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:339
Name:Pentachlorobutadiene
Description:In original publication melting point for this compound was denoted as <25C. . Name and CAS no. do not match. It was impossible to identify correct structure, therefore no SMILES or InChI keys were generated.
Labels:
CAS:55880-77-8
InChi Code:

Properties

logSobs: Aqueous solubility as logS [mol/L]

ValueSource or prediction
-4.23

experimental value

-3.55

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