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:141
Name:hexanoic acid
Description:
Labels:Training
CAS:142-62-1
InChi Code:InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)

Properties

PBT_Index: PBT Index i

ValueSource or prediction
-1.03

experimental value

-1.802

Eq1: Full model (Training set)

-1.869

Eq2: Split model (Training set)

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