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:744
Name:Coumarin
Description:
Labels:
CAS:91-64-5
InChi Code:InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H

Properties

MlogP: Measured octanol/water partition coefficient as logP

ValueSource or prediction
1.39

experimental value

logSobs: Aqueous solubility as logS [mol/L]

ValueSource or prediction
-1.73

experimental value

-1.36

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

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