Supplementary Material – Part I
All the datasets are taken from the literature. However, they have somewhat been reduced in size from the study originally published by removing some compounds. The following information gives lists of the compounds and property/ activity used in the prediction models. Furthermore, the average predicted value of each compound and energy evaluation method is given, together with its standard error, both calculated on the basis of the validation using the 1000 bootstrap drawings. The “#” column is the number of times the compound has been in the validation set, and thus the number of predictions the mean and the standard error is based upon.
Toxicological compounds
These data are all taken from He and Jurs’[21] article.The number of compounds has been reduced from the original 322 to 290 as we had computational difficulties with some of the compounds in one or several of the energy evaluation methods, and some other compounds behaved as outliers in one or several of the PLS-models. The property used in the prediction is the acute aquatic toxicity in fathead minnow.
Table A1: Compound names and their acute aquatic toxicity in fathead minnow [21].
Name / Exp / # / B3LYP / HF / PM3 / AM1 / MM3* / MMFF94s6-31G(d,p) / 6-31G / STO-3G / 6-31G(d,p) / 6-31G / STO-3G / ε = 1 / ε = 80
1,1,1-trichloro-2-methyl-2-propanol / 3.12 / 363 / 3.75 (0.02) / 3.41 (0.01) / 3.04 (0.02) / 3.67 (0.02) / 3.64 (0.02) / 3.15 (0.02) / 2.95 (0.01) / 3.10 (0.02) / 3.04 (0.02) / 3.18 (0.02) / 3.01 (0.02)
1,1,1-trichloroethane / 3.4 / 342 / 2.77 (0.01) / 2.76 (0.01) / 2.96 (0.02) / 2.60 (0.01) / 2.87 (0.02) / 3.13 (0.02) / 3.19 (0.01) / 3.16 (0.02) / 3.00 (0.02) / 2.97 (0.02) / 2.75 (0.02)
1,1,2,2-tetrachloroethane / 3.92 / 354 / 4.16 (0.01) / 4.42 (0.01) / 4.27 (0.01) / 4.08 (0.02) / 4.32 (0.01) / 4.23 (0.01) / 4.06 (0.01) / 4.54 (0.02) / 4.06 (0.01) / 4.04 (0.01) / 3.67 (0.02)
1,1,2-trichloroethane / 3.21 / 375 / 3.63 (0.01) / 3.60 (0.01) / 3.54 (0.01) / 3.53 (0.01) / 3.49 (0.01) / 3.81 (0.01) / 3.27 (0.01) / 3.46 (0.01) / 3.65 (0.01) / 3.63 (0.01) / 3.59 (0.01)
1,1-dichloroethylene / 2.84 / 384 / 2.24 (0.01) / 2.26 (0.01) / 2.34 (0.01) / 2.31 (0.02) / 2.26 (0.01) / 2.39 (0.01) / 2.66 (0.02) / 2.54 (0.01) / 2.78 (0.02) / 2.88 (0.02) / 3.35 (0.02)
1,2,3,4-tetrachlorobenzene / 5.29 / 374 / 5.59 (0.01) / 5.55 (0.01) / 5.58 (0.01) / 5.52 (0.01) / 5.43 (0.01) / 5.59 (0.01) / 5.53 (0.01) / 5.38 (0.01) / 5.69 (0.01) / 5.64 (0.01) / 5.42 (0.01)
1,2,3-trichlorobenzene / 4.89 / 343 / 5.29 (0.01) / 5.01 (0.01) / 5.15 (0.01) / 5.17 (0.01) / 5.02 (0.01) / 5.22 (0.01) / 5.32 (0.01) / 5.26 (0.01) / 5.27 (0.01) / 5.24 (0.01) / 5.15 (0.01)
1,2,3-trichloropropane / 3.41 / 353 / 3.63 (0.01) / 3.62 (0.01) / 3.29 (0.01) / 3.57 (0.02) / 3.61 (0.01) / 3.54 (0.01) / 3.80 (0.02) / 3.57 (0.01) / 3.75 (0.02) / 3.85 (0.02) / 3.92 (0.01)
1,2,4,5-tetrachlorobenzene / 5.83 / 359 / 5.50 (0.01) / 5.40 (0.01) / 5.75 (0.01) / 5.38 (0.01) / 5.77 (0.01) / 5.66 (0.01) / 5.72 (0.01) / 5.67 (0.01) / 5.43 (0.01) / 5.49 (0.01) / 5.22 (0.01)
1,2,4-trichlorobenzene / 4.8 / 374 / 4.98 (0.01) / 5.01 (0.01) / 5.09 (0.01) / 5.03 (0.01) / 5.15 (0.01) / 5.06 (0.01) / 5.11 (0.01) / 5.03 (0.01) / 4.97 (0.01) / 4.99 (0.01) / 4.90 (0.01)
1,2,4-trimethylbenzene / 4.19 / 344 / 4.35 (0.01) / 4.35 (0.01) / 4.36 (0.01) / 4.05 (0.01) / 4.04 (0.01) / 4.29 (0.01) / 4.38 (0.01) / 4.12 (0.01) / 4.21 (0.01) / 4.20 (0.01) / 4.49 (0.01)
1,2-dichloroethane / 2.9 / 385 / 3.20 (0.01) / 3.48 (0.01) / 3.33 (0.01) / 3.17 (0.01) / 3.13 (0.01) / 3.37 (0.01) / 2.93 (0.01) / 3.35 (0.01) / 3.26 (0.01) / 3.26 (0.01) / 3.14 (0.01)
1,2-dimethylpropylamine / 2.49 / 345 / 2.57 (0.01) / 2.36 (0.01) / 2.47 (0.01) / 2.59 (0.01) / 2.39 (0.01) / 2.63 (0.01) / 2.26 (0.01) / 2.43 (0.01) / 2.57 (0.01) / 2.55 (0.01) / 2.79 (0.01)
1-(2-hydroxyethyl)piperazine / 1.31 / 362 / 1.12 (0.02) / 1.24 (0.02) / 2.15 (0.03) / 1.11 (0.02) / 0.70 (0.02) / 1.54 (0.02) / 1.77 (0.01) / 1.23 (0.02) / 1.55 (0.02) / 1.65 (0.02) / 1.49 (0.02)
1,2-propanediamine / 1.81 / 388 / 2.31 (0.01) / 2.41 (0.01) / 2.02 (0.01) / 2.17 (0.01) / 2.05 (0.01) / 2.19 (0.01) / 2.15 (0.01) / 2.01 (0.01) / 2.22 (0.01) / 2.15 (0.01) / 2.18 (0.01)
1,2-propyleneglycol / 0.13 / 368 / 1.27 (0.01) / 1.40 (0.01) / 1.27 (0.01) / 1.45 (0.01) / 1.24 (0.01) / 1.41 (0.01) / 1.63 (0.01) / 1.34 (0.01) / 1.30 (0.01) / 1.38 (0.01) / 1.48 (0.01)
1,3,5-trichlorobenzene / 4.74 / 387 / 4.79 (0.01) / 4.93 (0.01) / 4.73 (0.01) / 5.17 (0.01) / 4.87 (0.01) / 4.98 (0.01) / 5.08 (0.01) / 4.93 (0.01) / 4.95 (0.01) / 4.96 (0.01) / 4.96 (0.01)
1,3-dibromopropane / 5.05 / 385 / 4.00 (0.02) / 4.31 (0.02) / 4.52 (0.02) / 3.84 (0.02) / 4.01 (0.02) / 4.00 (0.02) / 5.32 (0.02) / 4.16 (0.02) / 4.14 (0.02) / 4.48 (0.02) / 4.49 (0.03)
1,3-dichloropropane / 2.94 / 345 / 3.15 (0.01) / 3.01 (0.01) / 2.96 (0.01) / 3.33 (0.01) / 3.36 (0.01) / 3.02 (0.01) / 3.08 (0.01) / 2.87 (0.01) / 2.71 (0.01) / 2.72 (0.01) / 3.09 (0.01)
1,4-bis(chloromethyl)benzene / 6.65 / 388 / 5.15 (0.01) / 5.22 (0.02) / 5.14 (0.02) / 5.02 (0.01) / 5.06 (0.01) / 5.26 (0.01) / 4.34 (0.02) / 5.11 (0.02) / 4.72 (0.01) / 4.74 (0.01) / 4.59 (0.02)
1,4-dibromobenzene / 5.28 / 394 / 4.46 (0.02) / 4.35 (0.03) / 4.99 (0.02) / 4.77 (0.02) / 4.67 (0.03) / 4.60 (0.02) / 5.17 (0.02) / 4.86 (0.02) / 4.69 (0.02) / 4.38 (0.03) / 4.87 (0.02)
1,4-dichlorobutane / 3.39 / 360 / 3.64 (0.01) / 3.45 (0.01) / 3.37 (0.01) / 3.59 (0.01) / 3.60 (0.02) / 2.92 (0.02) / 3.52 (0.01) / 2.94 (0.01) / 3.63 (0.02) / 3.23 (0.01) / 3.12 (0.01)
1,4-dimethoxybenzene / 3.07 / 358 / 3.47 (0.01) / 3.56 (0.01) / 3.48 (0.01) / 3.29 (0.01) / 3.57 (0.01) / 3.32 (0.01) / 3.51 (0.01) / 3.42 (0.01) / 3.41 (0.01) / 3.46 (0.01) / 3.44 (0.01)
1,4-dioxane / 0.93 / 378 / 0.73 (0.02) / 0.83 (0.02) / 0.75 (0.02) / 0.54 (0.02) / 0.72 (0.02) / 1.23 (0.02) / 0.57 (0.02) / 0.96 (0.02) / 1.36 (0.02) / 1.10 (0.02) / 1.01 (0.02)
1,5-dichloropentane / 3.75 / 357 / 3.83 (0.02) / 3.75 (0.01) / 3.40 (0.02) / 3.77 (0.02) / 3.73 (0.02) / 3.52 (0.02) / 3.68 (0.02) / 3.76 (0.01) / 3.77 (0.01) / 3.86 (0.01) / 3.71 (0.02)
1,8-epoxy-p-menthane / 3.18 / 386 / 3.23 (0.02) / 2.73 (0.02) / 3.23 (0.02) / 3.61 (0.02) / 3.48 (0.02) / 3.34 (0.02) / 4.00 (0.02) / 3.56 (0.03) / 4.08 (0.02) / 4.16 (0.02) / 3.49 (0.02)
1,9-decadiene / 5.68 / 386 / 5.78 (0.01) / 5.54 (0.01) / 5.79 (0.01) / 5.73 (0.01) / 5.69 (0.01) / 5.87 (0.02) / 6.43 (0.02) / 6.54 (0.02) / 5.65 (0.02) / 5.76 (0.02) / 5.79 (0.02)
1-amino-2-propanol / 1.47 / 346 / 0.98 (0.01) / 1.04 (0.01) / 1.19 (0.01) / 1.34 (0.01) / 1.23 (0.01) / 1.37 (0.01) / 1.69 (0.01) / 1.55 (0.01) / 1.59 (0.01) / 1.62 (0.01) / 1.25 (0.01)
1-amino-4-fluorobenzene / 3.82 / 386 / 3.20 (0.01) / 3.53 (0.01) / 3.18 (0.01) / 3.22 (0.01) / 3.62 (0.01) / 3.14 (0.01) / 3.01 (0.01) / 3.20 (0.01) / 3.34 (0.01) / 3.41 (0.01) / 3.20 (0.01)
1-bromobutane / 3.57 / 382 / 3.78 (0.01) / 3.81 (0.01) / 3.81 (0.01) / 3.83 (0.01) / 3.77 (0.01) / 3.94 (0.01) / 3.74 (0.01) / 3.86 (0.01) / 3.80 (0.01) / 3.85 (0.01) / 3.86 (0.01)
1-bromoheptane / 5.09 / 385 / 5.21 (0.01) / 5.21 (0.01) / 5.11 (0.01) / 5.17 (0.01) / 5.23 (0.01) / 5.14 (0.01) / 4.92 (0.01) / 4.95 (0.01) / 5.16 (0.01) / 5.14 (0.01) / 5.01 (0.01)
1-bromohexane / 4.68 / 387 / 4.70 (0.01) / 4.80 (0.01) / 4.66 (0.01) / 4.71 (0.01) / 4.70 (0.01) / 4.72 (0.01) / 4.53 (0.01) / 4.65 (0.01) / 4.62 (0.01) / 4.61 (0.01) / 4.69 (0.01)
1-bromoocatne / 5.36 / 343 / 5.53 (0.01) / 5.61 (0.01) / 5.41 (0.01) / 5.58 (0.01) / 5.57 (0.01) / 5.46 (0.01) / 5.50 (0.01) / 5.51 (0.01) / 5.39 (0.01) / 5.35 (0.01) / 5.60 (0.01)
1-bromopropane / 3.26 / 355 / 3.18 (0.01) / 3.33 (0.01) / 3.31 (0.01) / 3.21 (0.01) / 3.21 (0.01) / 3.20 (0.01) / 3.40 (0.01) / 3.28 (0.01) / 3.29 (0.01) / 3.30 (0.01) / 3.18 (0.01)
1-butanol / 1.59 / 377 / 2.00 (0.01) / 1.99 (0.01) / 2.18 (0.01) / 2.03 (0.01) / 1.94 (0.01) / 2.02 (0.01) / 1.88 (0.01) / 1.88 (0.01) / 1.83 (0.01) / 1.89 (0.01) / 1.95 (0.01)
1-chloro-3-methylbenzene / 3.84 / 373 / 3.76 (0.01) / 3.83 (0.01) / 3.82 (0.01) / 3.88 (0.01) / 3.83 (0.01) / 3.86 (0.01) / 3.97 (0.01) / 3.91 (0.01) / 3.81 (0.01) / 3.80 (0.01) / 3.86 (0.01)
1-chloro-4-methylbenzene / 4.33 / 373 / 4.00 (0.01) / 4.03 (0.01) / 3.95 (0.01) / 3.89 (0.01) / 3.98 (0.01) / 4.08 (0.01) / 4.00 (0.01) / 3.90 (0.01) / 3.91 (0.01) / 3.90 (0.01) / 3.85 (0.01)
1-chloronaphthalene / 4.85 / 404 / 4.30 (0.01) / 4.39 (0.01) / 4.00 (0.01) / 4.44 (0.01) / 4.42 (0.01) / 4.11 (0.01) / 4.17 (0.01) / 4.23 (0.01) / 4.49 (0.01) / 4.41 (0.01) / 4.38 (0.01)
1-cyano-2-amino-5-chlorobenzene / 3.73 / 377 / 4.28 (0.01) / 4.21 (0.01) / 4.12 (0.01) / 4.30 (0.01) / 4.24 (0.01) / 4.07 (0.01) / 4.08 (0.01) / 4.22 (0.01) / 4.28 (0.01) / 4.48 (0.01) / 4.78 (0.01)
1-cyano-2-methylbenzene / 3.42 / 394 / 3.52 (0.01) / 3.48 (0.01) / 3.47 (0.01) / 3.69 (0.01) / 3.66 (0.01) / 3.40 (0.01) / 3.65 (0.01) / 3.54 (0.01) / 3.75 (0.01) / 3.64 (0.01) / 4.22 (0.01)
1-cyano-3,5-dibromo-4-hydroxybenzene / 4.3 / 355 / 5.55 (0.03) / 4.97 (0.03) / 4.91 (0.03) / 5.41 (0.03) / 5.11 (0.03) / 5.24 (0.02) / 5.08 (0.03) / 5.30 (0.03) / 5.03 (0.03) / 5.23 (0.03) / 5.72 (0.03)
1-decanol / 4.82 / 366 / 4.55 (0.01) / 4.60 (0.01) / 4.92 (0.01) / 4.65 (0.01) / 4.53 (0.01) / 4.70 (0.01) / 4.81 (0.01) / 4.85 (0.01) / 4.72 (0.01) / 4.76 (0.01) / 4.80 (0.01)
