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: | 454 | |
|---|---|---|
| Name: | Butylbenzoate | |
| Description: | ||
| Labels: | ||
| CAS: | 136-60-7 | |
| InChi Code: | InChI=1S/C11H14O2/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3 |
Properties
MlogP: Measured octanol/water partition coefficient as logP
| Value | Source or prediction |
|---|---|
| 3.84 |
experimental value |
logSobs: Aqueous solubility as logS [mol/L]
| Value | Source or prediction |
|---|---|
| -3.48 |
experimental value |
| -3.2 |
Eq.1: General solubility equation (Test set to verify GSE) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID8040694 | US EPA CompTox Dashboard |