Prediction Accuracy by Chemical Class
Correlation of experimental logS with calculated logS values for several classes of chemical compounds is presented below.
Calculations were carried out using ACD/Solubility DB 5.0, without melting point. Accuracy of calculations is further improved in version 6.0, 7.0, 8.0, and 9.0 (see "What's New" link for details).
| |
Number of
compounds |
Std
Dev |
R,
correlation |
| All compounds |
993 |
0.58 |
0.957 |
| Monofunctional Aromatic, Aliphatic, and Unsaturated compounds |
223 |
0.34 |
0.971 |
| Hydrocarbons |
68 |
0.31 |
0.971 |
| Aliphatic and unsaturated hydrocarbons |
31 |
0.19 |
0.982 |
| Aromatic hydrocarbons |
37 |
0.39 |
0.960 |
| Nonfused aromatics |
19 |
0.21 |
0.975 |
| Fused aromatics |
18 |
0.52 |
0.921 |
| Halogenated hydrocarbons |
150 |
0.42 |
0.985 |
| Chlorinated hydrocarbons |
99 |
0.44 |
0.984 |
| Chlorinated aliphatic and unsaturated hydrocarbons |
36 |
0.32 |
0.970 |
| Chlorinated aromatic hydrocarbons |
58 |
0.45 |
0.971 |
| Polychlorinated biphenyls |
44 |
0.43 |
0.954 |
| Nitrocompounds |
16 |
0.49 |
0.918 |
| Steroids |
47 |
0.51 |
0.769 |
| Ketones |
27 |
0.38 |
0.976 |
| Esters |
47 |
0.40 |
0.969 |
| Alcohols and phenols |
87 |
0.34 |
0.969 |
| Mono- and diacids |
27 |
0.40 |
0.950 |
| N- and C-containing compounds |
90 |
0.66 |
0.941 |
Amines and anilines (including hydrazines and
anilines with polyaromatic system) |
43 |
0.54 |
0.960 |
Heteroaromatic N-containing compounds
(including pyridines, pteridines, pyrroles,
diazines, di- and triazoles ) |
33 |
0.47 |
0.974 |
| Sugars and carbohydrates |
8 |
0.56 |
0.832 |
| All amide-containing compounds (heteroatoms and more complex functional groups containing NHCO fragment also allowed) |
136 |
0.65 |
0.914 |
| Ureas |
9 |
0.56 |
0.967 |
| Mono- and di- amides and carbamates |
29 |
0.58 |
0.919 |
| Phosphoroorganics (mainly pesticides) |
20 |
0.60 |
0.925 |
|