1-dodecanol / 5.27 / 368 / 5.51 (0.02) / 5.35 (0.02) / 5.63 (0.02) / 5.76 (0.02) / 5.77 (0.02) / 5.59 (0.02) / 5.55 (0.01) / 5.54 (0.02) / 5.66 (0.02) / 5.48 (0.02) / 5.76 (0.02)
1-heptanol / 3.51 / 378 / 3.64 (0.01) / 3.59 (0.01) / 3.79 (0.01) / 3.72 (0.01) / 3.64 (0.01) / 3.74 (0.01) / 3.68 (0.01) / 3.72 (0.01) / 3.67 (0.01) / 3.69 (0.01) / 3.73 (0.01)
1-hexanol / 2.94 / 366 / 2.94 (0.01) / 2.95 (0.01) / 3.21 (0.01) / 2.98 (0.01) / 2.92 (0.01) / 3.07 (0.01) / 3.08 (0.01) / 3.08 (0.01) / 2.96 (0.01) / 2.99 (0.01) / 3.01 (0.01)
1-hydroxy-3-methoxybenzene / 3.22 / 372 / 3.28 (0.01) / 3.22 (0.01) / 3.17 (0.01) / 3.24 (0.01) / 3.32 (0.01) / 3.18 (0.01) / 3.22 (0.01) / 3.21 (0.01) / 3.25 (0.01) / 3.29 (0.01) / 3.15 (0.01)
1-methylheptylamine / 4.4 / 351 / 3.99 (0.01) / 3.80 (0.01) / 3.86 (0.01) / 4.10 (0.01) / 3.97 (0.01) / 4.09 (0.01) / 4.06 (0.01) / 4.09 (0.01) / 3.82 (0.01) / 3.73 (0.01) / 4.22 (0.01)
1-methylnaphthalene / 4.2 / 377 / 3.93 (0.01) / 3.93 (0.01) / 3.79 (0.01) / 4.01 (0.01) / 3.92 (0.01) / 3.86 (0.01) / 3.80 (0.01) / 3.98 (0.01) / 4.05 (0.01) / 3.92 (0.01) / 4.14 (0.01)
1-naphthalenol / 4.54 / 366 / 3.94 (0.01) / 3.79 (0.01) / 3.87 (0.01) / 4.06 (0.01) / 3.84 (0.01) / 3.72 (0.01) / 3.82 (0.01) / 3.93 (0.01) / 4.20 (0.01) / 4.11 (0.01) / 3.93 (0.01)
1-nonanol / 4.41 / 354 / 4.29 (0.01) / 4.36 (0.01) / 4.61 (0.01) / 4.37 (0.01) / 4.28 (0.01) / 4.48 (0.01) / 4.64 (0.01) / 4.61 (0.01) / 4.38 (0.01) / 4.41 (0.01) / 4.60 (0.01)
1-octanol / 3.98 / 369 / 3.82 (0.01) / 3.83 (0.01) / 4.08 (0.01) / 3.91 (0.01) / 3.83 (0.01) / 3.95 (0.01) / 4.13 (0.01) / 4.16 (0.01) / 3.88 (0.01) / 3.91 (0.01) / 4.01 (0.01)
1-octyn-3-ol / 5.49 / 376 / 3.60 (0.01) / 3.69 (0.01) / 3.61 (0.01) / 3.64 (0.01) / 3.51 (0.01) / 3.41 (0.01) / 3.91 (0.01) / 3.84 (0.01) / 2.92 (0.01) / 2.96 (0.01) / 3.46 (0.01)
1-propanol / 1.12 / 350 / 1.68 (0.01) / 1.69 (0.01) / 1.90 (0.01) / 1.76 (0.01) / 1.72 (0.01) / 1.72 (0.01) / 1.48 (0.01) / 1.48 (0.01) / 1.64 (0.01) / 1.65 (0.01) / 1.62 (0.01)
1-undecanol / 5.22 / 366 / 5.11 (0.01) / 5.13 (0.01) / 5.49 (0.01) / 5.20 (0.01) / 5.07 (0.01) / 5.22 (0.01) / 5.24 (0.01) / 5.29 (0.01) / 5.29 (0.01) / 5.30 (0.01) / 5.25 (0.01)
2,2,2-trichloroethanol / 2.8 / 387 / 3.37 (0.01) / 3.33 (0.01) / 3.21 (0.01) / 3.35 (0.01) / 3.19 (0.01) / 3.59 (0.01) / 2.90 (0.01) / 3.09 (0.01) / 3.53 (0.01) / 3.30 (0.01) / 3.33 (0.01)
2,2-dimethyl-1-propylamine / 2.26 / 363 / 2.16 (0.01) / 2.16 (0.01) / 2.43 (0.01) / 2.13 (0.01) / 2.28 (0.01) / 2.54 (0.01) / 2.15 (0.01) / 2.58 (0.01) / 2.08 (0.01) / 2.24 (0.01) / 2.15 (0.01)
2,2’-methylenebis(-4-chloro)phenol / 5.94 / 404 / 5.02 (0.02) / 5.03 (0.02) / 6.00 (0.02) / 4.91 (0.02) / 5.14 (0.02) / 6.04 (0.02) / 5.19 (0.02) / 4.61 (0.02) / 5.48 (0.02) / 5.22 (0.02) / 5.44 (0.02)
2,3,4,5-tetrachlorophenate / 5.74 / 371 / 5.53 (0.01) / 5.66 (0.01) / 5.52 (0.01) / 5.59 (0.01) / 5.49 (0.01) / 5.57 (0.01) / 5.59 (0.01) / 5.62 (0.01) / 5.53 (0.01) / 5.59 (0.01) / 5.47 (0.01)
2,3,4,6-tetrachlorophenol / 5.35 / 397 / 5.43 (0.01) / 5.37 (0.01) / 5.47 (0.01) / 5.22 (0.01) / 5.40 (0.01) / 5.50 (0.01) / 5.51 (0.01) / 5.68 (0.01) / 5.48 (0.01) / 5.60 (0.01) / 5.45 (0.01)
2,3,4-trichloroacetophenone / 5.05 / 341 / 4.53 (0.01) / 4.45 (0.01) / 5.38 (0.02) / 5.12 (0.01) / 4.70 (0.02) / 4.83 (0.01) / 4.86 (0.01) / 4.96 (0.01) / 5.08 (0.01) / 4.96 (0.01) / 4.98 (0.01)
2,3,4-trichloroaniline / 4.74 / 369 / 4.76 (0.01) / 5.05 (0.01) / 4.36 (0.01) / 4.45 (0.01) / 4.91 (0.01) / 4.65 (0.01) / 4.65 (0.01) / 4.49 (0.01) / 5.22 (0.01) / 4.75 (0.01) / 4.65 (0.01)
2,3,5,6-tetrachloroaniline / 5.93 / 395 / 5.74 (0.01) / 5.68 (0.01) / 5.87 (0.01) / 5.37 (0.01) / 5.93 (0.01) / 5.75 (0.01) / 5.15 (0.01) / 5.47 (0.01) / 5.46 (0.01) / 5.57 (0.01) / 5.78 (0.01)
2,3,6-trimethylphenol / 4.22 / 351 / 4.26 (0.01) / 4.34 (0.01) / 4.19 (0.01) / 4.09 (0.01) / 4.17 (0.01) / 4.50 (0.01) / 3.80 (0.01) / 3.93 (0.01) / 4.25 (0.01) / 4.34 (0.01) / 4.36 (0.01)
2,3-dimethyl-1,3-butadiene / 4.08 / 343 / 3.88 (0.01) / 3.65 (0.01) / 4.00 (0.01) / 4.14 (0.01) / 4.00 (0.01) / 3.80 (0.01) / 4.11 (0.02) / 4.01 (0.01) / 3.33 (0.01) / 2.96 (0.01) / 3.90 (0.01)
2,4,5-trichlorophenole / 5.34 / 378 / 5.05 (0.01) / 5.09 (0.01) / 5.13 (0.01) / 5.15 (0.01) / 5.06 (0.01) / 5.13 (0.01) / 5.14 (0.01) / 5.14 (0.01) / 4.81 (0.01) / 4.83 (0.01) / 4.90 (0.01)
2,4,6-trichloroaniline / 4.59 / 355 / 4.60 (0.01) / 4.64 (0.01) / 4.90 (0.01) / 4.51 (0.01) / 4.52 (0.01) / 4.37 (0.01) / 4.32 (0.01) / 4.57 (0.01) / 4.49 (0.01) / 4.61 (0.01) / 4.75 (0.01)
2,4,6-trichlorophenol / 4.64 / 359 / 4.63 (0.01) / 4.71 (0.01) / 4.75 (0.01) / 4.74 (0.01) / 4.48 (0.01) / 4.79 (0.01) / 4.87 (0.01) / 4.99 (0.01) / 4.69 (0.01) / 4.76 (0.01) / 4.77 (0.01)
2,4,6-trimethylphenol / 4.02 / 378 / 4.22 (0.01) / 4.15 (0.01) / 4.46 (0.01) / 4.31 (0.01) / 4.10 (0.01) / 4.31 (0.01) / 4.23 (0.01) / 4.37 (0.01) / 4.27 (0.01) / 4.18 (0.01) / 4.41 (0.01)
2,4-dichloroaniline / 4.07 / 354 / 3.93 (0.01) / 4.45 (0.01) / 4.00 (0.01) / 3.77 (0.01) / 4.31 (0.01) / 4.08 (0.01) / 4.07 (0.01) / 3.85 (0.01) / 4.47 (0.01) / 4.56 (0.01) / 3.90 (0.01)
2,4-dichlorobenzaldehyde / 4.99 / 377 / 4.89 (0.01) / 4.93 (0.01) / 4.62 (0.01) / 5.10 (0.01) / 4.97 (0.01) / 4.88 (0.01) / 4.78 (0.01) / 4.72 (0.01) / 4.75 (0.01) / 4.80 (0.01) / 4.80 (0.01)
2,4-dichlorophenol / 4.3 / 368 / 4.51 (0.01) / 4.46 (0.01) / 4.56 (0.01) / 4.52 (0.01) / 4.37 (0.01) / 4.58 (0.01) / 4.61 (0.01) / 4.62 (0.01) / 4.36 (0.01) / 4.39 (0.01) / 4.47 (0.01)
2,4-dichlorotoluene / 4.54 / 352 / 4.25 (0.01) / 4.27 (0.01) / 4.23 (0.01) / 4.32 (0.01) / 4.26 (0.01) / 4.34 (0.01) / 4.44 (0.01) / 4.29 (0.01) / 4.25 (0.01) / 4.24 (0.01) / 4.26 (0.01)
2,4-dimethoxybenzaldehyde / 3.92 / 354 / 4.31 (0.01) / 4.29 (0.01) / 4.02 (0.01) / 4.14 (0.01) / 4.29 (0.01) / 4.17 (0.01) / 3.91 (0.02) / 3.79 (0.01) / 4.19 (0.01) / 4.12 (0.01) / 3.93 (0.02)
2,4-dimethyl-3-pentanol / 2.85 / 364 / 2.13 (0.02) / 2.16 (0.02) / 1.83 (0.02) / 2.30 (0.02) / 2.56 (0.02) / 1.73 (0.02) / 1.31 (0.02) / 2.36 (0.01) / 2.05 (0.01) / 1.94 (0.02) / 1.81 (0.02)
2,4-hexadiene / 3.61 / 337 / 3.71 (0.01) / 3.77 (0.01) / 3.73 (0.01) / 3.56 (0.01) / 3.74 (0.01) / 3.85 (0.01) / 3.68 (0.01) / 3.57 (0.01) / 4.05 (0.01) / 4.11 (0.01) / 3.53 (0.01)
2,4-xylenol / 3.86 / 357 / 3.76 (0.01) / 3.68 (0.01) / 3.72 (0.01) / 3.72 (0.01) / 3.60 (0.01) / 3.59 (0.01) / 3.73 (0.01) / 3.77 (0.01) / 3.64 (0.01) / 3.58 (0.01) / 3.63 (0.01)
2,5-dimethyl-2,4-hexadiene / 4.46 / 358 / 4.36 (0.02) / 4.39 (0.02) / 4.61 (0.02) / 4.03 (0.02) / 4.22 (0.02) / 4.53 (0.02) / 3.88 (0.02) / 3.95 (0.02) / 5.35 (0.02) / 5.40 (0.02) / 3.74 (0.02)
2,6-diisopropylaniline / 4.1 / 348 / 4.07 (0.02) / 3.94 (0.02) / 3.75 (0.02) / 3.87 (0.02) / 4.10 (0.02) / 3.29 (0.02) / 3.60 (0.02) / 3.77 (0.02) / 4.19 (0.02) / 3.70 (0.01) / 4.00 (0.02)
2,6-dimethoxytoluene / 3.88 / 349 / 3.36 (0.01) / 3.31 (0.01) / 3.60 (0.01) / 3.11 (0.01) / 3.17 (0.01) / 3.30 (0.01) / 3.49 (0.01) / 3.16 (0.01) / 3.14 (0.01) / 3.26 (0.01) / 3.12 (0.01)
2,6-di-tert-butyl-4-methylphenol / 5.78 / 374 / 6.47 (0.02) / 6.38 (0.03) / 4.12 (0.03) / 6.91 (0.03) / 6.68 (0.03) / 4.56 (0.03) / 6.09 (0.03) / 5.23 (0.03) / 4.88 (0.03) / 4.75 (0.03) / 5.10 (0.02)
2-allylphenol / 3.95 / 375 / 4.76 (0.01) / 4.53 (0.01) / 4.28 (0.01) / 4.56 (0.01) / 4.37 (0.01) / 4.49 (0.01) / 4.55 (0.01) / 4.52 (0.01) / 4.18 (0.01) / 4.15 (0.01) / 4.35 (0.01)
2-aminoethanol / 1.47 / 392 / 0.87 (0.01) / 1.03 (0.01) / 0.82 (0.01) / 1.05 (0.01) / 1.17 (0.01) / 1.05 (0.01) / 1.29 (0.01) / 1.21 (0.01) / 0.88 (0.01) / 1.32 (0.01) / 0.82 (0.01)
2-butanamine / 2.42 / 351 / 2.17 (0.01) / 2.03 (0.01) / 2.14 (0.01) / 2.15 (0.01) / 2.05 (0.01) / 2.21 (0.01) / 2.28 (0.01) / 2.26 (0.01) / 2.07 (0.01) / 2.05 (0.01) / 2.33 (0.01)
2-butanol / 1.31 / 359 / 2.06 (0.01) / 1.97 (0.01) / 2.07 (0.01) / 2.11 (0.01) / 2.00 (0.01) / 2.04 (0.01) / 2.25 (0.01) / 2.19 (0.01) / 1.60 (0.01) / 1.57 (0.01) / 1.97 (0.01)
2-butanone / 1.35 / 377 / 2.22 (0.01) / 2.21 (0.01) / 2.10 (0.01) / 2.28 (0.01) / 2.27 (0.01) / 2.11 (0.01) / 2.28 (0.01) / 2.17 (0.01) / 2.07 (0.01) / 2.04 (0.01) / 2.32 (0.01)
2-butyn-1-ol / 3.84 / 387 / 2.66 (0.01) / 2.39 (0.01) / 2.50 (0.01) / 2.57 (0.01) / 2.36 (0.02) / 2.10 (0.02) / 2.41 (0.01) / 2.71 (0.01) / 2.10 (0.02) / 2.07 (0.01) / 2.14 (0.02)
2-butyne-1,4-diol / 3.21 / 360 / 3.07 (0.02) / 2.75 (0.03) / 2.91 (0.03) / 3.00 (0.03) / 2.59 (0.03) / 2.60 (0.03) / 2.76 (0.02) / 3.18 (0.02) / 2.40 (0.02) / 2.64 (0.02) / 2.66 (0.03)
2-chloro-4-methylaniline / 3.59 / 369 / 3.81 (0.01) / 3.88 (0.01) / 3.97 (0.01) / 3.75 (0.01) / 3.64 (0.01) / 3.69 (0.01) / 3.99 (0.01) / 3.89 (0.01) / 3.97 (0.01) / 3.98 (0.01) / 4.00 (0.01)
2-chloro-6-fluorobenzaldehyde / 4.23 / 395 / 4.69 (0.01) / 4.41 (0.01) / 4.71 (0.01) / 4.82 (0.01) / 4.64 (0.01) / 4.64 (0.01) / 4.39 (0.01) / 4.67 (0.01) / 4.29 (0.01) / 4.38 (0.01) / 4.44 (0.01)
2-chlorotoluene / 4.23 / 375 / 3.79 (0.01) / 3.75 (0.01) / 3.81 (0.01) / 3.83 (0.01) / 3.77 (0.01) / 3.84 (0.01) / 4.00 (0.01) / 3.90 (0.01) / 3.77 (0.01) / 3.67 (0.01) / 3.88 (0.01)
2-cyano-6-methyl-benzonitrile / 4 / 349 / 3.90 (0.01) / 3.71 (0.01) / 4.11 (0.01) / 4.10 (0.01) / 3.96 (0.01) / 3.85 (0.01) / 4.15 (0.01) / 4.07 (0.01) / 4.21 (0.01) / 4.17 (0.01) / 4.35 (0.01)
