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:69
Name:(1-methylethyl)benzene
Description:
Labels:Validation
CAS:98-82-8
InChi Code:InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3

Properties

PBT_Index: PBT Index i

ValueSource or prediction
0.29

experimental value

-0.152

Eq1: Full model (Training set)

-0.118

Eq2: Split model (Validation set)

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