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:42
Name:Benzo(k)fluoranthene
Description:
Labels:
CAS:207-08-9
InChi Code:InChI=1S/C20H12/c1-2-6-15-12-19-17-10-4-8-13-7-3-9-16(20(13)17)18(19)11-14(15)5-1/h1-12H

Properties

MlogP: Measured octanol/water partition coefficient as logP

ValueSource or prediction
6.11

experimental value

logSobs: Aqueous solubility as logS [mol/L]

ValueSource or prediction
-8.49

experimental value

-7.53

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

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