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:232
Name:2,4,5,6-Tetrachloroanisole
Description:
Labels:
CAS:938-22-7
InChi Code:InChI=1S/C7H4Cl4O/c1-12-7-4(9)2-3(8)5(10)6(7)11/h2H,1H3

Properties

MlogP: Measured octanol/water partition coefficient as logP

ValueSource or prediction
5.75

experimental value

logSobs: Aqueous solubility as logS [mol/L]

ValueSource or prediction
-5.13

experimental value

-4.42

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