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:387
Name:Hexyl-4-aminobenzoate
Description:
Labels:
CAS:13476-55-6
InChi Code:InChI=1S/C13H19NO2/c1-2-3-4-5-10-16-13(15)11-6-8-12(14)9-7-11/h6-9H,2-5,10,14H2,1H3

Properties

MlogP: Measured octanol/water partition coefficient as logP

ValueSource or prediction
3.95

experimental value

logSobs: Aqueous solubility as logS [mol/L]

ValueSource or prediction
-3.95

experimental value

-3.91

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