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:824
Name:Butyl acetate
Description:Name was changed. Original name was: Butylacetate
Labels:
CAS:123-86-4
InChi Code:InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3

Properties

MlogP: Measured octanol/water partition coefficient as logP

ValueSource or prediction
1.78

experimental value

logSobs: Aqueous solubility as logS [mol/L]

ValueSource or prediction
-1.24

experimental value

-1.27

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

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