2-decanone / 4.5 / 373 / 4.70 (0.01) / 4.72 (0.01) / 4.67 (0.01) / 4.73 (0.01) / 4.73 (0.01) / 4.61 (0.01) / 4.69 (0.01) / 4.49 (0.01) / 4.72 (0.01) / 4.71 (0.01) / 4.93 (0.01)
2-dimethylaminopyridine / 2.98 / 383 / 3.03 (0.01) / 3.37 (0.01) / 2.96 (0.01) / 2.89 (0.01) / 2.79 (0.01) / 2.66 (0.01) / 2.77 (0.01) / 2.66 (0.01) / 2.40 (0.01) / 2.04 (0.01) / 2.59 (0.01)
2-(disopropylamino)-ethanol / 2.86 / 352 / 3.32 (0.02) / 3.38 (0.02) / 2.84 (0.02) / 3.10 (0.02) / 3.17 (0.02) / 3.45 (0.02) / 3.24 (0.02) / 3.75 (0.02) / 3.35 (0.01) / 3.34 (0.02) / 2.79 (0.02)
2-dodecanone / 5.19 / 388 / 5.64 (0.01) / 5.60 (0.01) / 5.53 (0.01) / 5.66 (0.01) / 5.57 (0.01) / 5.47 (0.01) / 5.29 (0.01) / 5.08 (0.01) / 5.67 (0.01) / 5.64 (0.01) / 5.61 (0.01)
2-ethoxyethylacetate / 3.5 / 339 / 2.73 (0.01) / 2.75 (0.02) / 3.07 (0.02) / 3.10 (0.01) / 2.91 (0.01) / 2.92 (0.01) / 2.99 (0.01) / 2.63 (0.01) / 2.77 (0.01) / 2.89 (0.02) / 2.79 (0.02)
2-ethyl-1-hexanol / 3.66 / 352 / 2.60 (0.01) / 2.43 (0.01) / 2.79 (0.01) / 3.06 (0.01) / 3.00 (0.01) / 2.54 (0.02) / 2.52 (0.02) / 2.73 (0.01) / 2.65 (0.01) / 2.76 (0.01) / 2.87 (0.02)
2-(ethylamine)-ethanol / 1.78 / 394 / 1.76 (0.01) / 1.99 (0.01) / 1.97 (0.01) / 1.69 (0.01) / 1.86 (0.01) / 2.12 (0.01) / 2.30 (0.01) / 2.25 (0.01) / 2.20 (0.01) / 2.12 (0.01) / 1.79 (0.01)
2-fluorobenzaldehyde / 4.96 / 380 / 4.13 (0.01) / 4.02 (0.01) / 3.99 (0.01) / 4.14 (0.01) / 3.93 (0.01) / 4.08 (0.01) / 3.90 (0.01) / 4.11 (0.01) / 3.77 (0.01) / 3.80 (0.01) / 3.77 (0.01)
2-heptanone / 2.94 / 377 / 3.32 (0.01) / 3.35 (0.01) / 3.21 (0.01) / 3.32 (0.01) / 3.40 (0.01) / 3.19 (0.01) / 3.23 (0.01) / 3.20 (0.01) / 3.36 (0.01) / 3.37 (0.01) / 3.31 (0.01)
2-hexanone / 2.37 / 343 / 3.13 (0.01) / 3.19 (0.01) / 3.04 (0.01) / 3.11 (0.01) / 3.19 (0.01) / 3.08 (0.01) / 2.95 (0.01) / 2.99 (0.01) / 3.13 (0.01) / 3.10 (0.01) / 3.11 (0.01)
2-hydroxy-4,6-dimethoxybenzaldehyde / 4.83 / 355 / 4.37 (0.01) / 4.23 (0.01) / 4.16 (0.01) / 3.95 (0.01) / 4.50 (0.02) / 4.00 (0.01) / 3.93 (0.01) / 3.96 (0.02) / 4.51 (0.01) / 4.52 (0.02) / 3.83 (0.01)
2-hydroxy-5-bromobenzaldehyde / 5.19 / 368 / 5.00 (0.02) / 4.59 (0.02) / 5.15 (0.02) / 5.18 (0.02) / 4.89 (0.02) / 5.01 (0.01) / 5.06 (0.01) / 4.97 (0.01) / 5.18 (0.01) / 4.99 (0.01) / 5.04 (0.02)
2-hydroxy-5-chlorobenzaldehyde / 5.31 / 338 / 4.66 (0.01) / 4.57 (0.01) / 4.86 (0.01) / 4.63 (0.01) / 4.72 (0.01) / 4.64 (0.01) / 4.77 (0.01) / 4.71 (0.01) / 4.77 (0.01) / 4.78 (0.01) / 4.69 (0.01)
2-hydroxybenzaldehydesalicylaldehyde / 4.73 / 368 / 4.11 (0.01) / 4.01 (0.01) / 4.32 (0.01) / 4.12 (0.01) / 4.19 (0.01) / 4.03 (0.01) / 4.15 (0.01) / 4.15 (0.01) / 4.28 (0.01) / 4.15 (0.01) / 4.13 (0.01)
2-hydroxyethylacrylate / 4.38 / 336 / 3.13 (0.01) / 3.04 (0.01) / 2.98 (0.02) / 3.09 (0.01) / 2.86 (0.02) / 2.98 (0.02) / 2.99 (0.01) / 3.05 (0.02) / 3.22 (0.02) / 2.79 (0.01) / 2.78 (0.02)
2-hydroxyethylmethacrylate / 2.76 / 368 / 3.51 (0.01) / 3.51 (0.01) / 3.59 (0.02) / 3.13 (0.01) / 3.15 (0.01) / 3.38 (0.02) / 3.54 (0.01) / 3.80 (0.01) / 3.79 (0.01) / 3.02 (0.02) / 3.27 (0.01)
2-hydroxypropylacrylate / 4.59 / 353 / 3.49 (0.02) / 3.41 (0.02) / 3.44 (0.02) / 3.72 (0.02) / 3.47 (0.02) / 3.48 (0.02) / 3.56 (0.02) / 3.70 (0.02) / 3.63 (0.02) / 3.04 (0.01) / 3.39 (0.02)
2-methoxyethylamine / 2.16 / 356 / 1.55 (0.01) / 1.43 (0.01) / 1.63 (0.01) / 1.48 (0.01) / 1.56 (0.01) / 1.43 (0.01) / 1.44 (0.01) / 1.58 (0.01) / 1.42 (0.01) / 1.45 (0.01) / 1.88 (0.01)
2-methyl-1-propanol / 1.69 / 385 / 1.56 (0.01) / 1.63 (0.01) / 1.86 (0.01) / 1.64 (0.01) / 1.59 (0.01) / 1.65 (0.01) / 2.01 (0.01) / 2.00 (0.01) / 1.83 (0.01) / 1.86 (0.01) / 1.77 (0.01)
2-methyl-2-propanol / 1.06 / 380 / 1.22 (0.01) / 1.27 (0.01) / 1.46 (0.01) / 1.16 (0.01) / 1.25 (0.01) / 1.20 (0.01) / 0.97 (0.01) / 1.11 (0.01) / 0.94 (0.01) / 1.01 (0.01) / 0.84 (0.01)
2-methylpyridine / 2.02 / 376 / 2.91 (0.01) / 2.78 (0.01) / 2.78 (0.01) / 2.83 (0.01) / 2.82 (0.01) / 3.04 (0.01) / 2.80 (0.01) / 2.82 (0.01) / 2.96 (0.01) / 2.91 (0.01) / 2.66 (0.01)
2-naphthol / 4.62 / 360 / 4.32 (0.01) / 4.19 (0.01) / 3.91 (0.01) / 4.46 (0.01) / 4.36 (0.01) / 4.14 (0.01) / 4.14 (0.01) / 4.18 (0.01) / 4.28 (0.01) / 4.25 (0.01) / 4.19 (0.01)
2-nonanone / 3.97 / 376 / 4.19 (0.01) / 4.23 (0.01) / 4.11 (0.01) / 4.16 (0.01) / 4.20 (0.01) / 4.08 (0.01) / 4.16 (0.01) / 4.08 (0.01) / 4.17 (0.01) / 4.18 (0.01) / 4.28 (0.01)
2-octanone / 3.45 / 376 / 3.92 (0.01) / 3.95 (0.01) / 3.85 (0.01) / 3.95 (0.01) / 4.00 (0.01) / 3.84 (0.01) / 4.01 (0.01) / 3.95 (0.01) / 3.98 (0.01) / 3.95 (0.01) / 4.01 (0.01)
2-pentanone / 1.84 / 370 / 2.34 (0.01) / 2.44 (0.01) / 2.28 (0.01) / 2.32 (0.01) / 2.41 (0.01) / 2.31 (0.01) / 2.16 (0.01) / 2.22 (0.01) / 2.28 (0.01) / 2.31 (0.01) / 2.24 (0.01)
2-phenoxyethanol / 2.6 / 379 / 3.30 (0.01) / 3.07 (0.01) / 3.15 (0.01) / 3.14 (0.01) / 3.05 (0.01) / 3.45 (0.01) / 3.27 (0.01) / 3.19 (0.01) / 3.16 (0.01) / 3.04 (0.01) / 3.14 (0.01)
2-pyridinecarbonitrile / 2.16 / 364 / 3.27 (0.01) / 3.35 (0.01) / 3.57 (0.02) / 3.20 (0.01) / 3.31 (0.01) / 3.44 (0.01) / 3.55 (0.01) / 3.53 (0.01) / 3.56 (0.01) / 3.80 (0.01) / 3.90 (0.01)
3,3’-dichlorobenzidine / 5.09 / 352 / 5.12 (0.02) / 4.85 (0.03) / 5.29 (0.02) / 5.59 (0.03) / 5.29 (0.02) / 5.79 (0.02) / 5.73 (0.02) / 5.52 (0.03) / 5.54 (0.02) / 5.48 (0.02) / 5.37 (0.03)
3,3-dimethyl-2-butanone / 3.06 / 365 / 2.87 (0.01) / 2.86 (0.01) / 2.71 (0.01) / 2.71 (0.01) / 2.69 (0.01) / 3.02 (0.01) / 2.78 (0.02) / 3.21 (0.02) / 2.97 (0.01) / 3.02 (0.01) / 2.93 (0.01)
3,3-dimethylbutylamine / 2.23 / 378 / 2.18 (0.01) / 2.45 (0.01) / 2.30 (0.01) / 2.32 (0.01) / 2.55 (0.01) / 2.41 (0.01) / 2.91 (0.01) / 2.79 (0.01) / 2.80 (0.01) / 2.75 (0.01) / 2.47 (0.01)
3,4-dichloroaniline / 4.32 / 354 / 4.68 (0.01) / 4.68 (0.01) / 4.75 (0.01) / 4.53 (0.01) / 4.64 (0.01) / 4.07 (0.01) / 4.19 (0.01) / 4.78 (0.01) / 4.41 (0.01) / 4.47 (0.01) / 4.44 (0.01)
3,4-dichlorotoluene / 4.74 / 374 / 4.34 (0.01) / 4.34 (0.01) / 4.44 (0.01) / 4.22 (0.01) / 4.20 (0.01) / 4.46 (0.01) / 4.56 (0.01) / 4.48 (0.01) / 4.36 (0.01) / 4.38 (0.01) / 4.35 (0.01)
3,4-xylenol / 3.94 / 364 / 4.02 (0.01) / 3.91 (0.01) / 3.80 (0.01) / 4.04 (0.01) / 4.02 (0.01) / 4.09 (0.01) / 3.95 (0.01) / 3.59 (0.01) / 3.91 (0.01) / 3.94 (0.01) / 4.21 (0.01)
3-chloro-1-propanol / 2.07 / 359 / 2.61 (0.01) / 2.40 (0.01) / 2.80 (0.01) / 2.60 (0.01) / 2.67 (0.01) / 2.60 (0.01) / 2.31 (0.01) / 2.27 (0.01) / 2.35 (0.01) / 2.51 (0.01) / 2.58 (0.01)
3-methoxy-4-hydroxybenzaldehyde / 3.12 / 370 / 3.47 (0.01) / 3.50 (0.01) / 3.40 (0.01) / 3.72 (0.01) / 3.89 (0.01) / 3.42 (0.01) / 3.40 (0.01) / 3.43 (0.01) / 3.82 (0.01) / 3.92 (0.01) / 3.57 (0.01)
3-methyl-2-butanone / 2 / 374 / 2.65 (0.01) / 2.62 (0.01) / 2.63 (0.01) / 2.66 (0.01) / 2.78 (0.01) / 2.65 (0.01) / 2.38 (0.01) / 2.50 (0.01) / 3.05 (0.01) / 2.99 (0.01) / 2.81 (0.01)
3-methyl-3-pentanol / 2.18 / 306 / 2.85 (0.01) / 2.66 (0.01) / 2.32 (0.01) / 2.85 (0.01) / 2.81 (0.01) / 2.82 (0.01) / 2.25 (0.01) / 2.47 (0.01) / 2.45 (0.01) / 2.50 (0.01) / 2.84 (0.01)
3-methylbutanal / 4.42 / 394 / 2.61 (0.01) / 2.66 (0.01) / 2.35 (0.01) / 2.61 (0.01) / 2.73 (0.01) / 2.55 (0.01) / 2.78 (0.01) / 2.74 (0.01) / 2.88 (0.01) / 2.86 (0.01) / 2.88 (0.01)
3-methylpyridine / 2.81 / 375 / 2.68 (0.01) / 2.61 (0.01) / 2.61 (0.01) / 2.61 (0.01) / 2.73 (0.01) / 2.68 (0.01) / 2.71 (0.01) / 2.72 (0.01) / 2.78 (0.01) / 2.62 (0.01) / 2.54 (0.01)
3-pentanone / 1.75 / 368 / 2.43 (0.01) / 2.41 (0.01) / 2.14 (0.01) / 2.44 (0.01) / 2.50 (0.01) / 2.16 (0.01) / 2.41 (0.01) / 2.48 (0.01) / 2.29 (0.01) / 2.29 (0.01) / 2.35 (0.01)
3-pyridinecarboxaldehyde / 3.81 / 366 / 3.56 (0.01) / 3.64 (0.01) / 3.59 (0.01) / 3.58 (0.01) / 3.67 (0.01) / 3.72 (0.01) / 3.42 (0.01) / 3.60 (0.01) / 3.58 (0.01) / 3.61 (0.01) / 3.32 (0.01)
3-pyridinepropanol / 2.96 / 341 / 2.80 (0.01) / 2.83 (0.01) / 3.12 (0.01) / 2.81 (0.01) / 2.72 (0.01) / 2.95 (0.01) / 2.86 (0.01) / 2.97 (0.01) / 3.01 (0.01) / 3.11 (0.01) / 3.20 (0.01)
3-(trifluoromethyl)-benzonitrile / 3.56 / 355 / 3.65 (0.02) / 4.12 (0.02) / 3.04 (0.02) / 3.67 (0.02) / 4.10 (0.02) / 4.03 (0.02) / 3.44 (0.02) / 3.79 (0.02) / 3.79 (0.02) / 3.66 (0.02) / 3.87 (0.02)
4-acetylpyridine / 2.86 / 345 / 2.91 (0.01) / 3.00 (0.01) / 3.21 (0.01) / 2.94 (0.01) / 2.88 (0.01) / 3.13 (0.01) / 3.06 (0.01) / 2.93 (0.01) / 2.50 (0.01) / 2.57 (0.01) / 3.04 (0.01)
4-aminopropiophenone / 3.01 / 396 / 3.56 (0.01) / 3.92 (0.01) / 3.94 (0.01) / 3.63 (0.01) / 3.49 (0.01) / 3.58 (0.01) / 3.78 (0.01) / 3.78 (0.01) / 3.56 (0.01) / 3.56 (0.01) / 3.88 (0.01)
4-benzoylpyridine / 3.25 / 392 / 4.10 (0.01) / 4.13 (0.01) / 4.23 (0.01) / 4.05 (0.01) / 3.94 (0.01) / 3.74 (0.01) / 4.45 (0.01) / 3.94 (0.01) / 3.55 (0.01) / 3.70 (0.01) / 3.67 (0.01)
4-bromoaniline / 3.56 / 356 / 4.42 (0.01) / 4.47 (0.01) / 4.21 (0.01) / 4.47 (0.01) / 4.50 (0.01) / 4.19 (0.01) / 4.38 (0.01) / 4.64 (0.01) / 4.40 (0.01) / 4.42 (0.01) / 4.40 (0.01)
4-butylaniline / 4.17 / 392 / 4.55 (0.01) / 4.53 (0.01) / 4.37 (0.01) / 4.55 (0.01) / 4.64 (0.01) / 4.48 (0.01) / 4.37 (0.01) / 4.51 (0.01) / 4.58 (0.01) / 4.56 (0.01) / 4.59 (0.01)
4-chlorobenzaldehyde / 4.81 / 367 / 4.53 (0.01) / 4.66 (0.01) / 4.64 (0.01) / 4.61 (0.01) / 4.62 (0.01) / 4.78 (0.01) / 4.40 (0.01) / 4.49 (0.01) / 4.63 (0.01) / 4.62 (0.01) / 4.45 (0.01)
