10967/181 - QDB Compounds

QsarDB Repository

Gramatica, P.; Chirico, N.; Papa, E.; Cassani, S.; Kovarich, S. QSARINS: A new software for the development, analysis, and validation of QSAR MLR models. Journal of Computational Chemistry 2013, 34, 2121–2132.

Compound

ID:136
Name:dimethyl benzene-1,2-dicarboxylate
Description:Original non-IUPAC name was: 1,2-benzenedicarboxylic acid, dimethyl ester
Labels:Validation
CAS:131-11-3
InChi Code:InChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3

Properties

PBT_Index: PBT Index i

ValueSource or prediction
0.14

experimental value

0.047

Eq1: Full model (Training set)

-0.04

Eq2: Split model (Validation set)

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