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:154
Name:2-propenyl acetate
Description:Original non-IUPAC name was: acetic acid, 2-propenyl ester
Labels:Training
CAS:591-87-7
InChi Code:InChI=1S/C5H8O2/c1-3-4-7-5(2)6/h3H,1,4H2,2H3

Properties

PBT_Index: PBT Index i

ValueSource or prediction
-1.34

experimental value

-1.196

Eq1: Full model (Training set)

-1.244

Eq2: Split model (Training set)