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: | 829 | |
|---|---|---|
| Name: | Isobutylacetate | |
| 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: | 106-63-8 | |
| InChi Code: |
Properties
MlogP: Measured octanol/water partition coefficient as logP
| Value | Source or prediction |
|---|---|
| 2.22 |
experimental value |
logSobs: Aqueous solubility as logS [mol/L]
| Value | Source or prediction |
|---|---|
| -1.21 |
experimental value |
| -1.75 |
Eq.1: General solubility equation (Test set to verify GSE) |