Gramatica, P.; Cassani, S.; Chirico, N. QSARINS-chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS. J. Comput. Chem. 2014, 35, 1036–1044.
Compound
| ID: | 667 | |
|---|---|---|
| Name: | 1,2-dihexyl benzene-1,2-dicarboxylate | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Di-n-hexyl phthalate | |
| Labels: | ||
| CAS: | 84-75-3 | |
| InChi Code: | InChI=1S/C20H30O4/c1-3-5-7-11-15-23-19(21)17-13-9-10-14-18(17)20(22)24-16-12-8-6-4-2/h9-10,13-14H,3-8,11-12,15-16H2,1-2H3 |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 4.72 |
experimental value |
| 3.3287 |
Tab2.Model_2: logKoc (Training set) |