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:499
Name:3,4-Dichloronitrobenzene
Description:
Labels:
CAS:99-54-7
InChi Code:InChI=1S/C6H3Cl2NO2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H

Properties

MlogP: Measured octanol/water partition coefficient as logP

ValueSource or prediction
3.12

experimental value

logSobs: Aqueous solubility as logS [mol/L]

ValueSource or prediction
-3.2

experimental value

-2.85

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

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