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: | 275 | |
|---|---|---|
| Name: | Pentylbenzene | |
| Description: | ||
| Labels: | ||
| CAS: | 538-68-1 | |
| InChi Code: | InChI=1S/C11H16/c1-2-3-5-8-11-9-6-4-7-10-11/h4,6-7,9-10H,2-3,5,8H2,1H3 |
Properties
MlogP: Measured octanol/water partition coefficient as logP
| Value | Source or prediction |
|---|---|
| 4.9 |
experimental value |
logSobs: Aqueous solubility as logS [mol/L]
| Value | Source or prediction |
|---|---|
| -4.64 |
experimental value |
| -4.26 |
Eq.1: General solubility equation (Test set to verify GSE) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID6022054 | US EPA CompTox Dashboard |