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:21
Name:Coronene
Description:
Labels:
CAS:191-07-1
InChi Code:InChI=1S/C24H12/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19/h1-12H

Properties

logSobs: Aqueous solubility as logS [mol/L]

ValueSource or prediction
-9.38

experimental value

-10.67

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

Links to External Resources