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:328
Name:1,3-Dimethylnaphthalene
Description:
Labels:
CAS:575-41-7
InChi Code:InChI=1S/C12H12/c1-9-7-10(2)12-6-4-3-5-11(12)8-9/h3-8H,1-2H3

Properties

MlogP: Measured octanol/water partition coefficient as logP

ValueSource or prediction
4.42

experimental value

logSobs: Aqueous solubility as logS [mol/L]

ValueSource or prediction
-4.29

experimental value

-3.81

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

Links to External Resources