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: | 1 | |
|---|---|---|
| Name: | Isoprene | |
| Description: | ||
| Labels: | Training | |
| CAS: | 78-79-5 | |
| InChi Code: | InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3 |
Properties
Tb: Boiling point [°C]
| Value | Source or prediction |
|---|---|
| 34.1 |
experimental value |
| 40.2 |
Tab7_Tb: RBF-NN model for diverse chemicals (Training set) |
Tf: Flash point [°C]
| Value | Source or prediction |
|---|---|
| -54 |
experimental value |
| -32.5 |
Tab7_Tf: RBF-NN model for diverse chemicals (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID2020761 | US EPA CompTox Dashboard |