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:140
Name:ethyl ethanoate
Description:Original non-IUPAC name was: acetic acid ethyl ester
Labels:Validation
CAS:141-78-6
InChi Code:InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3

Properties

PBT_Index: PBT Index i

ValueSource or prediction
-1.04

experimental value

-1.409

Eq1: Full model (Training set)

-1.454

Eq2: Split model (Validation set)

Links to External Resources