4-decylaniline / 6.57 / 369 / 6.44 (0.02) / 6.64 (0.02) / 6.38 (0.02) / 6.70 (0.02) / 6.75 (0.02) / 6.58 (0.02) / 6.74 (0.02) / 6.49 (0.02) / 6.60 (0.02) / 6.47 (0.02) / 6.55 (0.02)
4-dimethylaminobenzaldehyde / 3.51 / 390 / 4.69 (0.01) / 4.47 (0.01) / 3.88 (0.01) / 4.58 (0.01) / 4.21 (0.01) / 3.99 (0.01) / 4.00 (0.01) / 4.11 (0.01) / 4.34 (0.01) / 4.23 (0.01) / 4.10 (0.01)
4-ethoxybenzaldehyde / 3.74 / 392 / 4.14 (0.01) / 4.13 (0.01) / 4.20 (0.01) / 4.03 (0.01) / 4.10 (0.01) / 4.32 (0.01) / 3.89 (0.01) / 3.77 (0.01) / 4.30 (0.01) / 4.22 (0.01) / 4.05 (0.01)
4-ethylaniline / 3.22 / 358 / 3.58 (0.01) / 3.72 (0.01) / 3.54 (0.01) / 3.50 (0.01) / 3.57 (0.01) / 3.46 (0.01) / 3.48 (0.01) / 3.56 (0.01) / 3.77 (0.01) / 3.82 (0.01) / 3.74 (0.01)
4-hexyloxyaniline / 4.78 / 393 / 4.74 (0.01) / 4.92 (0.01) / 4.96 (0.01) / 4.65 (0.01) / 4.75 (0.01) / 4.95 (0.01) / 4.75 (0.01) / 4.91 (0.01) / 4.86 (0.01) / 4.72 (0.01) / 4.80 (0.01)
4-isopropylbenzaldehyde / 4.35 / 368 / 4.56 (0.01) / 4.63 (0.01) / 4.54 (0.02) / 4.38 (0.01) / 4.40 (0.01) / 4.68 (0.01) / 4.24 (0.01) / 4.29 (0.01) / 4.66 (0.01) / 4.67 (0.01) / 4.44 (0.01)
4-methoxyphenol / 3.27 / 373 / 3.27 (0.01) / 3.23 (0.01) / 3.34 (0.01) / 3.24 (0.01) / 3.27 (0.01) / 3.14 (0.01) / 3.30 (0.01) / 3.19 (0.01) / 3.37 (0.01) / 3.40 (0.01) / 3.23 (0.01)
4-methyl-2-pentanone / 2.27 / 374 / 2.49 (0.01) / 2.58 (0.01) / 2.43 (0.01) / 2.54 (0.01) / 2.66 (0.01) / 2.41 (0.01) / 2.39 (0.01) / 2.77 (0.01) / 2.61 (0.01) / 2.64 (0.01) / 2.68 (0.01)
4-methylaniline / 2.83 / 361 / 3.49 (0.01) / 3.57 (0.01) / 3.39 (0.01) / 3.50 (0.01) / 3.49 (0.01) / 3.39 (0.01) / 3.45 (0.01) / 3.54 (0.01) / 3.38 (0.01) / 3.31 (0.01) / 3.46 (0.01)
4-methylpyridine / 2.36 / 362 / 2.96 (0.01) / 2.94 (0.01) / 2.84 (0.01) / 2.89 (0.01) / 3.05 (0.01) / 3.03 (0.01) / 3.02 (0.01) / 3.01 (0.01) / 2.81 (0.01) / 2.76 (0.01) / 2.72 (0.01)
4-octylaniline / 6.24 / 354 / 5.86 (0.01) / 5.84 (0.01) / 5.71 (0.01) / 6.02 (0.01) / 6.13 (0.01) / 5.98 (0.01) / 6.14 (0.01) / 5.96 (0.01) / 5.87 (0.01) / 5.78 (0.01) / 5.91 (0.01)
4-phenoxyphenol / 4.58 / 364 / 4.24 (0.01) / 4.74 (0.01) / 4.59 (0.01) / 4.70 (0.01) / 4.92 (0.01) / 4.63 (0.01) / 4.89 (0.01) / 4.54 (0.01) / 4.19 (0.01) / 4.59 (0.01) / 4.74 (0.01)
4-phenylpyridine / 3.98 / 355 / 3.76 (0.01) / 3.53 (0.02) / 4.03 (0.01) / 4.30 (0.01) / 4.24 (0.01) / 3.95 (0.01) / 3.99 (0.02) / 4.25 (0.01) / 4.12 (0.01) / 3.88 (0.01) / 4.03 (0.01)
5-(diethylamino)-2-pentanone / 2.67 / 348 / 3.34 (0.02) / 3.72 (0.02) / 3.83 (0.01) / 3.60 (0.02) / 3.36 (0.02) / 2.97 (0.02) / 2.90 (0.02) / 3.77 (0.02) / 2.96 (0.02) / 3.13 (0.02) / 3.51 (0.02)
5-ethyl-2-methylpyridine / 3.17 / 352 / 3.23 (0.01) / 3.08 (0.01) / 3.20 (0.01) / 3.17 (0.01) / 3.22 (0.01) / 3.52 (0.01) / 3.06 (0.01) / 3.12 (0.01) / 3.31 (0.01) / 3.45 (0.01) / 2.97 (0.01)
5-methyl-2-hexanone / 2.86 / 364 / 3.18 (0.01) / 3.12 (0.01) / 3.21 (0.01) / 3.31 (0.01) / 3.30 (0.01) / 2.95 (0.01) / 2.87 (0.01) / 3.00 (0.01) / 3.09 (0.01) / 3.08 (0.01) / 3.04 (0.01)
5-nonanone / 3.66 / 388 / 4.11 (0.01) / 4.24 (0.01) / 3.87 (0.01) / 4.14 (0.01) / 4.31 (0.01) / 3.86 (0.01) / 3.83 (0.01) / 3.94 (0.01) / 4.20 (0.01) / 4.21 (0.01) / 3.99 (0.01)
acetaldehyde / 3.11 / 385 / 1.43 (0.01) / 1.06 (0.01) / 1.14 (0.01) / 1.24 (0.01) / 1.30 (0.01) / 1.38 (0.01) / 1.11 (0.01) / 1.16 (0.01) / 1.84 (0.01) / 1.75 (0.01) / 1.72 (0.01)
aceticacid / 2.85 / 364 / 1.29 (0.01) / 1.57 (0.01) / 1.74 (0.02) / 1.21 (0.01) / 1.15 (0.01) / 1.32 (0.01) / 1.30 (0.01) / 1.17 (0.01) / 1.56 (0.01) / 1.55 (0.01) / 1.52 (0.01)
acetone / 0.85 / 391 / 1.23 (0.01) / 1.41 (0.01) / 1.33 (0.01) / 1.35 (0.01) / 1.36 (0.01) / 1.22 (0.01) / 1.18 (0.01) / 1.19 (0.01) / 1.20 (0.01) / 1.24 (0.01) / 1.27 (0.01)
acetonitrile / 1.49 / 372 / 0.95 (0.02) / 1.19 (0.02) / 1.10 (0.02) / 1.21 (0.02) / 1.21 (0.02) / 0.87 (0.02) / 1.19 (0.02) / 1.10 (0.02) / 1.93 (0.02) / 1.86 (0.02) / 1.48 (0.02)
acetophenone / 2.87 / 370 / 3.08 (0.01) / 3.19 (0.01) / 3.40 (0.01) / 3.17 (0.01) / 3.00 (0.01) / 3.27 (0.01) / 3.32 (0.01) / 3.33 (0.01) / 2.97 (0.01) / 2.90 (0.01) / 3.38 (0.01)
acridine / 4.89 / 375 / 5.39 (0.02) / 4.96 (0.01) / 4.52 (0.01) / 5.51 (0.02) / 5.28 (0.02) / 5.57 (0.02) / 4.76 (0.02) / 5.01 (0.02) / 4.91 (0.02) / 4.73 (0.02) / 4.90 (0.02)
adipicacid / 3.18 / 394 / 3.98 (0.02) / 3.88 (0.02) / 4.30 (0.02) / 3.97 (0.02) / 3.94 (0.01) / 3.63 (0.02) / 4.06 (0.02) / 4.43 (0.02) / 4.00 (0.02) / 4.29 (0.02) / 3.82 (0.02)
aniline / 3.03 / 367 / 2.92 (0.01) / 3.38 (0.01) / 2.77 (0.01) / 2.93 (0.01) / 3.39 (0.01) / 2.70 (0.01) / 2.83 (0.01) / 2.96 (0.01) / 3.24 (0.01) / 3.19 (0.01) / 3.01 (0.01)
benzaldehyde / 3.93 / 371 / 3.90 (0.01) / 3.99 (0.01) / 3.93 (0.01) / 4.02 (0.01) / 3.98 (0.01) / 4.00 (0.01) / 3.74 (0.01) / 3.88 (0.01) / 3.95 (0.01) / 3.88 (0.01) / 3.86 (0.01)
benzene / 3.5 / 388 / 3.48 (0.01) / 3.50 (0.01) / 3.48 (0.01) / 3.43 (0.01) / 3.40 (0.01) / 3.39 (0.01) / 3.43 (0.01) / 3.44 (0.01) / 3.27 (0.01) / 3.20 (0.01) / 3.44 (0.01)
benzonitrile / 2.98 / 365 / 3.27 (0.01) / 3.22 (0.01) / 3.36 (0.02) / 3.45 (0.01) / 3.39 (0.01) / 3.15 (0.01) / 3.49 (0.01) / 3.57 (0.02) / 3.81 (0.01) / 3.80 (0.01) / 4.14 (0.01)
benzophenone / 4.11 / 365 / 4.34 (0.02) / 4.38 (0.02) / 4.10 (0.02) / 4.20 (0.02) / 3.98 (0.02) / 3.71 (0.02) / 4.77 (0.02) / 4.14 (0.02) / 3.70 (0.02) / 3.74 (0.02) / 3.80 (0.02)
benzylalcohol / 2.37 / 351 / 3.39 (0.01) / 3.17 (0.01) / 3.68 (0.01) / 3.32 (0.01) / 3.34 (0.01) / 3.34 (0.01) / 2.78 (0.01) / 3.28 (0.01) / 2.54 (0.01) / 2.60 (0.01) / 2.94 (0.01)
benzylamine / 3.02 / 361 / 3.24 (0.01) / 3.54 (0.01) / 3.52 (0.01) / 3.25 (0.01) / 3.59 (0.01) / 3.47 (0.01) / 3.32 (0.01) / 3.07 (0.01) / 3.21 (0.01) / 3.39 (0.01) / 3.37 (0.01)
benzylchloride / 4.4 / 382 / 4.27 (0.02) / 4.27 (0.02) / 4.20 (0.02) / 4.28 (0.02) / 4.34 (0.02) / 4.22 (0.01) / 4.02 (0.02) / 4.39 (0.02) / 4.07 (0.01) / 4.04 (0.01) / 4.17 (0.02)
biphenyl / 4.8 / 373 / 4.41 (0.01) / 4.05 (0.01) / 4.68 (0.01) / 4.91 (0.01) / 4.62 (0.01) / 4.73 (0.01) / 4.73 (0.01) / 5.09 (0.01) / 4.83 (0.01) / 4.47 (0.01) / 4.81 (0.01)
bromobenzene / 4.45 / 381 / 4.34 (0.01) / 4.01 (0.01) / 4.18 (0.01) / 4.49 (0.01) / 4.04 (0.01) / 4.42 (0.01) / 4.38 (0.01) / 4.49 (0.01) / 4.18 (0.01) / 4.12 (0.01) / 4.43 (0.01)
butanal / 3.65 / 384 / 2.55 (0.01) / 2.54 (0.01) / 2.26 (0.01) / 2.55 (0.01) / 2.63 (0.01) / 2.45 (0.01) / 2.28 (0.01) / 2.35 (0.01) / 2.55 (0.01) / 2.53 (0.01) / 2.52 (0.01)
camphor / 3.14 / 353 / 2.71 (0.04) / 3.12 (0.03) / 3.00 (0.03) / 2.96 (0.04) / 2.42 (0.04) / 2.77 (0.03) / 3.35 (0.04) / 2.56 (0.04) / 3.25 (0.03) / 3.19 (0.03) / 3.38 (0.03)
carbontetrachloride / 3.56 / 376 / 3.12 (0.02) / 3.34 (0.03) / 3.04 (0.03) / 3.22 (0.03) / 3.07 (0.03) / 2.74 (0.03) / 3.58 (0.02) / 3.13 (0.03) / 2.85 (0.03) / 3.05 (0.03) / 3.07 (0.03)
chlorobenzene / 3.7 / 364 / 4.02 (0.01) / 4.03 (0.01) / 4.04 (0.01) / 4.07 (0.01) / 3.98 (0.01) / 4.03 (0.01) / 4.08 (0.01) / 4.04 (0.01) / 3.98 (0.01) / 3.99 (0.01) / 4.05 (0.01)
chloroform / 3.06 / 362 / 3.11 (0.02) / 3.14 (0.01) / 2.93 (0.01) / 3.20 (0.02) / 3.25 (0.02) / 3.06 (0.02) / 3.25 (0.01) / 3.60 (0.02) / 2.63 (0.02) / 2.86 (0.02) / 2.97 (0.02)
cumene / 4.23 / 371 / 3.71 (0.01) / 3.73 (0.01) / 3.50 (0.01) / 3.53 (0.01) / 3.59 (0.01) / 3.58 (0.01) / 3.40 (0.01) / 3.54 (0.01) / 3.47 (0.01) / 3.51 (0.01) / 3.54 (0.01)
cyclohexane / 2.96 / 335 / 2.57 (0.02) / 2.54 (0.02) / 2.34 (0.02) / 2.33 (0.02) / 2.71 (0.02) / 2.57 (0.02) / 2.51 (0.02) / 2.48 (0.02) / 2.90 (0.02) / 2.87 (0.02) / 2.55 (0.02)
cyclohexanol / 2.06 / 369 / 2.40 (0.01) / 2.39 (0.01) / 2.49 (0.01) / 2.30 (0.02) / 2.41 (0.01) / 2.45 (0.01) / 2.08 (0.01) / 2.09 (0.02) / 2.43 (0.01) / 2.43 (0.01) / 2.27 (0.01)
cyclohexanone / 2.19 / 365 / 3.37 (0.02) / 3.27 (0.01) / 3.03 (0.02) / 3.41 (0.02) / 3.38 (0.02) / 3.23 (0.02) / 3.39 (0.02) / 3.80 (0.02) / 3.25 (0.02) / 3.32 (0.02) / 3.61 (0.02)
dibutyladipate / 4.85 / 377 / 5.74 (0.04) / 5.76 (0.03) / 5.65 (0.03) / 5.55 (0.03) / 5.67 (0.03) / 5.44 (0.03) / 4.78 (0.02) / 5.58 (0.04) / 4.96 (0.02) / 5.21 (0.03) / 5.49 (0.03)
dibutylphthalate / 5.33 / 367 / 5.60 (0.04) / 5.41 (0.03) / 6.23 (0.03) / 5.29 (0.03) / 4.61 (0.05) / 5.83 (0.03) / 4.92 (0.03) / 5.03 (0.03) / 4.97 (0.02) / 5.16 (0.02) / 6.05 (0.03)
dichloromethane / 2.42 / 354 / 2.64 (0.02) / 2.54 (0.02) / 2.18 (0.02) / 2.58 (0.02) / 2.82 (0.02) / 2.65 (0.02) / 2.65 (0.02) / 3.19 (0.02) / 2.07 (0.02) / 2.19 (0.02) / 2.42 (0.02)
dicyclopentadiene / 3.63 / 370 / 1.83 (0.04) / 2.61 (0.04) / 2.14 (0.04) / 2.27 (0.04) / 2.35 (0.04) / 2.08 (0.04) / 1.99 (0.04) / 1.11 (0.05) / 2.44 (0.04) / 2.62 (0.04) / 2.39 (0.03)
diethylamine / 1.93 / 354 / 2.21 (0.01) / 2.50 (0.01) / 2.35 (0.01) / 1.92 (0.01) / 2.17 (0.01) / 2.57 (0.01) / 2.53 (0.01) / 2.01 (0.01) / 2.51 (0.01) / 2.51 (0.01) / 2.04 (0.01)
diethyleneglycol / 0.15 / 353 / 1.89 (0.01) / 1.67 (0.01) / 1.71 (0.01) / 1.81 (0.01) / 1.80 (0.02) / 2.09 (0.01) / 1.88 (0.02) / 1.90 (0.01) / 1.57 (0.01) / 1.37 (0.01) / 1.44 (0.01)
diethylether / 1.46 / 401 / 1.71 (0.01) / 1.63 (0.01) / 1.99 (0.01) / 1.91 (0.01) / 2.02 (0.01) / 1.90 (0.01) / 1.69 (0.01) / 1.79 (0.01) / 1.58 (0.01) / 1.66 (0.01) / 1.86 (0.01)
diethylmalonate / 4.01 / 391 / 3.72 (0.01) / 3.76 (0.02) / 3.67 (0.02) / 3.67 (0.01) / 3.65 (0.02) / 3.58 (0.01) / 3.75 (0.02) / 3.37 (0.02) / 4.36 (0.02) / 4.53 (0.02) / 3.66 (0.02)
