Tetteh, J.; Suzuki, T.; Metcalfe, E.; Howells, S. Quantitative Structure-Property Relationships for the Estimation of Boiling Point and Flash Point Using a Radial Basis Function Neural Network. J. Chem. Inf. Model. 1999, 39, 491-507.
Compound
| ID: | 281 | |
|---|---|---|
| Name: | Butyl isothiocyanate | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 592-82-5 | |
| InChi Code: | InChI=1S/C5H9NS/c1-2-3-4-6-5-7/h2-4H2,1H3 |
Properties
Tb: Boiling point [°C]
| Value | Source or prediction |
|---|---|
| 168 |
experimental value |
| 177.1 |
Tab7_Tb: RBF-NN model for diverse chemicals (Validation set) |
Tf: Flash point [°C]
| Value | Source or prediction |
|---|---|
| 65.8 |
experimental value |
| 61.2 |
Tab7_Tf: RBF-NN model for diverse chemicals (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID7060467 | US EPA CompTox Dashboard |