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:378
Name:Pentamethylbenzene
Description:
Labels:
CAS:700-12-9
InChi Code:InChI=1S/C11H16/c1-7-6-8(2)10(4)11(5)9(7)3/h6H,1-5H3

Properties

MlogP: Measured octanol/water partition coefficient as logP

ValueSource or prediction
4.56

experimental value

logSobs: Aqueous solubility as logS [mol/L]

ValueSource or prediction
-4

experimental value

-4.28

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

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