diethylsebacate / 4.98 / 351 / 5.72 (0.04) / 5.77 (0.04) / 5.62 (0.03) / 5.51 (0.04) / 5.68 (0.04) / 5.41 (0.03) / 4.73 (0.02) / 5.57 (0.04) / 4.89 (0.03) / 5.56 (0.03) / 5.47 (0.03)
diethylsuccinate / 3.09 / 376 / 4.51 (0.01) / 4.43 (0.01) / 4.07 (0.02) / 4.56 (0.01) / 4.37 (0.01) / 4.22 (0.01) / 4.55 (0.02) / 4.17 (0.02) / 5.18 (0.02) / 4.29 (0.02) / 4.88 (0.02)
diisobutylphthalate / 5.49 / 376 / 4.59 (0.03) / 5.01 (0.03) / 5.73 (0.04) / 4.94 (0.03) / 4.38 (0.04) / 5.85 (0.03) / 5.84 (0.02) / 5.67 (0.02) / 5.51 (0.03) / 5.32 (0.03) / 6.13 (0.03)
diisopropylether / 2.11 / 377 / 2.09 (0.01) / 2.00 (0.01) / 1.99 (0.01) / 1.59 (0.01) / 1.72 (0.01) / 2.50 (0.01) / 2.15 (0.01) / 1.60 (0.01) / 2.02 (0.01) / 2.12 (0.01) / 2.09 (0.01)
dimethoxymethane / 1.04 / 389 / 1.22 (0.01) / 1.49 (0.01) / 1.04 (0.01) / 1.52 (0.02) / 1.61 (0.02) / 0.79 (0.02) / 1.45 (0.01) / 1.36 (0.01) / 0.44 (0.01) / 0.84 (0.01) / 1.21 (0.01)
dimethylphthalate / 3.7 / 341 / 3.55 (0.02) / 3.59 (0.02) / 4.32 (0.01) / 3.99 (0.02) / 3.93 (0.02) / 4.54 (0.02) / 4.21 (0.01) / 4.51 (0.02) / 3.76 (0.01) / 4.05 (0.01) / 4.36 (0.02)
dinbutyletherdibutylether / 3.61 / 361 / 3.50 (0.01) / 3.48 (0.01) / 3.81 (0.01) / 3.78 (0.01) / 3.74 (0.01) / 3.64 (0.01) / 3.80 (0.01) / 4.03 (0.01) / 3.25 (0.02) / 3.27 (0.02) / 3.58 (0.02)
di-n-hexylamine / 5.38 / 358 / 5.37 (0.02) / 5.87 (0.02) / 5.33 (0.02) / 4.80 (0.02) / 5.21 (0.02) / 6.39 (0.02) / 5.75 (0.02) / 5.41 (0.02) / 6.10 (0.02) / 6.00 (0.02) / 5.06 (0.02)
di-n-pentylether / 4.71 / 369 / 4.02 (0.01) / 4.10 (0.01) / 4.63 (0.01) / 4.04 (0.01) / 3.96 (0.01) / 4.27 (0.01) / 4.79 (0.01) / 5.09 (0.01) / 3.77 (0.02) / 3.75 (0.02) / 4.01 (0.02)
diphenylamine / 4.65 / 386 / 4.24 (0.01) / 4.04 (0.01) / 4.15 (0.01) / 4.42 (0.01) / 4.36 (0.01) / 3.96 (0.01) / 4.40 (0.01) / 4.83 (0.01) / 5.10 (0.01) / 4.93 (0.01) / 4.35 (0.01)
diphenylether / 4.63 / 371 / 3.96 (0.02) / 4.72 (0.01) / 4.12 (0.01) / 4.04 (0.01) / 3.77 (0.01) / 4.27 (0.01) / 4.28 (0.01) / 4.28 (0.01) / 4.19 (0.01) / 4.35 (0.01) / 4.45 (0.01)
diphenylphthalate / 6.6 / 377 / 6.75 (0.03) / 6.75 (0.03) / 6.38 (0.04) / 5.82 (0.03) / 7.49 (0.04) / 5.29 (0.03) / 6.63 (0.05) / 6.76 (0.04) / 6.66 (0.04) / 6.79 (0.03) / 5.40 (0.03)
dlimonene / 5.29 / 393 / 4.63 (0.01) / 4.43 (0.01) / 4.68 (0.02) / 4.59 (0.02) / 4.95 (0.02) / 4.66 (0.01) / 5.10 (0.02) / 4.59 (0.02) / 4.52 (0.02) / 4.64 (0.02) / 4.63 (0.02)
ethanol / 0.52 / 381 / 1.01 (0.01) / 0.95 (0.02) / 1.26 (0.02) / 1.06 (0.02) / 0.99 (0.02) / 1.04 (0.01) / 0.90 (0.01) / 0.89 (0.01) / 0.92 (0.01) / 0.94 (0.01) / 0.99 (0.01)
ethyl-4-aminobenzoate / 3.67 / 345 / 3.86 (0.01) / 3.88 (0.01) / 3.80 (0.01) / 3.90 (0.01) / 3.96 (0.01) / 3.94 (0.01) / 3.66 (0.01) / 3.96 (0.01) / 4.11 (0.01) / 4.28 (0.01) / 4.21 (0.01)
ethylacetate / 2.58 / 375 / 2.27 (0.01) / 2.22 (0.01) / 2.34 (0.01) / 2.41 (0.01) / 2.44 (0.01) / 2.32 (0.01) / 2.31 (0.01) / 2.20 (0.01) / 2.39 (0.01) / 2.51 (0.01) / 2.27 (0.01)
ethylacrylate / 4.6 / 342 / 3.21 (0.01) / 3.16 (0.01) / 3.36 (0.01) / 3.24 (0.01) / 3.33 (0.01) / 3.40 (0.01) / 3.37 (0.01) / 3.21 (0.01) / 3.31 (0.01) / 3.54 (0.01) / 3.07 (0.01)
ethylbenzene / 3.59 / 358 / 3.30 (0.01) / 3.32 (0.01) / 3.39 (0.01) / 3.22 (0.01) / 3.27 (0.01) / 3.33 (0.01) / 3.32 (0.01) / 3.32 (0.01) / 3.43 (0.01) / 3.51 (0.01) / 3.45 (0.01)
ethylbenzoate / 4.23 / 371 / 3.89 (0.01) / 3.76 (0.01) / 3.72 (0.01) / 3.91 (0.01) / 3.82 (0.01) / 3.99 (0.01) / 3.79 (0.01) / 3.77 (0.01) / 4.02 (0.01) / 4.17 (0.01) / 4.09 (0.01)
ethylenediamine / 2.55 / 369 / 1.48 (0.01) / 1.23 (0.01) / 1.79 (0.01) / 1.51 (0.01) / 1.27 (0.01) / 1.75 (0.01) / 1.62 (0.01) / 1.54 (0.01) / 1.56 (0.01) / 1.42 (0.01) / 1.61 (0.01)
ethyleneglycol / 0.04 / 354 / 1.22 (0.01) / 1.25 (0.01) / 1.09 (0.01) / 1.24 (0.01) / 1.16 (0.01) / 1.29 (0.01) / 1.14 (0.01) / 1.09 (0.01) / 1.09 (0.01) / 1.08 (0.01) / 1.14 (0.01)
ethylhexanoate / 4.21 / 353 / 4.05 (0.01) / 3.89 (0.01) / 3.89 (0.01) / 4.13 (0.01) / 4.13 (0.01) / 3.95 (0.01) / 4.05 (0.01) / 4.00 (0.01) / 4.05 (0.01) / 3.99 (0.01) / 4.14 (0.01)
eugenol / 3.84 / 362 / 4.19 (0.01) / 4.38 (0.01) / 4.42 (0.01) / 4.38 (0.01) / 4.62 (0.01) / 4.52 (0.01) / 4.40 (0.01) / 3.96 (0.01) / 4.39 (0.01) / 4.83 (0.01) / 4.38 (0.01)
glutaraldehyde / 3.94 / 351 / 3.13 (0.02) / 2.99 (0.02) / 2.25 (0.02) / 3.01 (0.01) / 3.14 (0.01) / 2.80 (0.02) / 2.68 (0.02) / 2.70 (0.02) / 2.87 (0.02) / 3.07 (0.02) / 2.79 (0.02)
glyoxal / 2.43 / 380 / 2.41 (0.02) / 2.48 (0.02) / 2.27 (0.02) / 2.21 (0.02) / 2.15 (0.02) / 2.28 (0.02) / 2.15 (0.02) / 2.28 (0.02) / 3.05 (0.02) / 3.01 (0.02) / 3.04 (0.02)
hexachloroethane / 5.23 / 370 / 4.85 (0.03) / 4.87 (0.03) / 5.40 (0.03) / 5.25 (0.03) / 5.33 (0.02) / 4.07 (0.02) / 4.55 (0.02) / 4.09 (0.04) / 5.31 (0.04) / 4.91 (0.04) / 4.57 (0.02)
hexanal / 3.66 / 393 / 3.63 (0.01) / 3.61 (0.01) / 3.34 (0.01) / 3.56 (0.01) / 3.69 (0.01) / 3.50 (0.01) / 3.33 (0.01) / 3.47 (0.01) / 3.76 (0.01) / 3.74 (0.01) / 3.60 (0.01)
hexyleneglycol / 1.13 / 365 / 1.85 (0.01) / 2.04 (0.01) / 2.01 (0.01) / 1.93 (0.01) / 2.01 (0.01) / 1.99 (0.01) / 1.92 (0.02) / 2.12 (0.01) / 1.93 (0.01) / 2.06 (0.01) / 2.33 (0.01)
isoprene / 2.95 / 357 / 3.51 (0.01) / 3.34 (0.01) / 3.61 (0.01) / 3.47 (0.01) / 3.42 (0.01) / 3.78 (0.01) / 4.01 (0.01) / 3.63 (0.01) / 3.45 (0.01) / 3.48 (0.01) / 3.32 (0.01)
isopropanolol / 0.78 / 380 / 1.05 (0.01) / 1.04 (0.01) / 1.29 (0.01) / 1.08 (0.01) / 1.03 (0.01) / 1.01 (0.01) / 1.07 (0.01) / 0.99 (0.01) / 0.71 (0.01) / 0.73 (0.01) / 0.90 (0.01)
m-cresol / 3.29 / 346 / 3.48 (0.01) / 3.40 (0.01) / 3.56 (0.01) / 3.56 (0.01) / 3.38 (0.01) / 3.34 (0.01) / 3.67 (0.01) / 3.71 (0.01) / 3.52 (0.01) / 3.51 (0.01) / 3.61 (0.01)
m-dichlorobenzene / 4.27 / 352 / 4.51 (0.01) / 4.50 (0.01) / 4.54 (0.01) / 4.65 (0.01) / 4.48 (0.01) / 4.64 (0.01) / 4.67 (0.01) / 4.60 (0.01) / 4.52 (0.01) / 4.55 (0.01) / 4.60 (0.01)
methanol / 0.05 / 367 / 1.19 (0.02) / 1.38 (0.02) / 1.18 (0.02) / 1.21 (0.02) / 1.40 (0.02) / 0.99 (0.02) / 0.89 (0.02) / 0.88 (0.02) / 0.94 (0.02) / 0.88 (0.02) / 0.96 (0.02)
methyl-4-chlorobenzoate / 4.15 / 332 / 4.07 (0.01) / 4.10 (0.01) / 4.30 (0.01) / 4.24 (0.01) / 4.24 (0.01) / 4.17 (0.01) / 4.26 (0.01) / 4.07 (0.01) / 4.15 (0.01) / 4.33 (0.01) / 4.09 (0.01)
methyl-4-cyanobenzoate / 3.54 / 352 / 4.20 (0.01) / 4.13 (0.01) / 4.33 (0.01) / 4.45 (0.02) / 4.29 (0.01) / 4.22 (0.02) / 4.31 (0.01) / 4.23 (0.02) / 4.18 (0.01) / 4.38 (0.01) / 4.43 (0.02)
methylacetate / 2.27 / 376 / 1.96 (0.01) / 2.00 (0.01) / 2.04 (0.01) / 2.08 (0.01) / 2.09 (0.01) / 1.91 (0.01) / 2.19 (0.01) / 2.13 (0.01) / 2.03 (0.01) / 2.13 (0.01) / 1.95 (0.01)
methylmethacrylate / 2.5 / 367 / 2.75 (0.01) / 2.95 (0.01) / 3.01 (0.01) / 2.74 (0.01) / 2.85 (0.01) / 2.77 (0.01) / 3.29 (0.01) / 3.12 (0.01) / 3.08 (0.01) / 3.09 (0.01) / 2.69 (0.01)
methyl-tert-butylether / 2.12 / 368 / 1.89 (0.01) / 1.77 (0.01) / 1.96 (0.01) / 1.86 (0.01) / 1.81 (0.01) / 2.28 (0.01) / 1.75 (0.01) / 1.55 (0.01) / 2.05 (0.01) / 1.99 (0.01) / 1.82 (0.02)
m-xylene / 3.82 / 367 / 3.48 (0.01) / 3.50 (0.01) / 3.64 (0.01) / 3.45 (0.01) / 3.38 (0.01) / 3.66 (0.01) / 3.68 (0.01) / 3.72 (0.01) / 3.35 (0.01) / 3.32 (0.01) / 3.48 (0.01)
n-aminoethylpiperazine / 1.82 / 345 / 1.32 (0.02) / 1.60 (0.02) / 2.63 (0.03) / 1.00 (0.02) / 0.84 (0.02) / 1.79 (0.02) / 2.18 (0.02) / 1.54 (0.02) / 2.05 (0.02) / 1.85 (0.02) / 1.76 (0.02)
naphthalene / 4.32 / 358 / 4.32 (0.01) / 4.30 (0.01) / 4.18 (0.01) / 4.28 (0.01) / 4.23 (0.01) / 4.14 (0.01) / 4.21 (0.01) / 4.42 (0.01) / 4.37 (0.01) / 4.37 (0.01) / 4.40 (0.01)
n-butylacetate / 3.81 / 346 / 3.17 (0.01) / 3.09 (0.01) / 3.12 (0.01) / 3.20 (0.01) / 3.16 (0.01) / 3.11 (0.01) / 3.20 (0.01) / 2.97 (0.01) / 3.21 (0.01) / 3.28 (0.01) / 3.04 (0.01)
n-butylamine / 2.44 / 362 / 2.30 (0.01) / 2.24 (0.01) / 2.25 (0.01) / 2.23 (0.01) / 2.26 (0.01) / 2.17 (0.01) / 2.24 (0.01) / 2.15 (0.01) / 2.21 (0.01) / 2.23 (0.01) / 2.13 (0.01)
n-butylnbutyrate / 4.09 / 371 / 4.02 (0.01) / 3.79 (0.01) / 3.63 (0.01) / 4.06 (0.01) / 3.92 (0.01) / 3.68 (0.01) / 4.04 (0.01) / 3.78 (0.01) / 3.74 (0.01) / 3.70 (0.01) / 3.86 (0.01)
n-butylphenylether / 4.42 / 385 / 4.18 (0.01) / 4.35 (0.01) / 4.33 (0.01) / 3.94 (0.01) / 4.06 (0.01) / 4.36 (0.01) / 4.03 (0.01) / 4.11 (0.01) / 4.30 (0.01) / 4.18 (0.01) / 4.13 (0.01)
n-decyclamine / 5.18 / 405 / 4.99 (0.01) / 4.82 (0.01) / 4.93 (0.01) / 4.86 (0.01) / 4.97 (0.01) / 4.81 (0.01) / 4.83 (0.01) / 4.81 (0.01) / 5.09 (0.01) / 5.12 (0.01) / 4.79 (0.01)
n-dodecylamine / 6.26 / 377 / 5.73 (0.01) / 5.49 (0.01) / 5.55 (0.01) / 5.58 (0.01) / 5.53 (0.01) / 5.43 (0.01) / 5.31 (0.01) / 5.34 (0.01) / 5.82 (0.01) / 5.81 (0.01) / 5.41 (0.01)
n-ethyl-m-toluidine / 3.44 / 381 / 3.45 (0.01) / 3.63 (0.01) / 3.21 (0.01) / 3.60 (0.01) / 3.55 (0.01) / 3.55 (0.01) / 3.75 (0.01) / 3.74 (0.01) / 3.85 (0.01) / 3.84 (0.01) / 4.04 (0.01)
n-heptylamine / 3.72 / 390 / 3.98 (0.01) / 3.87 (0.01) / 3.89 (0.01) / 3.92 (0.01) / 3.97 (0.01) / 3.89 (0.01) / 4.05 (0.01) / 3.91 (0.01) / 3.93 (0.01) / 3.95 (0.01) / 3.97 (0.01)
n-hexanoicacid / 2.76 / 361 / 3.66 (0.01) / 3.69 (0.01) / 3.58 (0.01) / 3.69 (0.01) / 3.59 (0.01) / 3.60 (0.01) / 3.55 (0.01) / 3.59 (0.01) / 3.56 (0.01) / 3.47 (0.01) / 3.56 (0.01)
n-hexylacetate / 4.56 / 402 / 4.17 (0.01) / 4.12 (0.01) / 4.07 (0.01) / 4.10 (0.01) / 4.05 (0.01) / 4.20 (0.01) / 4.61 (0.01) / 4.26 (0.01) / 4.07 (0.01) / 4.07 (0.01) / 4.18 (0.01)
