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: | 11 | |
|---|---|---|
| Name: | Heptane | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 142-82-5 | |
| InChi Code: | InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3 |
Properties
Tb: Boiling point [°C]
| Value | Source or prediction |
|---|---|
| 98.4 |
experimental value |
| 97.7 |
Tab7_Tb: RBF-NN model for diverse chemicals (Validation set) |
Tf: Flash point [°C]
| Value | Source or prediction |
|---|---|
| -1 |
experimental value |
| 1.2 |
Tab7_Tf: RBF-NN model for diverse chemicals (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID6024127 | US EPA CompTox Dashboard |