10967/159 - QDB Compounds

QsarDB Repository

Wen, Y.; Su, L. M.; Qin, W. C.; Fu, L.; He, J.; Zhao, Y. H. Linear and non-linear relationships between soil sorption and hydrophobicity: Model, validation and influencing factors. Chemosphere 2012, 86, 634–640.

Compound

ID:38
Name:Ethyl pentanoate
Description:
Labels:training, Esters
CAS:539-82-2
InChi Code:InChI=1S/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
1.97

experimental value

2.14

Eq1: Linear correlation with logP (Training set)

2.10

Eq2: Non-linear regression model (Training set)

1.73

Eq3: Non-linear regression model with correction factors (Training set)

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