n-hexylamine / 3.25 / 335 / 3.34 (0.01) / 3.33 (0.01) / 3.29 (0.01) / 3.23 (0.01) / 3.33 (0.01) / 3.26 (0.01) / 3.34 (0.01) / 3.23 (0.01) / 3.31 (0.01) / 3.36 (0.01) / 3.22 (0.01)
n-methylaniline / 3.03 / 360 / 2.84 (0.01) / 2.72 (0.01) / 2.94 (0.01) / 2.96 (0.01) / 2.78 (0.01) / 2.77 (0.01) / 3.02 (0.01) / 2.71 (0.01) / 2.97 (0.01) / 2.92 (0.01) / 2.98 (0.01)
n,n-dibutylformamide / 3.25 / 386 / 4.01 (0.02) / 4.26 (0.02) / 3.60 (0.02) / 4.04 (0.02) / 4.12 (0.02) / 4.19 (0.02) / 4.02 (0.01) / 4.46 (0.02) / 4.03 (0.02) / 4.22 (0.02) / 4.83 (0.02)
n,n-diethylaniline / 3.96 / 337 / 4.30 (0.01) / 4.25 (0.02) / 3.54 (0.01) / 4.32 (0.01) / 4.06 (0.01) / 4.28 (0.02) / 3.84 (0.01) / 3.66 (0.01) / 3.79 (0.02) / 3.98 (0.02) / 4.26 (0.02)
n,n-diethylcyclohexylamine / 3.86 / 360 / 3.51 (0.02) / 3.70 (0.02) / 3.21 (0.02) / 3.30 (0.02) / 3.67 (0.02) / 3.79 (0.02) / 2.89 (0.02) / 3.49 (0.02) / 3.58 (0.02) / 3.50 (0.02) / 2.88 (0.02)
n,n-diethylethanolamine / 1.82 / 372 / 2.70 (0.01) / 2.99 (0.02) / 2.38 (0.01) / 2.50 (0.01) / 2.39 (0.02) / 2.65 (0.01) / 2.30 (0.01) / 2.32 (0.02) / 1.98 (0.01) / 2.09 (0.01) / 2.05 (0.01)
n-propylacetate / 3.23 / 373 / 2.95 (0.01) / 2.87 (0.01) / 2.90 (0.01) / 2.98 (0.01) / 2.99 (0.01) / 2.93 (0.01) / 2.91 (0.01) / 2.70 (0.01) / 3.00 (0.01) / 3.13 (0.01) / 2.71 (0.01)
n-propylamine / 2.28 / 358 / 2.05 (0.01) / 2.06 (0.01) / 1.97 (0.01) / 1.95 (0.01) / 2.04 (0.01) / 1.98 (0.01) / 1.93 (0.01) / 1.98 (0.01) / 2.06 (0.01) / 2.04 (0.01) / 1.87 (0.01)
n-tridecylamine / 6.45 / 383 / 6.32 (0.02) / 6.03 (0.02) / 6.06 (0.02) / 6.15 (0.02) / 5.99 (0.02) / 5.96 (0.02) / 5.70 (0.02) / 5.77 (0.02) / 6.34 (0.02) / 6.31 (0.02) / 5.88 (0.02)
o-chloroaniline / 4.35 / 406 / 3.48 (0.01) / 3.94 (0.01) / 3.37 (0.01) / 3.38 (0.01) / 3.90 (0.01) / 3.43 (0.01) / 3.51 (0.01) / 3.37 (0.01) / 3.98 (0.01) / 3.99 (0.01) / 3.44 (0.01)
o-chlorophenol / 4 / 354 / 4.18 (0.01) / 4.13 (0.01) / 4.16 (0.01) / 4.18 (0.01) / 4.07 (0.01) / 4.18 (0.01) / 4.21 (0.01) / 4.28 (0.01) / 3.96 (0.01) / 3.91 (0.01) / 4.13 (0.01)
o-cresol / 3.9 / 362 / 3.30 (0.01) / 3.22 (0.01) / 3.27 (0.01) / 3.27 (0.01) / 3.22 (0.01) / 3.13 (0.01) / 3.20 (0.01) / 3.24 (0.01) / 3.38 (0.01) / 3.23 (0.01) / 3.14 (0.01)
o-dichlorobenzene / 4.19 / 388 / 4.70 (0.01) / 4.56 (0.01) / 4.74 (0.01) / 4.61 (0.01) / 4.57 (0.01) / 4.67 (0.01) / 4.76 (0.01) / 4.75 (0.01) / 4.53 (0.01) / 4.52 (0.01) / 4.55 (0.01)
o-phenylphenol / 4.5 / 366 / 5.03 (0.01) / 5.00 (0.01) / 4.25 (0.01) / 4.98 (0.01) / 4.85 (0.01) / 5.15 (0.01) / 4.70 (0.01) / 4.44 (0.01) / 4.26 (0.01) / 4.14 (0.01) / 4.88 (0.01)
o-xylene / 3.81 / 366 / 3.85 (0.01) / 3.85 (0.01) / 3.75 (0.01) / 3.73 (0.01) / 3.80 (0.01) / 3.88 (0.01) / 3.75 (0.01) / 3.50 (0.01) / 3.79 (0.01) / 3.76 (0.01) / 4.04 (0.01)
p-chloroaniline / 3.62 / 355 / 3.74 (0.01) / 4.26 (0.01) / 3.69 (0.01) / 3.59 (0.01) / 4.13 (0.01) / 3.68 (0.01) / 3.73 (0.01) / 3.75 (0.01) / 4.07 (0.01) / 4.12 (0.01) / 3.74 (0.01)
p-chloro-m-cresol / 4.4 / 366 / 4.29 (0.01) / 4.06 (0.01) / 4.17 (0.01) / 4.29 (0.01) / 4.13 (0.01) / 4.36 (0.01) / 4.34 (0.01) / 4.24 (0.01) / 4.11 (0.01) / 4.13 (0.01) / 4.26 (0.01)
p-chlorophenol / 4.46 / 378 / 4.16 (0.01) / 4.00 (0.01) / 4.27 (0.01) / 4.07 (0.01) / 3.96 (0.01) / 4.15 (0.01) / 4.17 (0.01) / 4.17 (0.01) / 3.96 (0.01) / 4.05 (0.01) / 4.03 (0.01)
p-cresol / 3.76 / 380 / 3.23 (0.01) / 3.23 (0.01) / 3.29 (0.01) / 3.29 (0.01) / 3.26 (0.01) / 3.10 (0.01) / 3.42 (0.01) / 3.34 (0.01) / 3.34 (0.01) / 3.35 (0.01) / 3.34 (0.01)
p-dichlorobenzene / 4.27 / 387 / 4.55 (0.01) / 4.77 (0.01) / 4.74 (0.01) / 4.58 (0.01) / 4.73 (0.01) / 4.67 (0.01) / 4.69 (0.01) / 4.52 (0.01) / 4.49 (0.01) / 4.52 (0.01) / 4.47 (0.01)
pentachloroethane / 4.43 / 370 / 4.54 (0.01) / 4.56 (0.02) / 4.70 (0.01) / 4.66 (0.02) / 4.43 (0.01) / 4.63 (0.02) / 4.45 (0.02) / 4.14 (0.02) / 4.76 (0.02) / 4.66 (0.02) / 4.43 (0.02)
pentachlorophenol / 6.04 / 381 / 6.13 (0.01) / 6.49 (0.01) / 6.33 (0.01) / 6.00 (0.02) / 6.06 (0.01) / 6.39 (0.01) / 6.24 (0.01) / 6.23 (0.02) / 6.39 (0.02) / 6.54 (0.01) / 6.46 (0.01)
pentachloropyridine / 5.73 / 377 / 6.25 (0.02) / 6.02 (0.01) / 5.33 (0.02) / 6.22 (0.02) / 6.06 (0.02) / 6.02 (0.02) / 6.26 (0.01) / 6.04 (0.01) / 5.93 (0.02) / 6.00 (0.02) / 5.95 (0.02)
pentafluoroaniline / 3.69 / 368 / 4.36 (0.02) / 4.08 (0.03) / 4.15 (0.02) / 3.99 (0.03) / 3.92 (0.03) / 4.23 (0.02) / 4.32 (0.02) / 4.30 (0.02) / 4.12 (0.03) / 4.08 (0.03) / 4.50 (0.03)
pentafluorobenzaldehyde / 5.25 / 366 / 4.41 (0.02) / 4.02 (0.02) / 5.00 (0.02) / 4.20 (0.02) / 3.71 (0.02) / 4.76 (0.02) / 4.99 (0.02) / 4.42 (0.02) / 3.85 (0.02) / 3.88 (0.02) / 4.07 (0.02)
pentanal / 3.82 / 341 / 2.80 (0.01) / 2.85 (0.01) / 2.52 (0.01) / 2.73 (0.01) / 2.83 (0.01) / 2.66 (0.01) / 2.41 (0.01) / 2.55 (0.01) / 2.95 (0.01) / 2.98 (0.01) / 2.66 (0.01)
p-ethylphenol / 4.07 / 364 / 3.74 (0.01) / 3.64 (0.01) / 3.73 (0.01) / 3.64 (0.01) / 3.64 (0.01) / 3.72 (0.01) / 3.64 (0.01) / 3.42 (0.01) / 3.74 (0.01) / 3.86 (0.01) / 3.75 (0.01)
phenol / 3.5 / 348 / 3.50 (0.01) / 3.37 (0.01) / 3.54 (0.01) / 3.50 (0.01) / 3.38 (0.01) / 3.37 (0.01) / 3.41 (0.01) / 3.45 (0.01) / 3.25 (0.01) / 3.23 (0.01) / 3.40 (0.01)
phenylsalicylate / 5.27 / 364 / 5.11 (0.02) / 4.59 (0.01) / 5.35 (0.01) / 5.08 (0.02) / 4.97 (0.02) / 5.02 (0.01) / 4.59 (0.01) / 5.14 (0.02) / 4.87 (0.01) / 5.06 (0.02) / 4.82 (0.02)
phthalazine / 3.11 / 324 / 4.58 (0.01) / 4.17 (0.01) / 4.09 (0.01) / 4.76 (0.01) / 4.60 (0.01) / 4.27 (0.01) / 4.32 (0.01) / 4.04 (0.01) / 4.55 (0.01) / 4.51 (0.01) / 4.27 (0.01)
propionitrile / 1.56 / 378 / 2.69 (0.02) / 2.51 (0.01) / 2.03 (0.01) / 2.50 (0.02) / 2.40 (0.02) / 2.56 (0.02) / 1.95 (0.02) / 1.44 (0.01) / 2.29 (0.01) / 2.29 (0.01) / 2.03 (0.01)
p-t-butylstyrene / 3.51 / 371 / 4.78 (0.01) / 4.81 (0.01) / 5.09 (0.01) / 4.80 (0.01) / 4.54 (0.01) / 4.86 (0.01) / 5.15 (0.01) / 5.28 (0.01) / 4.85 (0.01) / 4.99 (0.01) / 4.89 (0.01)
p-tert-amylphenol / 4.8 / 354 / 4.41 (0.01) / 4.29 (0.01) / 4.05 (0.01) / 4.42 (0.01) / 4.34 (0.01) / 4.41 (0.01) / 4.56 (0.01) / 4.35 (0.02) / 4.22 (0.01) / 4.25 (0.01) / 4.39 (0.01)
p-tert-butylphenol / 4.47 / 353 / 4.17 (0.01) / 4.09 (0.01) / 4.05 (0.02) / 4.01 (0.01) / 3.83 (0.01) / 4.17 (0.01) / 4.04 (0.02) / 4.21 (0.02) / 3.88 (0.02) / 3.97 (0.02) / 3.86 (0.02)
p-xylene / 4.21 / 361 / 3.85 (0.01) / 3.91 (0.01) / 3.98 (0.01) / 3.66 (0.01) / 3.69 (0.01) / 4.01 (0.01) / 3.91 (0.01) / 3.83 (0.01) / 3.67 (0.01) / 3.66 (0.01) / 3.71 (0.01)
pyridine / 2.9 / 348 / 2.96 (0.01) / 2.91 (0.01) / 2.87 (0.01) / 2.90 (0.01) / 2.96 (0.01) / 2.98 (0.01) / 2.79 (0.01) / 2.83 (0.01) / 2.73 (0.01) / 2.72 (0.01) / 2.78 (0.01)
quinoline / 3.45 / 377 / 4.15 (0.01) / 3.97 (0.01) / 3.73 (0.01) / 4.01 (0.01) / 3.91 (0.01) / 4.17 (0.01) / 3.70 (0.01) / 4.04 (0.01) / 3.84 (0.01) / 3.78 (0.01) / 3.85 (0.01)
secbutylamine / 2.42 / 356 / 2.17 (0.01) / 2.04 (0.01) / 2.14 (0.01) / 2.14 (0.01) / 2.05 (0.01) / 2.20 (0.01) / 2.28 (0.01) / 2.26 (0.01) / 2.07 (0.01) / 2.05 (0.01) / 2.33 (0.01)
styrene / 3.51 / 363 / 3.60 (0.01) / 3.71 (0.01) / 4.11 (0.01) / 3.46 (0.01) / 3.35 (0.01) / 3.70 (0.01) / 3.92 (0.01) / 3.55 (0.01) / 3.35 (0.01) / 3.77 (0.01) / 3.52 (0.01)
tert-butylacetate / 2.55 / 329 / 2.15 (0.01) / 2.46 (0.01) / 2.55 (0.01) / 2.23 (0.01) / 2.18 (0.01) / 2.60 (0.01) / 2.68 (0.01) / 2.28 (0.01) / 2.60 (0.01) / 2.59 (0.01) / 2.55 (0.01)
tetrachloroethylene / 3.91 / 389 / 3.97 (0.02) / 3.78 (0.02) / 3.97 (0.02) / 3.71 (0.02) / 3.55 (0.02) / 3.70 (0.02) / 3.67 (0.02) / 3.21 (0.02) / 4.39 (0.02) / 4.24 (0.02) / 4.91 (0.03)
tetrachlorophenol / 6.13 / 367 / 5.47 (0.01) / 5.60 (0.01) / 5.45 (0.01) / 5.54 (0.01) / 5.41 (0.01) / 5.52 (0.01) / 5.53 (0.01) / 5.55 (0.01) / 5.44 (0.01) / 5.52 (0.01) / 5.40 (0.01)
tetrahydrofuran / 1.52 / 362 / 0.56 (0.02) / 0.68 (0.02) / 1.47 (0.02) / 0.58 (0.02) / 0.65 (0.02) / 1.00 (0.02) / 1.40 (0.02) / 1.81 (0.02) / 0.62 (0.02) / 0.45 (0.01) / 0.49 (0.02)
thymol / 4.67 / 381 / 3.72 (0.01) / 3.88 (0.01) / 4.07 (0.01) / 3.82 (0.01) / 3.93 (0.01) / 3.93 (0.01) / 3.58 (0.01) / 3.92 (0.01) / 4.14 (0.01) / 4.13 (0.01) / 3.89 (0.01)
toluene / 3.42 / 386 / 3.25 (0.01) / 3.27 (0.01) / 3.27 (0.01) / 3.17 (0.01) / 3.20 (0.01) / 3.27 (0.01) / 3.33 (0.01) / 3.27 (0.01) / 3.16 (0.01) / 3.09 (0.01) / 3.24 (0.01)
trichloroethylene / 3.47 / 362 / 3.37 (0.02) / 3.43 (0.01) / 3.67 (0.02) / 3.42 (0.02) / 3.23 (0.02) / 3.27 (0.02) / 3.31 (0.02) / 2.96 (0.02) / 3.68 (0.02) / 3.66 (0.02) / 4.17 (0.02)
trioxanestrioxane / 1.18 / 357 / 1.19 (0.02) / 0.36 (0.02) / 0.30 (0.02) / 1.69 (0.03) / 1.10 (0.02) / 0.19 (0.02) / 1.22 (0.02) / 1.78 (0.02) / 1.58 (0.02) / 1.28 (0.02) / 1.71 (0.02)
tripropylamine / 3.45 / 354 / 2.34 (0.02) / 2.00 (0.02) / 3.28 (0.03) / 3.30 (0.02) / 3.20 (0.02) / 2.42 (0.03) / 2.67 (0.02) / 2.83 (0.03) / 2.64 (0.02) / 2.49 (0.02) / 2.20 (0.03)
Aromatic compounds
These data are all taken from Agatonovic-Kustrin et al.’s [22] article.The property used in the prediction is the degrees of penetration of a polydimethylsiloxane membrane. The number of compounds was reduced from the original 254 down to 80 to focus on the compounds which had more than one rotational bond.
Table A2: The compound names and their degree of penetration of a polydimethylsiloxane membrane [22].
