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:158
Name:pentyl acetate
Description:Original non-IUPAC name was: acetic acid, pentyl ester
Labels:Validation
CAS:628-63-7
InChi Code:InChI=1S/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3

Properties

PBT_Index: PBT Index i

ValueSource or prediction
-0.9

experimental value

-1.431

Eq1: Full model (Training set)

-1.487

Eq2: Split model (Validation set)

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