-LogkOH Model Measured* and Predicted* data

Model * and Predicted* data Predicted - 1 Formaldehyde 00050-00-0 10.82 11.97 2 1.2-Propanediol 00057-55-6 10.92 11.59 3 Diethyl ether 00060-29-7 10.87 10.92 4 Monomethylhydrazine 00060-34-4 10.19 10.08 5 Aniline 00062-53-3 9.93 9.98 6 Ethanol 00064-17-5 11.52 11.35 7 Formic acid 00064-18-6 12.49 12.27 8 Acetic acid 00064-19-7 12.22 12.24 9 Methanol 00067-56-1 12.02 11.88 10 2-Propanol 00067-63-0 11.26 11.51 11 2-Propanone 00067-64-1 12.20 11.67 12 Trichloromethane 00067-66-3 13.00 13.55 13 1-Propanol 00071-23-8 11.27 11.34 14 1-Butanol 00071-36-3 11.08 11.16 15 1-Pentanol 00071-41-0 10.97 11.09 16 Benzene 00071-43-2 11.91 11.04 17 1.1.1-Trichloroethane 00071-55-6 13.80 13.06 19 Bromomethane 00074-83-9 13.46 13.26 20 Ethane 00074-84-0 12.59 11.42 21 Ethene 00074-85-1 11.11 10.83 22 Ethyne 00074-86-2 12.06 12 23 Chloromethane 00074-87-3 13.36 12.67 24 Methylamine 00074-89-5 10.66 10.26 25 Hydrogen cyanide 00074-90-8 13.52 13.34 26 Methanethiol 00074-93-1 10.47 10.93 27 1-Bromoethane 00074-96-4 12.46 12.65 28 Propane 00074-98-6 11.94 11.35 29 1-Propyne 00074-99-7 11.21 11.98 30 1-Chloroethane 00075-00-3 12.41 12 31 1-Chloroethene 00075-01-4 11.18 11.52 32 1-Fluoroethene 00075-02-5 11.25 11.64 33 Ethylamine 00075-04-7 10.56 10.23 34 Acetaldehyde 00075-07-0 10.82 11.58 35 Ethanethiol 00075-08-1 10.33 10.62 36 Dichloromethane 00075-09-2 12.84 13.19 37 Difluoromethane 00075-10-5 13.93 14.42 38 Dimethyl sulfide 00075-18-3 11.37 10.75 39 Cyclopropane 00075-19-4 11.21 11.72 40 Epoxyethane 00075-21-8 13.10 12.55 41 2-Methylpropane 00075-28-5 11.63 11.57 42 2-Chloropropane 00075-29-6 12.37 11.99 43 2-Propanethiol 00075-33-2 10.37 10.66 44 1.1-Dichloroethane 00075-34-3 12.59 12.66 45 1.1-Dichloroethene 00075-35-4 10.84 11.87 46 Acetyl chloride 00075-36-5 13.17 12.69 47 1.1-Difluoroethane 00075-37-6 13.43 13.61 48 1.1-Difluoroethene 00075-38-7 11.70 12.12 49 Dichlorofluoromethane 00075-43-4 13.54 13.71 50 Chlorodifluoromethane 00075-45-6 14.32 13.88 51 Trifluoromethane 00075-46-7 15.70 15.62 52 Trimethyl-amine 00075-50-3 10.22 9.93 53 1.2-Epoxypropane 00075-56-9 12.31 11.95 54 2-Methyl-2-propanol 00075-65-0 11.97 11.68 55 2-Methyl-2-propanethiol 00075-66-1 10.47 10.59 56 1-Chloro-1.1-Difluoroethane 00075-68-3 14.33 13.16 57 2.2-Dimethylbutane 00075-83-2 11.58 11.29 59 1-Chloro-2.2.2-Trifluoroethane 00075-88-7 13.98 13.07 60 t-butyl hydroperoxide 00075-91-2 11.52 11.58 61 3.3-Dimethyl-2-butanone 00075-97-8 11.92 10.93 63 2.2-Dimethoxypropane 00077-76-9 11.41 11.17 64 Triethyl phosphate 00078-40-0 10.26 10.93 65 2-Methylbutane 00078-78-4 11.41 11.41 66 2-Methyl-1.3-butadiene 00078-79-5 10.00 10.57 67 2-Methyl-1-propanal 00078-84-2 10.54 11.24 68 Methacrolein 00078-85-3 10.53 11.05 69 1.2-Dichloropropane 00078-87-5 12.36 12.61 70 2-Butanone 00078-93-3 11.94 11.24