Name / log J / # / B3LYP / HF / PM3 / AM1 / MM3* / MMFF94s6-31G(d,p) / 6-31G / STO-3G / 6-31G(d,p) / 6-31G / STO-3G / ε = 1 / ε = 80
1,3,5-Triethylbenzene / -1.08 / 351 / -1.16 (0.03) / -0.85 (0.03) / -1.63 (0.04) / -1.33 (0.04) / -1.09 (0.04) / -1.20 (0.04) / -1.47 (0.04) / -1.45 (0.04) / -1.84 (0.04) / -1.95 (0.04) / -0.63 (0.04)
1,3-Diisopropylbenzene / -1.06 / 384 / -0.65 (0.04) / -0.96 (0.04) / -1.03 (0.03) / -0.97 (0.03) / -0.96 (0.04) / -0.87 (0.04) / -0.84 (0.03) / -0.45 (0.03) / -0.70 (0.03) / -0.93 (0.03) / -0.75 (0.04)
1-Butylbenzene / -0.75 / 393 / -1.10 (0.01) / -0.99 (0.01) / -1.14 (0.01) / -1.28 (0.01) / -1.08 (0.01) / -1.16 (0.01) / -1.09 (0.01) / -1.48 (0.01) / -1.01 (0.01) / -0.98 (0.01) / -1.03 (0.01)
1-Ethoxynaphthalene / -2.79 / 378 / -1.75 (0.02) / -1.70 (0.01) / -1.46 (0.01) / -1.82 (0.01) / -1.71 (0.01) / -1.76 (0.02) / -1.72 (0.02) / -1.87 (0.02) / -2.04 (0.02) / -1.96 (0.02) / -1.85 (0.02)
1-Isoquinolinecarboxylicacid / -4.13 / 348 / -4.05 (0.02) / -4.08 (0.02) / -4.19 (0.02) / -4.37 (0.02) / -4.09 (0.02) / -4.02 (0.02) / -4.73 (0.02) / -4.02 (0.02) / -4.15 (0.02) / -4.22 (0.02) / -3.81 (0.02)
1-Methyl-2-phenoxyethylamine / -1.63 / 359 / -1.90 (0.01) / -1.61 (0.01) / -1.66 (0.01) / -2.17 (0.01) / -1.91 (0.01) / -1.73 (0.01) / -2.02 (0.01) / -1.87 (0.01) / -2.15 (0.02) / -2.27 (0.01) / -1.78 (0.01)
1-Naphthoicacid / -2.98 / 360 / -3.83 (0.02) / -3.76 (0.01) / -3.83 (0.01) / -3.38 (0.02) / -3.68 (0.01) / -3.82 (0.01) / -3.96 (0.01) / -3.99 (0.01) / -3.98 (0.02) / -3.96 (0.02) / -3.88 (0.02)
1-Phenyl-2-propanol / -2.02 / 340 / -1.29 (0.01) / -1.44 (0.01) / -1.42 (0.01) / -1.32 (0.01) / -1.30 (0.01) / -1.34 (0.01) / -1.39 (0.01) / -1.43 (0.01) / -1.22 (0.01) / -1.34 (0.01) / -1.40 (0.01)
2,5-Pyridinedicarboxylicacid / -5.21 / 367 / -5.02 (0.02) / -5.03 (0.02) / -5.20 (0.02) / -5.16 (0.02) / -5.27 (0.02) / -5.01 (0.02) / -5.22 (0.02) / -5.24 (0.02) / -5.26 (0.02) / -5.25 (0.02) / -5.20 (0.02)
2-Aminobenzylalcohol / -2.63 / 375 / -2.57 (0.02) / -2.58 (0.02) / -2.77 (0.02) / -2.20 (0.02) / -2.58 (0.02) / -2.68 (0.02) / -2.39 (0.02) / -2.34 (0.02) / -2.59 (0.02) / -2.48 (0.02) / -2.41 (0.02)
2-Anisaldehyde / -2.03 / 364 / -1.82 (0.01) / -1.66 (0.01) / -1.54 (0.01) / -1.87 (0.01) / -1.79 (0.01) / -1.81 (0.01) / -1.88 (0.01) / -1.77 (0.01) / -1.98 (0.01) / -2.01 (0.01) / -1.84 (0.01)
2-Butoxypyridine / -1.16 / 371 / -1.33 (0.01) / -1.53 (0.01) / -1.59 (0.02) / -1.30 (0.01) / -1.38 (0.01) / -1.25 (0.01) / -1.22 (0.01) / -1.26 (0.01) / -1.47 (0.02) / -1.42 (0.02) / -1.57 (0.02)
2-Chlorophenoxyaceticacid / -2.93 / 344 / -3.96 (0.03) / -3.71 (0.02) / -4.28 (0.02) / -4.07 (0.03) / -4.25 (0.03) / -3.94 (0.03) / -3.50 (0.03) / -3.68 (0.03) / -3.60 (0.03) / -2.76 (0.03) / -3.99 (0.03)
2-Fluorobenzoicacid / -2.29 / 380 / -2.65 (0.02) / -2.75 (0.01) / -2.86 (0.01) / -2.67 (0.02) / -2.68 (0.02) / -2.74 (0.01) / -3.09 (0.01) / -2.96 (0.01) / -2.99 (0.01) / -3.15 (0.01) / -2.63 (0.02)
2-Fluoropropiophenone / -1.44 / 372 / -1.83 (0.01) / -1.74 (0.01) / -1.69 (0.01) / -1.75 (0.01) / -1.74 (0.01) / -1.63 (0.01) / -1.75 (0.02) / -1.78 (0.02) / -1.38 (0.01) / -1.43 (0.02) / -1.60 (0.01)
2-Furoicacid / -2.48 / 369 / -2.26 (0.02) / -2.40 (0.02) / -2.69 (0.02) / -2.25 (0.02) / -2.38 (0.02) / -2.61 (0.02) / -2.36 (0.02) / -2.26 (0.03) / -2.32 (0.02) / -2.20 (0.02) / -2.30 (0.02)
2-Hydroxyacetophenone / -1.78 / 389 / -2.21 (0.02) / -2.15 (0.02) / -1.64 (0.01) / -2.13 (0.02) / -2.24 (0.02) / -2.08 (0.02) / -1.81 (0.02) / -2.04 (0.01) / -2.13 (0.02) / -2.10 (0.02) / -2.18 (0.02)
2-Methyl-5-butylpyridine / -1.11 / 372 / -1.07 (0.02) / -1.10 (0.02) / -1.14 (0.01) / -1.19 (0.02) / -1.13 (0.02) / -0.99 (0.02) / -1.41 (0.02) / -1.32 (0.02) / -1.33 (0.02) / -1.26 (0.02) / -1.33 (0.02)
2-Naphtalenaceticacid / -3.57 / 353 / -3.82 (0.02) / -3.51 (0.02) / -3.69 (0.02) / -3.89 (0.02) / -3.45 (0.02) / -3.69 (0.02) / -3.45 (0.02) / -3.59 (0.02) / -3.63 (0.02) / -3.60 (0.02) / -3.64 (0.02)
2-Phenylpropionaldehyde / -1.69 / 371 / -1.16 (0.01) / -1.42 (0.01) / -1.35 (0.01) / -1.26 (0.01) / -1.48 (0.01) / -1.29 (0.01) / -1.60 (0.01) / -1.50 (0.01) / -1.56 (0.01) / -1.63 (0.01) / -1.19 (0.01)
2-Pyrazinecarboxylicacid / -4.07 / 361 / -3.00 (0.02) / -2.96 (0.01) / -3.02 (0.01) / -2.79 (0.02) / -2.78 (0.02) / -3.14 (0.02) / -2.95 (0.01) / -2.96 (0.01) / -3.01 (0.01) / -3.17 (0.02) / -2.94 (0.02)
2-Quinolinecarboxylicacid / -3.55 / 371 / -4.27 (0.01) / -4.13 (0.01) / -4.17 (0.01) / -4.24 (0.01) / -4.32 (0.01) / -4.25 (0.01) / -4.28 (0.01) / -4.59 (0.01) / -4.38 (0.01) / -4.45 (0.01) / -4.18 (0.01)
2-Thiophenaceticacid / -2.48 / 367 / -2.24 (0.02) / -2.38 (0.02) / -2.32 (0.01) / -2.21 (0.02) / -2.33 (0.02) / -1.72 (0.02) / -1.98 (0.02) / -2.36 (0.01) / -2.52 (0.02) / -2.27 (0.02) / -2.00 (0.02)
2-Thiophenmethanol / -2.18 / 369 / -1.62 (0.02) / -2.11 (0.02) / -1.81 (0.01) / -1.79 (0.02) / -1.91 (0.02) / -2.06 (0.02) / -2.03 (0.02) / -1.99 (0.02) / -1.35 (0.02) / -1.85 (0.01) / -1.76 (0.02)
2-Thiophenmethylamine / -1.4 / 350 / -1.59 (0.02) / -1.49 (0.01) / -1.59 (0.02) / -1.32 (0.02) / -1.24 (0.02) / -1.56 (0.02) / -1.53 (0.02) / -1.44 (0.02) / -1.61 (0.02) / -1.69 (0.01) / -1.64 (0.02)
3-Aminobenzoicacid / -3.73 / 346 / -3.20 (0.01) / -2.97 (0.01) / -3.17 (0.01) / -3.31 (0.01) / -3.09 (0.01) / -3.21 (0.01) / -3.10 (0.01) / -3.30 (0.01) / -3.07 (0.01) / -2.98 (0.01) / -3.26 (0.01)
3-Anisaldehyde / -2.09 / 363 / -2.11 (0.01) / -2.07 (0.01) / -1.97 (0.01) / -2.07 (0.01) / -2.04 (0.01) / -2.01 (0.01) / -1.99 (0.01) / -2.01 (0.01) / -2.02 (0.01) / -2.04 (0.01) / -2.00 (0.01)
3-Anisicacid / -2.58 / 377 / -2.46 (0.02) / -2.42 (0.02) / -2.60 (0.02) / -2.51 (0.02) / -2.49 (0.02) / -2.43 (0.01) / -2.34 (0.01) / -2.38 (0.01) / -2.47 (0.02) / -2.48 (0.02) / -2.43 (0.02)
3-Chlorobenzoicacid / -2.37 / 368 / -3.14 (0.01) / -2.96 (0.01) / -2.87 (0.01) / -3.18 (0.01) / -2.94 (0.02) / -3.00 (0.02) / -2.97 (0.01) / -3.13 (0.01) / -3.08 (0.02) / -3.13 (0.01) / -3.16 (0.02)
3-Hydroxy-4-methoxybenzoicacid / -4.37 / 370 / -3.24 (0.01) / -3.47 (0.01) / -3.50 (0.01) / -3.14 (0.01) / -3.23 (0.01) / -3.36 (0.01) / -3.26 (0.01) / -3.32 (0.01) / -3.26 (0.01) / -3.33 (0.01) / -3.16 (0.01)
3-Hydroxybenzoicacid / -3.31 / 339 / -3.25 (0.01) / -3.33 (0.01) / -3.16 (0.01) / -3.21 (0.01) / -3.33 (0.01) / -3.23 (0.01) / -3.22 (0.01) / -3.16 (0.01) / -3.34 (0.01) / -3.35 (0.01) / -3.34 (0.01)
3-Methoxyacetophenone / -1.99 / 342 / -2.72 (0.01) / -2.69 (0.01) / -2.87 (0.01) / -2.78 (0.01) / -2.76 (0.01) / -2.69 (0.01) / -2.59 (0.01) / -2.64 (0.01) / -2.73 (0.01) / -2.74 (0.01) / -2.68 (0.01)
3-Methoxybenzylacetate / -2.13 / 386 / -2.62 (0.02) / -2.64 (0.02) / -2.11 (0.02) / -2.58 (0.02) / -2.77 (0.02) / -2.55 (0.02) / -2.59 (0.02) / -2.18 (0.02) / -2.55 (0.02) / -2.63 (0.02) / -2.52 (0.02)
3-Phenoxytoluene / -2.01 / 369 / -2.15 (0.02) / -2.44 (0.02) / -2.42 (0.02) / -1.59 (0.03) / -2.18 (0.02) / -1.87 (0.02) / -2.02 (0.03) / -1.84 (0.02) / -2.50 (0.02) / -2.45 (0.02) / -2.32 (0.02)
3-Phenyl-1-propanol / -2.32 / 375 / -1.77 (0.01) / -2.12 (0.01) / -1.87 (0.01) / -1.85 (0.01) / -1.99 (0.01) / -1.72 (0.01) / -1.71 (0.01) / -1.73 (0.01) / -1.81 (0.01) / -1.89 (0.01) / -1.85 (0.01)
3-Phenyl-1-propylamine / -1.46 / 363 / -1.70 (0.01) / -1.55 (0.01) / -1.58 (0.01) / -1.74 (0.01) / -1.62 (0.01) / -1.76 (0.02) / -1.58 (0.02) / -1.67 (0.02) / -1.63 (0.02) / -1.66 (0.02) / -1.73 (0.01)
3-Phenylbutyraldehyde / -1.96 / 381 / -1.72 (0.02) / -1.61 (0.01) / -1.34 (0.01) / -1.95 (0.02) / -1.78 (0.01) / -1.78 (0.02) / -1.86 (0.02) / -1.76 (0.02) / -1.62 (0.02) / -1.69 (0.02) / -1.64 (0.02)
3-Quinolinecarboxylicacid / -4.41 / 377 / -3.84 (0.02) / -4.09 (0.01) / -4.09 (0.01) / -3.63 (0.02) / -3.92 (0.02) / -3.89 (0.01) / -3.95 (0.01) / -3.88 (0.02) / -4.04 (0.01) / -4.09 (0.01) / -3.93 (0.01)
3-Thiopheneaceticacid / -2.41 / 381 / -2.55 (0.02) / -2.61 (0.02) / -2.27 (0.02) / -2.72 (0.02) / -2.85 (0.02) / -2.61 (0.02) / -2.06 (0.02) / -2.39 (0.02) / -2.26 (0.02) / -2.10 (0.02) / -2.36 (0.02)
3-Toluicacid / -2.31 / 363 / -2.27 (0.01) / -2.24 (0.01) / -2.49 (0.01) / -2.59 (0.01) / -2.53 (0.01) / -2.46 (0.01) / -2.30 (0.01) / -2.40 (0.01) / -2.51 (0.01) / -2.51 (0.01) / -2.30 (0.01)
4-Acetoxybenzoicacid / -3.11 / 352 / -3.92 (0.02) / -3.52 (0.02) / -3.78 (0.01) / -4.11 (0.02) / -3.48 (0.02) / -4.17 (0.02) / -4.00 (0.02) / -4.16 (0.02) / -3.98 (0.02) / -4.15 (0.02) / -4.04 (0.02)
4-Aminobenzoicacid / -3.49 / 351 / -3.53 (0.02) / -3.53 (0.02) / -3.40 (0.02) / -3.48 (0.02) / -3.52 (0.01) / -3.54 (0.01) / -3.40 (0.01) / -3.77 (0.01) / -3.51 (0.01) / -3.50 (0.01) / -3.80 (0.01)
4-Anisaldehyde / -2.07 / 381 / -2.43 (0.01) / -2.32 (0.01) / -2.23 (0.01) / -2.42 (0.01) / -2.25 (0.01) / -2.38 (0.01) / -2.38 (0.01) / -2.32 (0.01) / -2.25 (0.01) / -2.28 (0.01) / -2.37 (0.01)
4-Anisicacid / -3.23 / 340 / -2.79 (0.01) / -2.90 (0.01) / -2.91 (0.01) / -2.79 (0.02) / -2.85 (0.01) / -2.82 (0.01) / -2.96 (0.01) / -2.96 (0.01) / -2.93 (0.01) / -2.93 (0.01) / -2.91 (0.01)
4-Carboxybenzaldehyde / -3.44 / 360 / -4.03 (0.01) / -3.96 (0.01) / -3.86 (0.01) / -4.08 (0.01) / -4.00 (0.01) / -3.98 (0.01) / -4.02 (0.01) / -3.86 (0.01) / -3.85 (0.01) / -3.78 (0.01) / -3.92 (0.01)
4-Chlorobenzoicacid / -3.09 / 363 / -2.89 (0.02) / -2.94 (0.01) / -2.81 (0.01) / -2.93 (0.02) / -2.80 (0.02) / -2.70 (0.02) / -2.60 (0.02) / -2.75 (0.02) / -2.84 (0.02) / -2.84 (0.02) / -2.83 (0.02)
4-Hydroxybenzoicacid / -3.53 / 367 / -3.69 (0.01) / -3.94 (0.01) / -3.61 (0.01) / -3.56 (0.01) / -3.77 (0.01) / -3.70 (0.01) / -3.77 (0.01) / -3.69 (0.01) / -3.81 (0.01) / -3.79 (0.01) / -3.74 (0.01)
4-Isopropylbenzaldehyde / -1.64 / 365 / -1.93 (0.01) / -1.92 (0.01) / -2.16 (0.01) / -2.11 (0.01) / -2.06 (0.01) / -2.00 (0.01) / -2.04 (0.01) / -1.90 (0.01) / -1.73 (0.01) / -1.73 (0.01) / -2.03 (0.01)
4-Methoxy-2-quinolinicacid / -4.62 / 347 / -3.98 (0.02) / -3.87 (0.02) / -3.97 (0.02) / -3.61 (0.02) / -3.89 (0.02) / -3.85 (0.02) / -3.64 (0.02) / -3.86 (0.02) / -3.76 (0.02) / -3.78 (0.02) / -3.60 (0.01)
4Quinolinecarboxylicacid / -4.52 / 368 / -3.36 (0.02) / -3.70 (0.01) / -3.62 (0.02) / -3.91 (0.01) / -3.76 (0.01) / -3.52 (0.02) / -4.02 (0.02) / -3.81 (0.02) / -3.53 (0.02) / -3.64 (0.02) / -3.57 (0.02)
4-t-Butylbenzoicacid / -2.76 / 353 / -2.91 (0.04) / -2.56 (0.03) / -2.73 (0.03) / -2.62 (0.03) / -2.48 (0.03) / -2.73 (0.03) / -2.73 (0.03) / -2.47 (0.04) / -2.63 (0.03) / -2.58 (0.03) / -2.79 (0.04)
6-Chloronicotinicacid / -3.1 / 383 / -3.17 (0.02) / -3.31 (0.02) / -3.33 (0.02) / -2.94 (0.02) / -3.28 (0.02) / -3.46 (0.02) / -3.16 (0.02) / -3.07 (0.02) / -3.24 (0.02) / -3.34 (0.02) / -3.13 (0.02)
6-Methoxyquinoline / -2.1 / 330 / -2.83 (0.02) / -2.85 (0.02) / -2.84 (0.01) / -2.85 (0.02) / -2.94 (0.02) / -2.92 (0.02) / -2.91 (0.02) / -2.87 (0.02) / -2.81 (0.02) / -2.85 (0.02) / -2.81 (0.02)
6-Quinolinecarboxylicacid / -4.67 / 365 / -4.16 (0.02) / -4.24 (0.01) / -4.06 (0.01) / -3.93 (0.01) / -4.16 (0.01) / -4.24 (0.01) / -4.06 (0.01) / -3.97 (0.01) / -4.06 (0.01) / -3.96 (0.01) / -4.18 (0.01)
8-Quinolinecarboxylicacid / -4.21 / 367 / -4.18 (0.02) / -4.15 (0.03) / -4.36 (0.02) / -4.50 (0.02) / -4.22 (0.03) / -4.35 (0.02) / -3.85 (0.02) / -4.15 (0.02) / -3.67 (0.01) / -3.63 (0.01) / -4.41 (0.02)
Benzoicacid / -2.32 / 376 / -2.36 (0.01) / -2.48 (0.01) / -2.47 (0.01) / -2.37 (0.01) / -2.46 (0.01) / -2.32 (0.01) / -2.42 (0.01) / -2.37 (0.01) / -2.44 (0.01) / -2.36 (0.01) / -2.30 (0.01)
Butylphenylether / -1.25 / 371 / -1.00 (0.01) / -1.17 (0.01) / -1.17 (0.01) / -1.06 (0.01) / -1.26 (0.01) / -1.05 (0.01) / -1.12 (0.01) / -1.10 (0.01) / -1.24 (0.01) / -1.33 (0.01) / -1.05 (0.01)
Butyrophenone / -1.72 / 378 / -1.35 (0.02) / -1.25 (0.01) / -1.35 (0.01) / -1.09 (0.02) / -1.28 (0.02) / -1.37 (0.02) / -1.05 (0.01) / -1.16 (0.02) / -1.28 (0.01) / -1.09 (0.01) / -1.12 (0.02)
