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: | 205 | |
|---|---|---|
| Name: | Hexanenitrile | |
| Description: | ||
| Labels: | Training | |
| CAS: | 628-73-9 | |
| InChi Code: | InChI=1S/C6H11N/c1-2-3-4-5-6-7/h2-5H2,1H3 |
Properties
Tb: Boiling point [°C]
| Value | Source or prediction |
|---|---|
| 163.6 |
experimental value |
| 167.1 |
Tab7_Tb: RBF-NN model for diverse chemicals (Training set) |
Tf: Flash point [°C]
| Value | Source or prediction |
|---|---|
| 43 |
experimental value |
| 44.5 |
Tab7_Tf: RBF-NN model for diverse chemicals (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID0060858 | US EPA CompTox Dashboard |