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:382
Name:2,6-Dichlorobenzonitrile
Description:
Labels:
CAS:1194-65-6
InChi Code:InChI=1S/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H

Properties

MlogP: Measured octanol/water partition coefficient as logP

ValueSource or prediction
2.74

experimental value

logSobs: Aqueous solubility as logS [mol/L]

ValueSource or prediction
-3.98

experimental value

-3.43

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

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