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:756
Name:Pent-1-yne
Description:
Labels:
CAS:627-19-0
InChi Code:InChI=1S/C5H8/c1-3-5-4-2/h1H,4-5H2,2H3

Properties

MlogP: Measured octanol/water partition coefficient as logP

ValueSource or prediction
1.98

experimental value

logSobs: Aqueous solubility as logS [mol/L]

ValueSource or prediction
-1.64

experimental value

-1.48

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

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