Model * and Predicted* data 71 Methyl vinyl ketone 00078-94-4 10.71 11.25 72 Methylglyoxal 00078-98-8 10.76 11.62 73 1.1.2-Trichloroethane 00079-00-5 12.50 12.94 74 1.1.2-Trichloroethene 00079-01-6 11.63 11.85 75 Propionic acid 00079-09-4 11.80 11.79 76 Methyl acetate 00079-20-9 12.77 11.74 77 Nitroethane 00079-24-3 12.82 12.72 78 2.3-Dimethylbutane 00079-29-8 11.21 11.24 79 Isobutyric acid 00079-31-2 11.70 11.69 80 1.1.2.2-Tetracloroethane 00079-34-5 12.60 13.07 81 Camphene 00079-92-5 10.27 10.42 82 a - Pinene 00080-56-8 10.26 10.03 83 Acenaphthene 00083-32-9 9.99 10.46 84 Phenanthrene 00085-01-8 10.47 10.58 85 1-Nitronaphthalene 00086-57-7 11.27 11.1 86 Fluorene 00086-73-7 10.89 10.71 88 o-nitrotoluene 00088-72-2 12.15 11.62 89 o-nitrophenol 00088-75-5 12.05 11.64 90 1-Methylnaphthalene 00090-12-0 10.28 10.61 91 Naphthalene 00091-20-3 10.67 10.58 92 2-Methylnaphthalene 00091-57-6 10.28 10.65 93 Biphenyl 00092-52-4 11.08 10.79 94 1.2-Dimethylbenzene 00095-47-6 10.91 10.67 95 o-cresol 00095-48-7 10.37 10.71 96 o-dichlorobenzene 00095-50-1 12.38 11.69 97 1.2.4-Trimethylbenzene 00095-63-6 10.49 10.47 98 3.4-Dimethilphenol 00095-65-8 10.09 10.45 99 Toluene-2.4-diamine 00095-80-7 9.72 9.58 100 2.5-Dimethylphenol 00095-87-4 10.10 10.48 101 3-Methylpentane 00096-14-0 11.25 11.28 102 1.2.3-Trichloropropane 00096-18-4 12.37 12.88 103 3-Pentanone 00096-22-0 11.68 10.94 104 Cyclopentanol 00096-41-3 10.97 11.36 105 t-butylbenzene 00098-06-6 11.34 10.66 106 Benzotrifluoride 00098-08-8 12.34 12.2 107 4-Chlorobenzotrifluoride 00098-56-6 12.62 12.19 108 Isopropylbenzene 00098-82-8 11.23 10.76 109 a-methylstyrene 00098-83-9 10.23 10.39 110 Acetophenone 00098-86-2 11.56 11.12 111 Nitrobenzene 00098-95-3 12.80 11.83 112 m-nitrotoluene 00099-08-1 12.02 11.57 113 p-menthane 00099-82-1 11.18 11.07 114 a - Phellandrene 00099-83-2 9.50 10.1 115 g - Terpinene 00099-85-4 9.75 9.6 116 a - Terpinene 00099-86-5 9.44 9.95 117 1.4-Methylisopropylbenzene 00099-87-6 10.82 10.53 118 Diethylaminoethanol 00100-37-8 10.10 9.97 119 Ethylbenzene 00100-41-4 11.10 10.87 120 Phenylethene 00100-42-5 10.24 10.69 121 Benzyl chloride 00100-44-7 11.55 11.56 122 Benzonitrile 00100-47-0 12.48 11.5 123 Benzyl alcohol 00100-51-6 10.64 11.2 124 Benzaldehyde 