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:81
Name:Chrysene
Description:
Labels:
CAS:218-01-9
InChi Code:InChI=1S/C18H12/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1-12H

Properties

MlogP: Measured octanol/water partition coefficient as logP

ValueSource or prediction
5.81

experimental value

logSobs: Aqueous solubility as logS [mol/L]

ValueSource or prediction
-7.58

experimental value

-7.47

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

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