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:857
Name:Methylbutyl ether
Description:
Labels:
CAS:628-28-4
InChi Code:InChI=1S/C5H12O/c1-3-4-5-6-2/h3-5H2,1-2H3

Properties

MlogP: Measured octanol/water partition coefficient as logP

ValueSource or prediction
1.66

experimental value

logSobs: Aqueous solubility as logS [mol/L]

ValueSource or prediction
-0.99

experimental value

-0.9

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