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: | 856 | |
|---|---|---|
| Name: | Methyl isothiocyanate | |
| Description: | ||
| Labels: | ||
| CAS: | 556-61-6 | |
| InChi Code: | InChI=1S/C2H3NS/c1-3-2-4/h1H3 |
Properties
MlogP: Measured octanol/water partition coefficient as logP
| Value | Source or prediction |
|---|---|
| 0.94 |
experimental value |
logSobs: Aqueous solubility as logS [mol/L]
| Value | Source or prediction |
|---|---|
| -1 |
experimental value |
| -0.72 |
Eq.1: General solubility equation (Test set to verify GSE) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID2027204 | US EPA CompTox Dashboard |