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: | 14 | |
|---|---|---|
| Name: | 2,4,4-Trimethyl-1-pentene | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 107-39-1 | |
| InChi Code: | InChI=1S/C8H16/c1-7(2)6-8(3,4)5/h1,6H2,2-5H3 |
Properties
Tb: Boiling point [°C]
| Value | Source or prediction |
|---|---|
| 101.1 |
experimental value |
| 80.4 |
Tab7_Tb: RBF-NN model for diverse chemicals (Validation set) |
Tf: Flash point [°C]
| Value | Source or prediction |
|---|---|
| -5 |
experimental value |
| -9.1 |
Tab7_Tf: RBF-NN model for diverse chemicals (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID4026765 | US EPA CompTox Dashboard |