00100-52-7 10.93 11.13 125 Methoxybenzene 00100-66-3 10.71 10.82 127 Propylbenzene 00103-65-1 11.22 10.7 128 Ethyl propionate 00105-37-3 11.77 11.51 129 2-Butylacetate 00105-46-4 11.27 11.27 130 Ethyl butyrate 00105-54-4 11.31 11.28 131 Propyl butyrate 00105-66-8 11.13 11.18 132 2.4-Dimethylphenol 00105-67-9 10.15 10.46 133 Propil propionate 00106-36-5 11.40 11.26 134 1.4-Dimethylbenzene 00106-42-3 10.89 10.61 135 p-cresol 00106-44-5 10.32 10.65 136 p-dichlorobenzene 00106-46-7 12.49 11.61 137 p-chloroaniline 00106-47-8 10.08 10.47 138 1.2-Epoxybutane 00106-88-7 11.68 11.71 139 1-Chloro-2.3-epoxypropane 00106-89-8 12.36 12.21

Model * and Predicted* data 140 1.2-Dibromoethane 00106-93-4 12.60 13.24 141 n-butane 00106-97-8 11.60 11.19 142 1-Butene 00106-98-9 10.50 10.54 143 1.3-Butadiene 00106-99-0 10.17 10.65 144 1-Butyne 00107-00-6 11.09 11.54 145 Acrolein 00107-02-8 10.72 11.3 146 Propanethiol 00107-03-9 10.34 10.53 147 3-Chloro-1-propene 00107-05-1 10.77 11.71 148 1.2-Dichloroethane 00107-06-2 12.66 12.62 149 2-Chloroethanol 00107-07-3 11.85 12.18 150 Propionitrile 00107-12-0 12.71 12.51 151 Acrylonitrile 00107-13-1 11.32 11.8 152 1.2-Ethanediol 00107-21-1 11.11 11.7 153 Glyoxal 00107-22-2 10.85 11.54 154 Methoxyethene 00107-25-5 10.47 10.56 155 Methyl formate 00107-31-3 12.64 12.09 156 2-Methylpentane 00107-83-5 11.25 11.22 157 2-Pentanone 00107-87-9 11.29 11.06 158 Butyric acid 00107-92-6 11.62 11.58 159 2-(Dimethyl-amino)-ethanol 00108-01-0 10.33 10.12 160 1-Nitropropane 00108-03-2 12.47 12.42 161 2.4-Dimethylpentane 00108-08-7 11.29 11.16 162 4-Methyl-2-pentanone 00108-10-1 10.84 10.97 163 4-Methyl-2-pentanol 00108-11-2 12.15 11.1 164 Isopropyl acetate 00108-21-4 11.51 11.37 165 1.3-Dimethylbenzene 00108-38-3 10.64 10.71 166 m-cresol 00108-39-4 10.17 10.76 167 1.3.5-Trimethylbenzene 00108-67-8 10.24 10.6 168 3.5-Dimethylphenol 00108-68-9 9.95 10.58 169 2.6-Dimethil-4-heptanone 00108-83-8 10.56 10.77 170 Bromobenzene 00108-86-1 12.15 11.86 171 Methylcyclohexane 00108-87-2 10.98 11.33 172 Methylbenzene 00108-88-3 11.21 10.92 173 Chlorobenzene 00108-90-7 12.17 11.4 174 Cycloexanone 00108-94-1 11.19 11.02 175 Phenol 00108-95-2 10.59 10.8 176 Thiophenol 00108-98-5 10.95 10.62 177 1-Propylacetate 00109-60-4 11.46 11.41 178 n-pentane 00109-66-0 11.39 11.14 179 1-Pentene 00109-67-1 10.50 10.46 180 Butanethiol 00109-79-5 10.36 10.43 181 2-Methoxyethanol 00109-86-4 10.90 11.4 182 Ethyl formate 00109-94-4 11.99 11.62 183 Ethyl nitrite 00109-95-5 11.75 11.38 184 Pyrrole 00109-97-7 10.00 10.45 185 Tetrahydrofuran 