10967/135 - QDB Compounds

QsarDB Repository

Gramatica, P.; Giani, E.; Papa, E. Statistical external validation and consensus modeling: A QSPR case study for Koc prediction. J. Mol. Graph. Model. 2007, 25, 6, 755–766.

Compound

ID:163
Name:Ethyl Phenylacetate
Description:
Labels:Training
CAS:101-97-3
InChi Code:InChI=1/C10H12O2/c1-2-12-10(11)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
1.9

experimental value

2.01

Eq1: Best externally predictive model (Training set)

2.04

Eq2: Full model, including all data (Training set)

2.22

Tab2-9: Correlation with logKow (Training set)

2.2

Tab2-10: Correlation with logSw (Training set)

2.32

Tab2-11: logKow and aromaticity (Training set)

2.27

Tab2-12: logSw and aromaticity (Training set)

Links to External Resources