Dibenzyl / -1.98 / 345 / -2.15 (0.02) / -2.48 (0.02) / -2.52 (0.02) / -2.06 (0.03) / -2.08 (0.03) / -1.83 (0.02) / -1.84 (0.03) / -1.89 (0.03) / -2.08 (0.03) / -1.98 (0.03) / -2.08 (0.02)
Ethyl-2-methylbenzoat / -1.48 / 380 / -1.02 (0.02) / -1.17 (0.02) / -1.59 (0.01) / -0.97 (0.01) / -1.04 (0.01) / -1.17 (0.01) / -1.17 (0.02) / -1.18 (0.01) / -1.21 (0.02) / -1.18 (0.01) / -1.37 (0.01)
Ethylcinnamate / -1.95 / 346 / -1.45 (0.02) / -1.40 (0.02) / -1.31 (0.02) / -1.52 (0.02) / -1.58 (0.02) / -1.64 (0.02) / -1.38 (0.02) / -1.13 (0.02) / -1.31 (0.02) / -1.18 (0.02) / -1.51 (0.02)
Ethylnicotinate / -1.53 / 357 / -2.07 (0.01) / -2.02 (0.01) / -2.30 (0.01) / -2.01 (0.02) / -1.98 (0.02) / -2.20 (0.01) / -2.20 (0.02) / -2.17 (0.01) / -1.87 (0.01) / -1.84 (0.01) / -1.91 (0.01)
Ethylsalicylate / -1.61 / 347 / -1.87 (0.02) / -1.93 (0.02) / -1.51 (0.01) / -1.93 (0.02) / -1.88 (0.02) / -1.76 (0.02) / -1.83 (0.02) / -1.75 (0.02) / -1.74 (0.02) / -1.80 (0.02) / -1.80 (0.01)
Furfurylalcohol / -1.86 / 374 / -2.58 (0.02) / -2.33 (0.02) / -2.46 (0.02) / -2.73 (0.02) / -2.39 (0.02) / -2.61 (0.02) / -2.46 (0.02) / -2.86 (0.02) / -2.24 (0.02) / -2.05 (0.02) / -2.33 (0.02)
Isophthalicacid / -3.99 / 363 / -4.45 (0.01) / -4.59 (0.01) / -4.41 (0.01) / -4.26 (0.02) / -4.52 (0.02) / -4.56 (0.01) / -4.53 (0.02) / -4.64 (0.01) / -4.50 (0.02) / -4.47 (0.02) / -4.53 (0.02)
Methoxymethylphenylsulphide / -1.68 / 410 / -1.30 (0.02) / -1.23 (0.02) / -1.37 (0.02) / -1.01 (0.02) / -1.06 (0.02) / -1.55 (0.02) / -1.59 (0.02) / -0.93 (0.02) / -0.79 (0.02) / -1.06 (0.02) / -1.02 (0.02)
Methyl-2-methoxybenzoate / -2.19 / 391 / -2.16 (0.02) / -2.50 (0.02) / -1.82 (0.01) / -1.70 (0.02) / -2.10 (0.02) / -1.73 (0.01) / -1.72 (0.02) / -1.98 (0.01) / -1.92 (0.01) / -1.80 (0.01) / -2.02 (0.01)
Methyl-4-t-butylbenzoate / -1.71 / 372 / -2.69 (0.02) / -2.49 (0.02) / -2.34 (0.02) / -2.61 (0.02) / -2.63 (0.02) / -2.56 (0.02) / -2.45 (0.02) / -2.76 (0.02) / -2.65 (0.02) / -2.51 (0.02) / -2.70 (0.03)
Methylbenzoate / -1.46 / 363 / -1.38 (0.01) / -1.24 (0.01) / -1.55 (0.01) / -1.42 (0.01) / -1.34 (0.01) / -1.37 (0.01) / -1.43 (0.01) / -1.46 (0.01) / -1.37 (0.01) / -1.31 (0.01) / -1.26 (0.01)
Methylparaben / -2.74 / 376 / -2.61 (0.01) / -2.67 (0.01) / -2.58 (0.01) / -2.48 (0.01) / -2.48 (0.01) / -2.63 (0.01) / -2.69 (0.01) / -2.60 (0.01) / -2.65 (0.01) / -2.60 (0.01) / -2.59 (0.01)
Methylsalicylate / -1.67 / 363 / -2.05 (0.01) / -2.07 (0.01) / -1.99 (0.01) / -2.18 (0.01) / -2.11 (0.01) / -2.04 (0.01) / -1.98 (0.01) / -1.94 (0.01) / -2.14 (0.01) / -2.16 (0.01) / -2.13 (0.01)
Nicotinicacid / -3.76 / 360 / -3.24 (0.02) / -2.87 (0.02) / -3.75 (0.02) / -3.32 (0.02) / -2.78 (0.02) / -3.04 (0.02) / -3.60 (0.02) / -2.87 (0.02) / -3.05 (0.02) / -3.11 (0.02) / -3.35 (0.02)
Phenethylamine / -1.26 / 369 / -1.82 (0.02) / -1.52 (0.01) / -1.65 (0.01) / -1.50 (0.01) / -1.33 (0.01) / -1.72 (0.01) / -1.58 (0.01) / -1.55 (0.01) / -1.49 (0.01) / -1.29 (0.01) / -1.64 (0.01)
Phenetole / -1.11 / 371 / -0.85 (0.01) / -1.11 (0.02) / -1.09 (0.02) / -0.99 (0.01) / -1.32 (0.02) / -0.85 (0.01) / -1.00 (0.02) / -0.96 (0.01) / -1.04 (0.01) / -0.95 (0.01) / -0.90 (0.01)
Phenoxyaceticacid / -2.46 / 367 / -2.58 (0.01) / -2.96 (0.01) / -2.58 (0.01) / -2.66 (0.01) / -2.85 (0.01) / -2.57 (0.01) / -2.79 (0.01) / -2.43 (0.01) / -2.91 (0.01) / -2.84 (0.01) / -2.97 (0.01)
Phenylacetate / -1.65 / 366 / -1.76 (0.02) / -1.04 (0.01) / -1.41 (0.01) / -1.45 (0.02) / -1.00 (0.01) / -1.67 (0.02) / -1.53 (0.03) / -1.80 (0.02) / -1.48 (0.02) / -1.64 (0.03) / -1.81 (0.02)
Picolinicacid / -3.28 / 377 / -3.11 (0.02) / -3.11 (0.01) / -3.15 (0.02) / -3.09 (0.02) / -3.19 (0.02) / -3.07 (0.01) / -3.13 (0.02) / -3.07 (0.02) / -3.16 (0.01) / -3.12 (0.01) / -3.17 (0.02)
Propylparaben / -2.72 / 395 / -2.41 (0.01) / -2.51 (0.01) / -2.38 (0.01) / -2.32 (0.01) / -2.27 (0.01) / -2.46 (0.01) / -2.48 (0.01) / -2.40 (0.01) / -2.44 (0.01) / -2.62 (0.01) / -2.40 (0.01)
Salicylicacid / -2.57 / 373 / -3.04 (0.01) / -3.13 (0.01) / -2.89 (0.01) / -3.14 (0.01) / -3.11 (0.01) / -3.02 (0.01) / -3.00 (0.01) / -2.97 (0.01) / -3.20 (0.01) / -3.27 (0.01) / -3.07 (0.01)
Terephthalicacid / -5.14 / 355 / -4.29 (0.01) / -4.39 (0.01) / -4.46 (0.01) / -4.41 (0.01) / -4.41 (0.01) / -4.32 (0.01) / -4.40 (0.01) / -4.45 (0.01) / -4.35 (0.01) / -4.34 (0.01) / -4.29 (0.01)
PPARγ agonists
These compounds and their reference values are all taken from Rücker et al.’s [23] article.The property used in the prediction is pKi for PPARγ. The numbers given in the table are the ones used by Rücker et al. in their article. The total number of compounds has been reduced to 12 to focus on a sub-group of all the compounds with a similar molecular skeleton.
Table A3: The compound number according to Rücerk et al. [23], and their pKi for PPARγ.
No. / pki for PPARγ / # / B3LYP / HF / PM3 / AM1 / MM3* / MMFF94s6-31G(d,p) / 6-31G / STO-3G / 6-31G(d,p) / 6-31G / STO-3G / ε = 1 / ε = 80
78 / 8.68 / 366 / 9.29 (0.02) / 9.09 (0.03) / 9.02 (0.02) / 9.20 (0.02) / 9.15 (0.02) / 9.40 (0.03) / 9.26 (0.02) / 9.38 (0.03) / 9.79 (0.03) / 9.88 (0.03) / 9.43 (0.03)
87 / 8.74 / 325 / 8.19 (0.02) / 7.64 (0.02) / 7.78 (0.02) / 8.08 (0.02) / 8.55 (0.02) / 8.31 (0.02) / 8.32 (0.02) / 8.42 (0.02) / 8.38 (0.03) / 8.26 (0.02) / 8.01 (0.02)
93 / 8.62 / 347 / 8.13 (0.02) / 8.84 (0.03) / 8.53 (0.03) / 8.47 (0.02) / 8.58 (0.02) / 8.38 (0.03) / 8.40 (0.02) / 8.45 (0.02) / 8.32 (0.03) / 8.43 (0.03) / 8.27 (0.03)
94 / 9.01 / 344 / 8.35 (0.02) / 8.23 (0.01) / 8.28 (0.02) / 8.33 (0.02) / 8.26 (0.02) / 8.18 (0.02) / 8.17 (0.02) / 7.93 (0.01) / 8.28 (0.02) / 8.29 (0.02) / 8.22 (0.02)
149 / 5.68 / 358 / 5.63 (0.01) / 5.56 (0.01) / 5.41 (0.01) / 5.49 (0.02) / 5.78 (0.02) / 5.44 (0.02) / 5.49 (0.01) / 5.46 (0.01) / 5.84 (0.02) / 5.72 (0.01) / 5.74 (0.01)
151 / 5.59 / 354 / 6.26 (0.01) / 6.20 (0.01) / 6.34 (0.01) / 6.33 (0.02) / 6.34 (0.01) / 6.57 (0.01) / 6.24 (0.01) / 6.37 (0.01) / 6.50 (0.01) / 6.47 (0.01) / 6.37 (0.02)
153 / 6.55 / 357 / 6.95 (0.01) / 7.00 (0.01) / 6.84 (0.01) / 6.88 (0.01) / 6.65 (0.01) / 6.66 (0.01) / 7.23 (0.01) / 6.91 (0.01) / 6.89 (0.01) / 6.99 (0.01) / 7.09 (0.01)
154 / 6.32 / 348 / 6.87 (0.01) / 6.86 (0.01) / 6.91 (0.01) / 6.94 (0.01) / 6.81 (0.01) / 6.91 (0.01) / 6.92 (0.01) / 6.89 (0.01) / 6.80 (0.01) / 6.79 (0.01) / 6.87 (0.01)
155 / 6.8 / 351 / 6.67 (0.01) / 6.53 (0.01) / 6.52 (0.01) / 6.60 (0.01) / 6.51 (0.01) / 6.53 (0.01) / 6.59 (0.01) / 6.46 (0.01) / 6.42 (0.01) / 6.50 (0.01) / 6.56 (0.01)
156 / 6.07 / 346 / 5.74 (0.01) / 5.81 (0.01) / 5.86 (0.01) / 5.75 (0.01) / 5.80 (0.01) / 5.95 (0.01) / 5.74 (0.01) / 6.00 (0.01) / 5.73 (0.01) / 5.79 (0.01) / 5.73 (0.01)
157 / 6.44 / 363 / 6.37 (0.01) / 6.30 (0.01) / 6.40 (0.01) / 6.41 (0.01) / 6.53 (0.01) / 6.44 (0.01) / 6.29 (0.01) / 6.59 (0.01) / 6.44 (0.01) / 6.33 (0.01) / 6.35 (0.01)
158 / 6.01 / 363 / 6.66 (0.01) / 6.72 (0.01) / 6.96 (0.01) / 6.66 (0.01) / 7.05 (0.02) / 7.01 (0.01) / 6.86 (0.01) / 6.93 (0.01) / 6.91 (0.01) / 6.83 (0.01) / 6.83 (0.01)
Page 1 of 21
Supplementary Material – Part II
The following tables are the results from the Games-Howell test which was performed on the bootstrap samples between the 11 different energy evaluation methods. This means that 1000 bootstrap drawings for each energy evaluation have been compared, with the p-value corrected by the Bonferroni correction. The Games-Howell test is a pairwise test investigating if the q2-values derived from two energy evaluation methods are significantly different or not. Table A4 shows the results for the toxicological compounds, Table A5 for the aromatic compounds and Table A6 for the PPARγ agonists.
Table A4: Results from the Games-Howell test on the bootstrap samples for the toxicological data. (***: p < 0.001, **: 0.001 < p < 0.01, *: 0.01 < p < 0.05, (*): 0.05 < p < 0.1)
B3LYP/6-31G / B3LYP/STO-3G / HF/6-31G(d,p) / HF/6-31G / HF/STO-3G / PM3 / AM1 / MM3*-1 / MM3*-80 / MMFF94sB3LYP/6-31G(d,p) / (*) / - / (*) / - / *** / *** / *** / - / - / ***
B3LYP/6-31G / * / - / - / - / *** / *** / ** / *** / ***
B3LYP/STO-3G / * / * / - / *** / *** / *** / - / - / ***
HF/6-31G(d,p) / - / * / - / - / *** / *** / * / *** / ***
HF/6-31G / - / - / - / - / *** / *** / - / * / ***
HF/STO-3G / - / *** / - / - / *** / ** / *** / *** / -
PM3 / *** / *** / *** / *** / *** / - / *** / *** / ***
AM1 / *** / *** / *** / *** / ** / - / *** / *** / -
MM3*-1 / ** / - / * / - / *** / *** / *** / - / ***
MM3*-80 / *** / - / *** / ** / *** / *** / *** / - / ***
MMFF94s / *** / *** / *** / *** / - / *** / - / *** / ***
Table A5: Results from the Games-Howell test on the bootstrap samples for the aromatic data. (***: p < 0.001, **: 0.001 < p < 0.01, *: 0.01 < p < 0.05, (*): 0.05 < p < 0.1)
B3LYP/6-31G / B3LYP/STO-3G / HF/6-31G(d,p) / HF/6-31G / HF/STO-3G / PM3 / AM1 / MM3*-1 / MM3*-80 / MMFF94sB3LYP/6-31G(d,p) / *** / *** / *** / - / - / - / * / - / - / -
B3LYP/6-31G / - / *** / *** / *** / *** / *** / *** / *** / ***
B3LYP/STO-3G / - / *** / *** / *** / *** / *** / *** / *** / ***
HF/6-31G(d,p) / *** / *** / *** / *** / *** / - / *** / *** / (*)
HF/6-31G / *** / *** / *** / - / - / * / - / - / -
HF/STO-3G / *** / *** / *** / - / - / *** / - / * / ***
PM3 / *** / *** / *** / - / - / - / - / - / -
AM1 / *** / *** / - / * / *** / - / *** / - / -
MM3*-1 / *** / *** / *** / - / - / - / *** / * / ***
MM3*-80 / *** / *** / *** / - / * / - / - / * / -
MMFF94s / *** / *** / (*) / - / *** / - / - / *** / -
Table A6: Results from the Games-Howell test on the bootstrap samples for the PPAR agonists. (***: p < 0.001, **: 0.001 < p < 0.01, *: 0.01 < p < 0.05, (*): 0.05 < p < 0.1)
B3LYP/6-31G / B3LYP/STO-3G / HF/6-31G(d,p) / HF/6-31G / HF/STO-3G / PM3 / AM1 / MM3*-1 / MM3*-80 / MMFF94sB3LYP/6-31G(d,p) / *** / *** / - / - / *** / *** / *** / *** / *** / ***
B3LYP/6-31G / - / *** / *** / * / - / - / *** / *** / -
B3LYP/STO-3G / - / *** / *** / - / - / - / *** / *** / -
HF/6-31G(d,p) / *** / *** / - / *** / *** / *** / *** / *** / ***
HF/6-31G / *** / *** / - / *** / *** / *** / *** / *** / ***
HF/STO-3G / * / - / *** / *** / - / - / - / - / -
PM3 / - / - / *** / *** / - / - / - / - / -
AM1 / - / - / *** / *** / - / - / - / *** / -
MM3*-1 / *** / *** / *** / *** / - / - / - / - / -
MM3*-80 / *** / *** / *** / *** / - / - / *** / - / -
MMFF94s / - / - / *** / *** / - / - / - / - / -
Page 1 of 21
Supplementary Material – Part III
The total calculation times for the 11 different energy evaluation methods are given in Table A7.
Table A7: Calculating times for the 11 different energy evaluation methods for the three datasets given in days (d), hours (h), minutes (m) and seconds (s).
Method / Toxicological / Aromatic / PPARγ agonistsB3LYP/6-31G(d,p) 1) / 20d 5h 37m 44.7s / 4d 11h 12m 2.1s / 58d 5h 47m 4.9s
B3LYP/6-31G 1) / 6d 1h 31m 36.2s / 1d 11h 55m 4.1s / 19d 23h 34m 3.0s
B3LYP/STO-3G 1) / 3d 12h 26m 23.9s / 0d 23h 13m 54.5s / 8d 14h 59m 45.1s
HF/6-31G(d,p) 1) / 9d 22h 33m 20.4s / 2d 20h 2h 1.6s / 27d 3h 39m 7.8s
HF/6-31G 1) / 1d 13h 19m 46.3s / 0d 8h 53m 4.7s / 6d 12h 6m 0.1s
HF/STO-3G 1) / 0d 10h 3m 41.3s / 0d 3h 36m 31.4s / 1d 14h 8m 2.0s
PM3 1) / 0d 3h 50m 49.0s / 0d 1h 35m 42.1s / 0d 1h 5m 55.1s
AM1 1) / 0d 3h 32m 56.9s / 0d 1h 31m 12.5s / 0d 1h 12m 1.5s
MM3*-1 2) / 0d 0h 0m 9.7s / 0d 0h 0m 4.6s / 0d 0h 0m 26.7s
MM3*-80 2) / 0d 0h 0m 11.5s / 0d 0h 0m 3.3s / 0d 0h 0m 29.8s
MMFF94s 2) / 0d 0h 0m 12.3s / 0d 0h 0m 4.3s / 0d 0h 0m 31.2s
- Calculated using Gaussian 98 on a P4/ 3.2GHz computer running under Ubuntu 6.10 Edgy Eft.
- Calculated using Macromodel 9.11 on a P4/ 3.8GHz computer running under Ubuntu 5.10 Breezy Badger.
Page 1 of 21