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:537
Name:1-Heptyne
Description:
Labels:
CAS:628-71-7
InChi Code:InChI=1S/C7H12/c1-3-5-7-6-4-2/h1H,4-7H2,2H3

Properties

MlogP: Measured octanol/water partition coefficient as logP

ValueSource or prediction
3.32

experimental value

logSobs: Aqueous solubility as logS [mol/L]

ValueSource or prediction
-3.01

experimental value

-2.54

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

Links to External Resources