00109-99-9 10.79 11.14 186 Furan 00110-00-9 10.39 11.04 187 Tetrahydrothiophene 00110-01-0 10.70 10.44 188 Thiophene 00110-02-1 11.02 11.28 189 2.5-Hexanedione 00110-13-4 11.15 10.95 190 Isobutyl acetate 00110-19-0 11.27 11.39 191 2-Heptanone 00110-43-0 11.06 10.85 192 n-hexane 00110-54-3 11.26 11.12 193 1-Pentanal 00110-62-3 10.56 10.93 194 Propyl formate 00110-74-7 11.62 11.53 195 2-Ethoxyethanol 00110-80-5 10.92 11.09 196 Cyclohexane 00110-82-7 11.13 11.28 197 Cyclohexene 00110-83-8 10.17 10.26 198 Pyridine 00110-86-1 12.31 11.34 199 1.3.5-Trioxane 00110-88-3 11.17 11.89 200 2-Octanone 00111-13-7 10.96 10.8 201 2-Ethoxyethylen acetate 00111-15-9 10.89 10.93 202 1-Hexanol 00111-27-3 10.91 11.04 203 Pentane-1.5-dial 00111-30-8 10.60 10.93 204 3-Ethoxy-1-propanol 00111-35-3 10.66 11.01 205 Dipropyl ether 00111-43-3 10.77 10.8 206 2-Hydroxyethyl ether 00111-46-6 10.52 11.4

Model * and Predicted* data 207 Dipropyl sulfide 00111-47-7 10.70 10.08 208 n-octane 00111-65-9 11.05 11.13 210 1-Heptanol 00111-70-6 10.87 11.02 211 2-Butoxyethanol 00111-76-2 10.85 11.09 212 n-nonane 00111-84-2 11.98 11.13 213 2-Methoxyethyl ether 00111-96-6 10.76 11.06 214 2-Ethoxyethyl ether 00112-36-7 10.57 10.92 215 n-dodecane 00112-40-3 10.86 11.11 216 1-Propene 00115-07-1 10.56 10.65 217 Dimethyl ether 00115-10-6 11.46 11.58 218 2-Methyl-1-propene 00115-11-7 10.26 10.27 219 Hydroxyacetone 00116-09-6 11.52 11.65 222 Tetralin 00119-64-2 10.46 10.62 223 Anthracene 00120-12-7 10.10 10.28 224 1,2,4-Trichlorobenzene 00120-82-1 12.27 11.84 225 2.4-Dichlorophenol 00120-83-2 11.97 11.38 226 Cyclopentanone 00120-92-3 11.53 11.23 227 Bicyclo(2.2.1)-2.5-heptadiene 00121-46-0 9.92 10.35 228 N,N-Dimetyl-aniline 00121-69-7 9.83 10.54 229 Myrcene 00123-35-3 9.67 9.53 230 Propionaldehyde 00123-38-6 10.71 11.29 231 2.4-Pentenedione 00123-54-6 11.94 11.28 232 Butanal 00123-72-8 10.60 11.11 233 Crotonaldehyde 00123-73-9 10.44 11 234 Butyl acetate 00123-86-4 11.37 11.24 235 1.4-Dioxane 00123-91-1 10.96 11.36 236 n-decane 00124-18-5 11.95 11.12 237 Dimethyl-amine 00124-40-3 10.18 10.17 238 2-Amino-2-methyl-1-propanol 00124-68-5 10.55 10.5 239 2.2-Diethoxypropane 00126-84-1 10.93 10.84 240 1.1.2.2-Tetrachloroethene 00127-18-4 12.77 11.85 241 b - Pinene 00127-91-3 10.10 10.27 242 1.4-Naphthoquinone 00130-15-4 11.51 11.63 243 d - Limonene 00138-86-3 9.77 9.77 244 Glycolaldehyde 00141-46-8 11.00 11.61 245 Ethyl acetate 00141-78-6 11.77 11.53 246 1.3-Dichloropropane 00142-28-9 12.22 12.45 247 Cyclopentene 00142-29-0 10.17 10.35 248 Tetrahydropyran 00142-68-7 