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: | 56 | |
|---|---|---|
| Name: | 1-Phenylheptane | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 1078-71-3 | |
| InChi Code: | InChI=1S/C13H20/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h6,8-9,11-12H,2-5,7,10H2,1H3 |
Properties
Tb: Boiling point [°C]
| Value | Source or prediction |
|---|---|
| 233 |
experimental value |
| 253.9 |
Tab7_Tb: RBF-NN model for diverse chemicals (Validation set) |
Tf: Flash point [°C]
| Value | Source or prediction |
|---|---|
| 95 |
experimental value |
| 101.8 |
Tab7_Tf: RBF-NN model for diverse chemicals (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID3061477 | US EPA CompTox Dashboard |