Table 1.
Out-of-sample predictions for solvent splits.
| ML-PCM/COSMO-RS(B3LYP) | ML-PCM/COSMO-RS(DSD-PBEP86) | ||||
|---|---|---|---|---|---|
| Solvent | Nr. Samples | MUE (solvent included) | MUE (solvent excluded) | MUE (solvent included) | MUE (solvent excluded) |
| Water | 261 | 0.13921 | 0.53856 | 0.12724 | 0.52107 |
| n-Octanol | 199 | 0.21116 | 0.40528 | 0.19416 | 0.34079 |
| n-Hexadecane | 184 | 0.47931 | 0.63312 | 0.42914 | 0.38652 |
| Chloroform | 102 | 0.2962 | 0.33126 | 0.27975 | 0.28894 |
| CycloHexane | 88 | 0.27941 | 0.30729 | 0.30521 | 0.35877 |
| CarbonTetraChloride | 73 | 0.37704 | 0.38958 | 0.30407 | 0.31146 |
| Benzene | 71 | 0.21953 | 0.24581 | 0.37323 | 0.52627 |
| DiethylEther | 66 | 0.23975 | 0.29187 | 0.22181 | 0.22156 |
| Heptane | 64 | 0.41215 | 0.4795 | 0.2033 | 0.19233 |
| n-Hexane | 57 | 0.19548 | 0.19648 | 0.28332 | 0.3775 |
| Toluene | 49 | 0.22219 | 0.20023 | 0.31435 | 0.33986 |
| Xylene-mixture | 46 | 0.25694 | 0.22309 | 0.27209 | 0.27789 |
| DiChloroEthane | 37 | 0.38469 | 0.49085 | 0.22075 | 0.28748 |
| n-Decane | 37 | 0.21171 | 0.25761 | 0.15559 | 0.17148 |
| ChloroBenzene | 36 | 0.2183 | 0.2374 | 0.20119 | 0.22425 |
| n-Octane | 35 | 0.13265 | 0.13455 | 0.17431 | 0.19447 |
| 2,2,4-TriMethylPentane | 32 | 0.2097 | 0.20388 | 0.23426 | 0.23618 |
| EthylBenzene | 27 | 0.20878 | 0.23166 | 0.20471 | 0.24331 |
| BromoBenzene | 24 | 0.16054 | 0.22188 | 0.13648 | 0.18478 |
| Decalin-mixture | 24 | 0.39408 | 0.44484 | 0.31164 | 0.33004 |