10.86 11.16 249 n-heptane 00142-82-5 11.14 11.13 250 Dibutyl ether 00142-96-1 10.56 10.77 251 Aziridine 00151-56-4 11.21 10.88 252 O.O.O-Trimethyl-phophorothioate 00152-18-1 10.16 10.58 253 O.O.S-Trimethyl-phophorothioate 00152-20-5 11.03 10.71 254 cis-1.2-dichloroethene 00156-59-2 11.62 11.72 255 trans-1.2-dichloroethene 00156-60-5 11.74 11.7 256 Acenaphthylene 00208-96-8 9.96 10.82 257 2.3-Benzofuran 00271-89-6 10.43 10.53 259 Bicyclo(2.2.1)heptane 00279-23-2 11.26 11.36 260 Bicyclo(2.2.2)octane 00280-33-1 10.83 11.25 261 Tricyclo(3.3.1.1)decane 00281-23-2 10.64 11.24 262 Cyclobutane 00287-23-0 11.92 11.2 263 Cyclopentane 00287-92-3 11.28 11.21 264 Imidazole 00288-32-4 10.44 10.93 265 Oxazole 00288-42-6 11.01 10.98 266 Thiazole 00288-47-1 11.85 11.67 267 1.3.5-Triazine 00290-87-9 12.84 11.93 268 Cycloheptane 00291-64-5 10.93 11 269 Cyclooctane 00292-64-8 10.86 11.01 270 Hydrazine 00302-01-2 10.19 10.69 271 1.1-Dichloro-2.2.2-Trifluoroethane 00306-83-2 13.44 13.22 272 Diethyl sulfide 00352-93-2 10.84 10.22 273 1-Fluoroethane 00353-36-6 12.63 12.63 274 1.1.1.2.2-Pentafluoroethane 00354-33-6 14.60 14.51 276 1.1.2.2-Tetrafluoroethane 00359-35-3 14.28 13.93 277 Hexafluorobenzene 00392-56-3 12.79 12.37 278 1.1.1-Trifluoroethane 00420-46-2 14.77 14.86

Model * and Predicted* data 279 1.1.2-Trifluoroethane 00430-66-0 13.74 13.81 281 Methyl trifluoroacetate 00431-47-0 13.28 12.95 282 1.3-Butadiyne 00460-12-8 10.80 11.67 283 Cyanogen 00460-19-5 13.71 13.84 284 Fluorobenzene 00462-06-6 12.27 11.41 285 Diethoxymethane 00462-95-3 10.77 10.93 286 Propadiene 00463-49-0 11.01 10.64 287 Ketene 00463-51-4 10.76 10.82 288 2.2-Dimethylpropane 00463-82-1 12.06 11.88 289 2.2.3-Trimethylbutane 00464-06-2 11.28 11.19 292 cis-bicyclo(4.4.0)-decane 00493-01-6 10.70 9.79 293 trans-bicyclo(4.4.0)-decane 00493-02-7 10.69 10.89 294 1.4-Benzodioxan 00493-09-4 10.60 10.68 295 Indane 00496-11-7 11.04 10.73 296 2.3-Dihydrobenzofuran 00496-16-2 10.44 10.68 297 Bicyclo(2.2.1)-2-heptene 00498-66-8 10.31 10.52 298 2-Butyne 00503-17-3 10.53 11.31 299 1.3 Dioxane 00505-22-6 11.04 11.55 300 Trimethyl phosphate 00512-56-1 11.13 11.18 301 2-Methyl-2-butene 00513-35-9 10.06 9.99 302 2-Methyl-1-propanethiol 00513-44-0 10.38 10.53 303 2-Butanethiol 00513-53-1 10.40 10.46 304 2.3-Dimethyl-1.3-butadiene 00513-81-5 9.91 10.39 305 1.2.3-Trimethylbenzene 00526-73-8 10.49 10.6 306 2.3-Dimethyl phenol 00526-75-0 10.10 10.54 307 1-Chloropropane 00540-54-5 12.10 11.86 308 2-Methyl-2-propyl nitrite 00540-80-7 11.85 11.16 309 2.2.4-Trimethylpentane 