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: | 666 | |
|---|---|---|
| Name: | 1,2-bis(2-methylpropyl) benzene-1,2-dicarboxylate | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Diisobutyl phthalate | |
| Labels: | ||
| CAS: | 84-69-5 | |
| InChi Code: | InChI=1S/C16H22O4/c1-11(2)9-19-15(17)13-7-5-6-8-14(13)16(18)20-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3 |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 3.14 |
experimental value |
| 2.7171 |
Tab2.Model_2: logKoc (Training set) |