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:885
Name:Malonic acid, diethyl ester
Description:
Labels:
CAS:105-53-3
InChi Code:InChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3

Properties

MlogP: Measured octanol/water partition coefficient as logP

ValueSource or prediction
0.96

experimental value

logSobs: Aqueous solubility as logS [mol/L]

ValueSource or prediction
-0.82

experimental value

-0.63

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

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