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: | 206 | |
|---|---|---|
| Name: | Benzonitrile | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 100-47-0 | |
| InChi Code: | InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H |
Properties
Tb: Boiling point [°C]
| Value | Source or prediction |
|---|---|
| 191.1 |
experimental value |
| 205 |
Tab7_Tb: RBF-NN model for diverse chemicals (Validation set) |
Tf: Flash point [°C]
| Value | Source or prediction |
|---|---|
| 71.7 |
experimental value |
| 71.1 |
Tab7_Tf: RBF-NN model for diverse chemicals (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID7021491 | US EPA CompTox Dashboard |