00540-84-1 11.44 11.21 310 3-Methyl-1-butanethiol 00541-31-1 10.28 10.43 311 m-dichlorobenzene 00541-73-1 12.14 11.73 312 2-Methyl-1-propyl nitrite 00542-56-3 11.27 11.2 313 2-Butyl nitrate 00543-29-3 12.17 12.36 314 Propyl nitite 00543-67-9 11.62 11.27 315 Butyl nitrite 00544-16-1 11.28 11.05 316 1.3.5-Cycloheptatriene 00544-25-2 10.01 10.55 317 Methyl propionate 00554-12-1 12.57 11.56 319 b - Phellandrene 00555-10-2 9.78 10.25 320 1.1-Dibromoethane 00557-91-5 12.60 12.87 321 3.3-Dimethyl-1-butene 00558-37-2 10.55 10.47 322 3-Methyl-1-butene 00563-45-1 10.49 10.62 323 2-Methyl-1-butene 00563-46-2 10.22 10.2 325 2.3-Dimethyl-2-butene 00563-79-1 9.96 9.75 326 2-Methyl-3-pentanone 00565-69-5 10.83 10.89 327 2.3.4-Trimethylpentane 00565-75-3 11.16 11.23 328 2.4-Dimethyl-3-pentanone 00565-80-0 11.27 10.92 329 1.4-Dimethylnaphthalene 00571-58-4 11.24 10.39 330 2.3-Dichlorophenol 00576-24-9 11.78 11.48 331 2.6-Dimethylphenol 00576-26-1 10.18 10.53 332 2.3-Dimethylnaphthalene 00581-40-8 10.11 10.45 333 2-Nitronaphthalene 00581-89-5 11.25 11.12 334 3-Pentanol 00584-02-1 10.91 11.13 335 Terpinolene 00586-62-9 9.65 9.64 336 3-Hexanone 00589-38-8 11.16 10.84 337 cis-2-butene 00590-18-1 10.26 10.2 338 1.2-Butadiene 00590-19-2 10.58 10.37 339 3-Methyl-1-butanal 00590-86-3 10.54 11.06 341 1-Methylcyclohexene 00591-49-1 10.03 10.01 342 Iodobenzene 00591-50-4 12.03 11.46 343 2-Hexanone 00591-78-6 11.04 10.94 344 1.4-Pentadiene 00591-93-5 10.27 10.24 345 1.2-Pentadiene 00591-95-7 10.45 10.23 346 1-Hexene 00592-41-6 10.43 10.39 347 1.5-Hexadiene 00592-42-7 10.21 10.28 348 trans-1.3-hexadiene 00592-48-3 9.95 9.75 349 1.3-Cyclohexadiene 00592-57-4 9.79 10.44 350 1-Heptene 00592-76-7 10.39 10.34 352 Butyl formate 00592-84-7 11.51 11.33

Model * and Predicted* data 353 Oxepane 00592-90-5 10.81 10.95 354 Fluoromethane 00593-53-3 13.80 13.91 355 1-Bromoethene 00593-60-2 11.17 12.13 356 Chlorofluoromethane 00593-70-4 13.38 13.36 357 2.2-Dichloropropane 00594-20-7 13.10 12.52 359 2.2.3.3-Tetramethylbutane 00594-82-1 11.98 11.23 360 3-Methyl-1.2-butadiene 00598-25-4 10.24 10.01 361 Dimethylketene 00598-26-5 9.97 10.13 362 Methyl nitrate 00598-58-3 13.47 13.2 363 3-Methyl-2-butanol 00598-75-4 10.92 11.34 364 1.2-Ethylmethylbenzene 00611-14-3 10.92 10.67 366 1.3-Ethylmethylbenzene 00620-14-4 10.77 10.69 367 N.N'-Diphenyl-methylenediamine 00622-14-0 10.52 10.2 368 1.4-Ethylmethylbenzene 00622-96-8 10.95 10.62 369 Methyl butyrate 00623-42-7 11.52 11.41 370 trans-2-butene 00624-64-6 10.22 10.19 371 1.2-Difluoroethane 00624-72-6 12.95 13.39 