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: | 159 | |
|---|---|---|
| Name: | Heptanoic acid | |
| Description: | ||
| Labels: | Testing | |
| CAS: | 111-14-8 | |
| InChi Code: | InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9) |
Properties
Tb: Boiling point [°C]
| Value | Source or prediction |
|---|---|
| 223 |
experimental value |
| 236.2 |
Tab7_Tb: RBF-NN model for diverse chemicals (Testing set) |
Tf: Flash point [°C]
| Value | Source or prediction |
|---|---|
| 112 |
experimental value |
| 109.1 |
Tab7_Tf: RBF-NN model for diverse chemicals (Testing set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID2021600 | US EPA CompTox Dashboard |