}
{"cmpd_name":"diethyl carbonate","cmpd_mwt":118.13,"cmpd_formula":"C5H10O3","cmpd_type":"ester","cmpd_smiles":"CCOC(=O)OCC","cmpd_inchi":"InChI=1S/C5H10O3/c1-3-7-5(6)8-4-2/h3-4H2,1-2H3","cmpd_inchikey":"OIFBSDVPJOWBCH-UHFFFAOYSA-N","Cl_k298":1.19e-11,"Cl_uncert":0.15}
{"cmpd_name":"1H-1,2,3-Triazole","cmpd_mwt":71.08,"cmpd_formula":"C2H5N3","cmpd_type":"amine","cmpd_smiles":"c1cnn[nH]1","cmpd_inchi":"InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5)","cmpd_inchikey":"QWENRTYMTSOGBR-UHFFFAOYSA-N","OH_k298":2.11e-11,"OH_uncert":0.15,"OH_A":3.08e-12,"OH_B":-573.9413,"OH_t_low":298,"OH_t_high":357}
{"cmpd_name":"pyrazole","cmpd_mwt":69.09,"cmpd_formula":"C3H5N2","cmpd_type":"amine","cmpd_smiles":"c1ccn[nH]1","cmpd_inchi":"InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)","cmpd_inchikey":"WTKZEGDFNFYCGP-UHFFFAOYSA-N","OH_k298":2.84e-11,"OH_A":9.58e-12,"OH_B":-323.75833,"OH_t_low":298,"OH_t_high":357}
{"cmpd_name":"2,2-dichloroethanol","cmpd_mwt":114.96,"cmpd_formula":"C2H4OCl2","cmpd_type":"saturated halogen-containing oxygenate (multiple halogens)","cmpd_smiles":"OCC(Cl)Cl","cmpd_inchi":"InChI=1S/C2H4Cl2O/c3-2(4)1-5/h2,5H,1H2","cmpd_inchikey":"IDJOCJAIQSKSOP-UHFFFAOYSA-N","OH_k298":5.3e-13,"OH_uncert":0.15,"Cl_k298":5.98e-12,"Cl_uncert":0.15}
{"cmpd_name":"5-methyl-2-hexanol","cmpd_mwt":116.2,"cmpd_formula":"C7H16O","cmpd_type":"alcohol or glycol","cmpd_smiles":"CC(CCC(O)C)C","cmpd_inchi":"InChI=1S/C7H16O/c1-6(2)4-5-7(3)8/h6-8H,4-5H2,1-3H3","cmpd_inchikey":"ZDVJGWXFXGJSIU-UHFFFAOYSA-N","Cl_k298":2.48e-10,"Cl_uncert":0.15}
{"cmpd_name":"2,2-dimethyl-3-hexanol","cmpd_mwt":130.23,"cmpd_formula":"C8H18O","cmpd_type":"alcohol or glycol","cmpd_smiles":"CCCC(C(C)(C)C)O","cmpd_inchi":"InChI=1S/C8H18O/c1-5-6-7(9)8(2,3)4/h7,9H,5-6H2,1-4H3","cmpd_inchikey":"PFHLGQKVKALLMD-UHFFFAOYSA-N","Cl_k298":2.55e-10,"Cl_uncert":0.15}
{"cmpd_name":"2,4,4-trimethyl-1-pentanol","cmpd_mwt":130.23,"cmpd_formula":"C8H18O","cmpd_type":"alcohol or glycol","cmpd_smiles":"OCC(CC(C)(C)C)C","cmpd_inchi":"InChI=1S/C8H18O/c1-7(6-9)5-8(2,3)4/h7,9H,5-6H2,1-4H3","cmpd_inchikey":"ZNRVRWHPZZOTIE-UHFFFAOYSA-N","Cl_k298":2.35e-10,"Cl_uncert":0.15}
{"cmpd_name":"2-methyl-1,3-dioxolane","cmpd_mwt":88.11,"cmpd_formula":"C4H8O2","cmpd_type":"ether","cmpd_smiles":"CC1OCCO1","cmpd_inchi":"InChI=1S/C4H8O2/c1-4-5-2-3-6-4/h4H,2-3H2,1H3","cmpd_inchikey":"HTWIZMNMTWYQRN-UHFFFAOYSA-N"}
{"cmpd_name":"ethoxyacetaldehyde","cmpd_mwt":88.11,"cmpd_formula":"C4H8O2","cmpd_type":"saturated mixed oxygenate","cmpd_smiles":"CCOCC=O","cmpd_inchi":"InChI=1S/C4H8O2/c1-2-6-4-3-5/h3H,2,4H2,1H3","cmpd_inchikey":"IAHZBRPNDIVNNR-UHFFFAOYSA-N"}
