Saldana, D. A.; Starck, L.; Mougin, P.; Rousseau, B.; Pidol, L.; Jeuland, N.; Creton, B. Flash Point and Cetane Number Predictions for Fuel Compounds Using Quantitative Structure Property Relationship (QSPR) Methods. Energy Fuels 2011, 25, 9, 3900–3908.
Compound
| ID: | 788 | |
|---|---|---|
| Name: | 2,4,4-trimethylpent-1-ene | |
| Description: | ||
| Labels: | Olefins | |
| CAS: | ||
| InChi Code: | InChI=1S/C8H16/c1-7(2)6-8(3,4)5/h1,6H2,2-5H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 268 |
experimental value |
| 272.39 |
FP_PLS-MD: PLS-MD model for flash point (Test set) |
| 270.47 |
FP_SVM-GD: SVM-GD model for flash point (Test set) |
| 275.65 |
FP_NN-MD: NN-MD model for flash point (Test set) |
| 271.99 |
FP_NN-GD: NN-GD model for flash point (Test set) |
| 272.63 |
FP_consensus: Consensus model for flash point (Test set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 10 |
experimental value |
| 10.27 |
CN_SVM-GD: SVM-GD model for cetane number (Training set) |
| 10.25 |
CN_SVM-MD: SVM-MD model for cetane number (Training set) |
| 18.96 |
CN_NN-MD: NN-MD model for cetane number (Training set) |
| 17.71 |
CN_GRNN-MD: GRNN-MD model for cetane number (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID4026765 | US EPA CompTox Dashboard |