10967/177 - QDB Compounds

QsarDB Repository

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:973
Name:1,4-bis[(2S)-2-ethylhexyl] benzene-1,4-dicarboxylate
Description:IUPAC names and InChI codes were generated with InstantJChem Original name was: Bis(2-ethylhexyl) terephthalate
Labels:
CAS:6422-86-2
InChi Code:InChI=1S/C24H38O4/c1-5-9-11-19(7-3)17-27-23(25)21-13-15-22(16-14-21)24(26)28-18-20(8-4)12-10-6-2/h13-16,19-20H,5-12,17-18H2,1-4H3/t19-,20-/m0/s1

Properties

M2.logKoc: Soil sorption coefficient as log(Koc) i

ValueSource or prediction
4.16

experimental value

4.1389

Tab2.Model_2: logKoc (Training set)