{"cmpd_name":"cyclobutanol","cmpd_mwt":72.11,"cmpd_formula":"C4H8O","cmpd_type":"ether","cmpd_smiles":"OC1CCC1","cmpd_inchi":"InChI=1S/C4H8O/c5-4-2-1-3-4/h4-5H,1-3H2","cmpd_inchikey":"KTHXBEHDVMTNOH-UHFFFAOYSA-N","OH_k298":7.66e-12,"OH_uncert":0.3}
{"cmpd_name":"diethyl pyrocarbonate","cmpd_mwt":162.14,"cmpd_formula":"C6H10O5","cmpd_type":"unsaturated ester","cmpd_smiles":"CCOC(=O)OC(=O)OCC","cmpd_inchi":"InChI=1S/C6H10O5/c1-3-9-5(7)11-6(8)10-4-2/h3-4H2,1-2H3","cmpd_inchikey":"FFYPMLJYZAEMQB-UHFFFAOYSA-N","OH_k298":1.11e-12,"OH_uncert":0.3,"Cl_k298":3.2e-12,"Cl_uncert":0.3}
{"cmpd_name":"3-nitrocatechol","cmpd_mwt":155.11,"cmpd_formula":"C6H5NO4","cmpd_type":"saturated halogen-containing oxidized nitrogen compound (multiple halogens)","cmpd_smiles":"[O-][N+](=O)c1cccc(c1O)O","cmpd_inchi":"InChI=1S/C6H5NO4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H","cmpd_inchikey":"YHKWFDPEASWKFQ-UHFFFAOYSA-N","OH_k298":3.46e-12,"OH_uncert":0.2}
{"cmpd_name":"4-nitrocatechol","cmpd_mwt":155.11,"cmpd_formula":"C6H5NO4","cmpd_type":"saturated halogen-containing oxidized nitrogen compound (multiple halogens)","cmpd_smiles":"[O-][N+](=O)c1ccc(c(c1)O)O","cmpd_inchi":"InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H","cmpd_inchikey":"XJNPNXSISMKQEX-UHFFFAOYSA-N","OH_k298":1.27e-12,"OH_uncert":0.2}
{"cmpd_name":"5-methyl-3-nitrocatechol","cmpd_mwt":169.13,"cmpd_formula":"C7H7NO4","cmpd_type":"saturated halogen-containing oxidized nitrogen compound (multiple halogens)","cmpd_smiles":"Cc1cc(O)c(c(c1)[N+](=O)[O-])O","cmpd_inchi":"InChI=1S/C7H7NO4/c1-4-2-5(8(11)12)7(10)6(9)3-4/h2-3,9-10H,1H3","cmpd_inchikey":"MQGZDMVKFBSAQP-UHFFFAOYSA-N","OH_k298":5.66e-12,"OH_uncert":0.2}
{"cmpd_name":"4-methyl-5-nitrocatechol","cmpd_mwt":169.13,"cmpd_formula":"C7H7NO4","cmpd_type":"saturated halogen-containing oxidized nitrogen compound (multiple halogens)","cmpd_smiles":"[O-][N+](=O)c1cc(O)c(cc1C)O","cmpd_inchi":"InChI=1S/C7H7NO4/c1-4-2-6(9)7(10)3-5(4)8(11)12/h2-3,9-10H,1H3","cmpd_inchikey":"WLLRAKCRHPMKNA-UHFFFAOYSA-N","OH_k298":9.28e-13,"OH_uncert":0.2}
{"cmpd_name":"n-methyl-1,3-propanediamine","cmpd_mwt":88.15,"cmpd_formula":"C4H12N2","cmpd_type":"aromatic halogen-containing oxidized nitrogen compound (multiple halogens)","cmpd_smiles":"CNCCCN","cmpd_inchi":"InChI=1S/C4H12N2/c1-6-4-2-3-5/h6H,2-5H2,1H3","cmpd_inchikey":"QHJABUZHRJTCAR-UHFFFAOYSA-N"}
{"cmpd_name":"n-heptylcyclohexane","cmpd_mwt":182.35,"cmpd_formula":"C13H26","cmpd_type":"cyclic alkane","cmpd_smiles":"CCCCCCCC1CCCCC1","cmpd_inchi":"InChI=1S/C13H26/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h13H,2-12H2,1H3","cmpd_inchikey":"MSTLSCNJAHAQNU-UHFFFAOYSA-N","Cl_k298":5.74e-10,"Cl_uncert":0.3}
