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: | 52 | |
|---|---|---|
| Name: | sec-Butylbenzene | |
| Description: | ||
| Labels: | Training | |
| CAS: | 135-98-8 | |
| InChi Code: | InChI=1S/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3 |
Properties
Tb: Boiling point [°C]
| Value | Source or prediction |
|---|---|
| 173.4 |
experimental value |
| 185.9 |
Tab7_Tb: RBF-NN model for diverse chemicals (Training set) |
Tf: Flash point [°C]
| Value | Source or prediction |
|---|---|
| 52 |
experimental value |
| 58.1 |
Tab7_Tf: RBF-NN model for diverse chemicals (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID2022333 | US EPA CompTox Dashboard |