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:465
Name:1,4-Dinitrobenzene
Description:
Labels:
CAS:100-25-4
InChi Code:InChI=1S/C6H4N2O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H

Properties

MlogP: Measured octanol/water partition coefficient as logP

ValueSource or prediction
1.47

experimental value

logSobs: Aqueous solubility as logS [mol/L]

ValueSource or prediction
-3.39

experimental value

-2.61

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

Links to External Resources