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:555
Name:Benzoin
Description:
Labels:
CAS:579-44-2
InChi Code:InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H

Properties

MlogP: Measured octanol/water partition coefficient as logP

ValueSource or prediction
2.13

experimental value

logSobs: Aqueous solubility as logS [mol/L]

ValueSource or prediction
-2.85

experimental value

-2.97

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

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