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:312
Name:Ethyl pentanoate
Description:
Labels:Training
CAS:539-82-2
InChi Code:InChI=1/C7H14O2/c1-3-5-6-7(8)9-4-2/h3-6H2,1-2H3

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
2

experimental value

1.09

Eq1: Best externally predictive model (Training set)

1.19

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

2.24

Tab2-9: Correlation with logKow (Training set)

1.94

Tab2-10: Correlation with logSw (Training set)

1.93

Tab2-11: logKow and aromaticity (Training set)

1.72

Tab2-12: logSw and aromaticity (Training set)

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