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:224
Name:Hexylbenzene
Description:
Labels:
CAS:1077-16-3
InChi Code:InChI=1S/C12H18/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,2-4,6,9H2,1H3

Properties

MlogP: Measured octanol/water partition coefficient as logP

ValueSource or prediction
5.52

experimental value

logSobs: Aqueous solubility as logS [mol/L]

ValueSource or prediction
-5.21

experimental value

-4.79

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

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