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:593
Name:n-Heptyl carbamate
Description:
Labels:
CAS:4248-20-8
InChi Code:InChI=1S/C8H17NO2/c1-2-3-4-5-6-7-11-8(9)10/h2-7H2,1H3,(H2,9,10)

Properties

MlogP: Measured octanol/water partition coefficient as logP

ValueSource or prediction
2.36

experimental value

logSobs: Aqueous solubility as logS [mol/L]

ValueSource or prediction
-2.62

experimental value

-2.38

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