{"cmpd_name":"n-octylcyclohexane","cmpd_mwt":196.37,"cmpd_formula":"C14H28","cmpd_type":"cyclic alkane","cmpd_smiles":"CCCCCCCCC1CCCCC1","cmpd_inchi":"InChI=1S/C14H28/c1-2-3-4-5-6-8-11-14-12-9-7-10-13-14/h14H,2-13H2,1H3","cmpd_inchikey":"FBXWCEKQCVOOLT-UHFFFAOYSA-N","Cl_k298":5.92e-10,"Cl_uncert":0.3}
{"cmpd_name":"cyclohexene oxide","cmpd_mwt":98.14,"cmpd_formula":"C6H10O","cmpd_type":"ether","cmpd_smiles":"C1CCC2C(C1)O2","cmpd_inchi":"InChI=1S/C6H10O/c1-2-4-6-5(3-1)7-6/h5-6H,1-4H2","cmpd_inchikey":"ZWAJLVLEBYIOTI-UHFFFAOYSA-N","OH_k298":6.21e-12,"OH_uncert":0.15,"OH_A":6.72e-14,"OH_B":-1349,"OH_n":3.4,"OH_t_low":251,"OH_t_high":373,"Cl_k298":2.28e-10,"Cl_uncert":0.15}
{"cmpd_name":"gamma-caprolactone","cmpd_mwt":114.14,"cmpd_formula":"C6H10O2","cmpd_type":"ether","cmpd_smiles":"CCC1CCC(=O)O1","cmpd_inchi":"InChI=1S/C6H10O2/c1-2-5-3-4-6(7)8-5/h5H,2-4H2,1H3","cmpd_inchikey":"JBFHTYHTHYHCDJ-UHFFFAOYSA-N","OH_k298":6.06e-12,"OH_uncert":0.4,"Cl_k298":1.29e-10,"Cl_uncert":0.2}
{"cmpd_name":"gamma-heptalactone","cmpd_mwt":128.17,"cmpd_formula":"C7H12O2","cmpd_type":"ether","cmpd_smiles":"CCCC1CCC(=O)O1","cmpd_inchi":"InChI=1S/C7H12O2/c1-2-3-6-4-5-7(8)9-6/h6H,2-5H2,1H3","cmpd_inchikey":"VLSVVMPLPMNWBH-UHFFFAOYSA-N","OH_k298":8.22e-12,"OH_uncert":0.4,"Cl_k298":1.69e-10,"Cl_uncert":0.2}
{"cmpd_name":"1,2-epoxyhexane","cmpd_mwt":100.16,"cmpd_formula":"C6H12O","cmpd_type":"ether","cmpd_smiles":"CCCCC1CO1","cmpd_inchi":"InChI=1S/C6H12O/c1-2-3-4-6-5-7-6/h6H,2-5H2,1H3","cmpd_inchikey":"WHNBDXQTMPYBAT-UHFFFAOYSA-N","OH_k298":5.76e-12,"OH_uncert":0.2,"Cl_k298":1.64e-10,"Cl_uncert":0.15}
{"cmpd_name":"trans-2,3-epoxybutane","cmpd_mwt":72.11,"cmpd_formula":"C4H8O","cmpd_type":"ether","cmpd_smiles":"C[C@H]1O[C@@H]1C","cmpd_inchi":"InChI=1S/C4H8O/c1-3-4(2)5-3/h3-4H,1-2H3/t3-,4-/m1/s1","cmpd_inchikey":"PQXKWPLDPFFDJP-QWWZWVQMSA-N","OH_k298":1.87e-12,"OH_uncert":0.2,"Cl_k298":6.69e-11,"Cl_uncert":0.15}
{"cmpd_name":"2-methyl-1-nitroprop-1-ene","cmpd_mwt":101.1,"cmpd_formula":"C4H7NO2","cmpd_type":"aromatic halogen-containing hydrocarbon (multiple halogens)","cmpd_smiles":"CC(=C[N+](=O)[O-])C","cmpd_inchi":"InChI=1S/C4H7NO2/c1-4(2)3-5(6)7/h3H,1-2H3","cmpd_inchikey":"VXMMUDFDTWWSQT-UHFFFAOYSA-N","O3_k298":3.5e-20,"O3_uncert":0.4}
{"cmpd_name":"4-methyl-4-nitro-1-pentene","cmpd_mwt":129.16,"cmpd_formula":"C6H11NO2","cmpd_type":"aromatic halogen-containing hydrocarbon (multiple halogens)","cmpd_smiles":"C=CCC([N+](=O)[O-])(C)C","cmpd_inchi":"InChI=1S/C6H11NO2/c1-4-5-6(2,3)7(8)9/h4H,1,5H2,2-3H3","cmpd_inchikey":"SFRYSSACJAJJJI-UHFFFAOYSA-N","O3_k298":6.8e-19,"O3_uncert":0.4}