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: | 17 | |
|---|---|---|
| Name: | Octane | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 111-65-9 | |
| InChi Code: | InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3 |
Properties
Tb: Boiling point [°C]
| Value | Source or prediction |
|---|---|
| 125.7 |
experimental value |
| 121.6 |
Tab7_Tb: RBF-NN model for diverse chemicals (Validation set) |
Tf: Flash point [°C]
| Value | Source or prediction |
|---|---|
| 15 |
experimental value |
| 15.6 |
Tab7_Tf: RBF-NN model for diverse chemicals (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID0026882 | US EPA CompTox Dashboard |