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: | 636 | |
|---|---|---|
| Name: | 3-Methylthiophene | |
| Description: | ||
| Labels: | ||
| CAS: | 616-44-4 | |
| InChi Code: | InChI=1S/C5H6S/c1-5-2-3-6-4-5/h2-4H,1H3 |
Properties
MlogP: Measured octanol/water partition coefficient as logP
| Value | Source or prediction |
|---|---|
| 2.45 |
experimental value |
logSobs: Aqueous solubility as logS [mol/L]
| Value | Source or prediction |
|---|---|
| -2.39 |
experimental value |
| -1.79 |
Eq.1: General solubility equation (Test set to verify GSE) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID8060666 | US EPA CompTox Dashboard |