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:155
Name:butyl formate
Description:Original non-IUPAC name was: formic acid, butyl ester
Labels:Training
CAS:592-84-7
InChi Code:InChI=1S/C5H10O2/c1-2-3-4-7-5-6/h5H,2-4H2,1H3

Properties

PBT_Index: PBT Index i

ValueSource or prediction
-1.32

experimental value

-1.387

Eq1: Full model (Training set)

-1.421

Eq2: Split model (Training set)

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