372 Ethyl methyl sulfide 00624-89-5 11.07 10.37 374 Dimethyl disulfide 00624-92-0 9.70 10.54 375 2-Methyl-2-pentene 00625-27-4 10.04 9.91 376 Ethyl nitrate 00625-58-1 12.31 12.6 377 2-Hexanol 00626-93-7 10.92 11.16 378 1-Nitrobutane 00627-05-4 11.81 12.23 379 n-propyl nitrate 00627-13-4 12.14 12.36 380 1-Pentyne 00627-19-0 10.95 11.48 381 cis-2-pentene 00627-20-3 10.18 10.19 382 2.5-Dimethyl-1.5-hexadiene 00627-58-7 9.92 9.92 383 1-Nitropentane 00628-05-7 11.48 12.05 384 Methyl-butyl-ether 00628-28-4 10.79 10.96 385 1.4-Cyclohexadiene 00628-41-1 10.00 9.91 386 Diisobutyl ether 00628-55-7 10.59 10.78 387 Ethyl butyl ether 00628-81-9 10.64 10.85 388 Cycloheptene 00628-92-2 10.13 10.21 389 n-tridecane 00629-50-5 11.81 11.11 390 2.2-Dimethyl-1-propanal 00630-19-3 10.65 11.1 391 Ethyl-ter- butyl ether 00637-92-3 11.09 10.81 392 trans-2-pentene 00646-04-8 10.17 10.19 393 trans-4-methyl-2-pentene 00674-76-0 10.22 10.23 394 trans-4.4-dimethyl-2-pentene 00690-08-4 10.26 10.17 396 1-Hexyne 00693-02-7 10.90 11.26 397 2-Decanone 00693-54-9 10.88 10.71 398 Dipentyl ether 00693-65-2 10.46 10.7 400 Bicyclo(3.3.0)octane 00694-72-4 10.96 11.28 402 2-Methyl-1-pentene 00763-29-1 10.20 10.1 403 2-methyl-1.4.-pentadiene 00763-30-4 10.10 10.02 404 2.5-Dimethyl-2.4-hexadiene 00764-13-6 9.68 9.87 405 1.1.1.2-Tetrafluoroethane 00811-97-2 14.05 14.6 406 trans-3-hexene-2.5-dione 00820-69-9 10.27 10.9 407 trans-1.3.5-hexatriene 00821-07-8 9.95 9.53 408 2-Nonanone 00821-55-6 10.91 10.75 410 trans-b-methylstyrene 00873-66-5 10.23 10.64 413 sec-butyl nitrite 00924-43-6 11.22 11.08 414 2.2-Dimethylpropyl nitrate 00926-42-1 12.07 12.09 415 4-Methyl-1.3-pentadiene 00926-56-7 9.88 10.26 416 n-butyl nitrate 00928-45-0 11.85 12.11 417 3-Methylfuran 00930-27-8 10.03 10.85 419 Bicyclo(2.2.2)-2-octene 00931-64-6 10.39 10.49 421 Methyl-ter-amyl-ether 00994-05-8 11.10 10.94 422 2.3.5-Trimethylhexane 01069-53-0 11.10 11.13 424 n-undecane 01120-21-4 11.88 11.11 425 4-Methyl-1.3-dioxane 01120-97-4 10.95 11.41 426 Cyclobutanone 01191-95-3 12.06 11.38 427 cis-1.3-pentadiene 01574-41-0 10.00 9.92 430 ter-butyl methyl ether 01634-04-4 11.55 10.99 431 1.2-Dichloro-1.1-Difluoroethane 01649-08-7 13.72 13.12 434 2-Propyl nitrate 01712-64-7 12.74 12.64 435 1.4-Dichloronaphthalene 01825-31-6 11.24 11.15

