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:182
Name:Hexanoic acid
Description:
Labels:training, Organic_acids
CAS:142-62-1
InChi Code:InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)

Properties

logKoc: Logarithm of soil sorption coefficient i

ValueSource or prediction
1.46

experimental value

1.7

Eq1: Linear correlation with logP (Training set)

1.77

Eq2: Non-linear regression model (Training set)

1.37

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

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