10967/188 - QDB Compounds

QsarDB Repository

Ran, Y.; He, Y.; Yang, G.; Johnson, J. L. H.; Yalkowsky, S. H. Estimation of aqueous solubility of organic compounds by using the general solubility equation. Chemosphere 2002, 48, 487–509.

Compound

ID:870
Name:4-Methylcyclohexanol
Description:
Labels:
CAS:589-91-3
InChi Code:InChI=1S/C7H14O/c1-6-2-4-7(8)5-3-6/h6-8H,2-5H2,1H3

Properties

MlogP: Measured octanol/water partition coefficient as logP

ValueSource or prediction
1.79

experimental value

logSobs: Aqueous solubility as logS [mol/L]

ValueSource or prediction
-0.88

experimental value

-1.29

Eq.1: General solubility equation (Test set to verify GSE)

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