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:539
Name:Ethyl cinnamate
Description:
Labels:
CAS:103-36-6
InChi Code:InChI=1S/C11H12O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8+

Properties

MlogP: Measured octanol/water partition coefficient as logP

ValueSource or prediction
2.99

experimental value

logSobs: Aqueous solubility as logS [mol/L]

ValueSource or prediction
-3

experimental value

-2.64

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

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