Model * and Predicted* data 436 2-(Chlorometil)-3-chloro-1-propene 01871-57-4 10.47 10.95 437 2-Methyl-1-butanethiol 01878-18-8 10.27 10.4 438 trans-1.3-pentadiene 02004-70-8 10.00 9.91 439 o-chlorobiphenyl 02051-60-7 11.55 11.12 440 m-chlorobiphenyl 02051-61-8 11.28 11.13 441 p-chlorobiphenyl 02051-62-9 11.41 11.03 442 Cyclohexyl nitrate 02108-66-9 11.48 12.03 443 4-Methyloctane 02216-34-4 11.01 11.1 445 Dihydromyrcene 02436-90-0 10.22 9.7 446 3-Methoxy-1-butanol 02517-43-3 10.63 11.15 448 cis-1.3.5-hexatriene 02612-46-6 9.96 9.46 449 1-Chloro-1.2.2.2-Tetrafluoroethane 02837-89-0 13.91 13.3 450 O.O.S-Trimethyl-phophorodithioate 02953-29-9 10.25 10.71 451 Methyl hydroperoxide 03031-73-0 11.41 12.11 452 1.1.3-Trimethylcyclohexane 03073-66-3 11.06 11.2 453 2-Methyloctane 03221-61-2 11.00 11.14 454 trans-bicyclo(4.3.0)-nonane 03296-50-2 10.75 11.03 455 cis - Ocimene 03338-55-4 9.98 9.29 457 Isopropil-ciclopropane 03638-35-5 11.55 11.25 458 Diethyl-hydroxylamine 03710-84-7 10.00 10.35 459 trans - Ocimene 03779-61-1 9.60 9.38 460 2-Methyl-1.5-hexadiene 04049-81-4 10.02 10.14 461 1.3-Cycloheptadiene 04054-38-0 9.86 10.51 462 Dimethyl-nitramine 04164-28-7 11.42 11.73 463 3-Methyl-1.3-pentadiene 04549-74-0 9.87 10.3 464 cis-bicyclo(4.3.0)-nonane 04551-51-3 10.76 11.09 466 trans-trans-2.4-hexadiene 05194-51-4 9.87 9.63 467 Methoxyacetone 05878-19-3 11.17 11.36 469 Tricyclo(5.2.1.0)decane 06004-38-2 10.95 11.36 470 Methylketene 06004-44-0 10.16 10.43 471 2-Pentanol 06032-29-7 10.93 11.23 475 trans-1.4-hexadiene 07319-00-8 10.04 10 479 1.2-Dimethoxypropane 07778-85-0 10.84 11.07 480 cis-1.3 Dichloropropene 10061-01-5 11.08 11.92 481 trans-1.3-dichloropropene 10061-02-6 10.84 11.92 482 2.3-Dimethyl-2-pentene 10574-37-5 10.01 9.73 484 D3 - Carene 13466-78-9 10.06 10.02 485 Ocimene 13877-91-3 9.60 9.3 486 1.1.3-Trimethoxypropane 14315-97-0 10.72 11 487 trans-2-heptene 14686-13-6 10.17 10.07 488 trans-4-octene 14850-23-8 10.16 10.07 489 cis-3-hexene-2.5-dione 17559-81-8 10.20 10.65 490 Ethylketene 20334-52-5 9.93 10.15 491 2-Pentyl nitrate 21981-48-6 11.73 12.11 492 2-Hexyl nitrate 21981-49-7 11.50 11.84 493 O.S.S-Trimethyl-phophorodithioate 22608-53-3 11.02 10.85 494 1.1-Dimethoxyethane 25154-53-4 11.05 11.21 495 Dimethylstyrene 27496-76-0 10.48 10.37 496 N-Nitroso-dimethylamine 39885-14-8 11.60 10.86 497 3-Pentyl nitrate 82944-59-0 11.95 12.02 498 3-Hexyl nitrate 82944-60-3 11.57 11.89 499 3-Heptyl nitrate 82944-61-4 11.43 11.83 500 3-octyl nitrate 82944-62-4 11.41 11.71 502 3.7-Dimethyl-1.6-octadiene 9.74 9.7 503 Propylpentafluorobenzene 11.52 11.69 504 3-Methyl-2-butyl nitrate 11.76 12.13 505 2-Methyl-2-pentyl nitrate 11.77 11.9 506 3-methyl-2-pentyl nitrate 11.52 11.97 * data: Atkinson, R. 1989, J. Phys.Chem.Ref.Data,Monograph 1, 1-246 * Predicted data: Our Model