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:645
Name:Isopropyl tert-butyl ether
Description:
Labels:
CAS:17348-59-3
InChi Code:InChI=1S/C7H16O/c1-6(2)8-7(3,4)5/h6H,1-5H3

Properties

MlogP: Measured octanol/water partition coefficient as logP

ValueSource or prediction
1.52

experimental value

logSobs: Aqueous solubility as logS [mol/L]

ValueSource or prediction
-2.37

experimental value

-0.99

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