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: | 3 | |
|---|---|---|
| Name: | Pentane | |
| Description: | ||
| Labels: | Testing | |
| CAS: | 109-66-0 | |
| InChi Code: | InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3 |
Properties
Tb: Boiling point [°C]
| Value | Source or prediction |
|---|---|
| 36.1 |
experimental value |
| 47.6 |
Tab7_Tb: RBF-NN model for diverse chemicals (Testing set) |
Tf: Flash point [°C]
| Value | Source or prediction |
|---|---|
| -49 |
experimental value |
| -28.2 |
Tab7_Tf: RBF-NN model for diverse chemicals (Testing set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID2025846 | US EPA CompTox Dashboard |