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: | 786 | |
|---|---|---|
| Name: | 2,3,3-trimethylbut-1-ene | |
| Description: | ||
| Labels: | Olefins | |
| CAS: | ||
| InChi Code: | InChI=1S/C7H14/c1-6(2)7(3,4)5/h1H2,2-5H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 256.15 |
experimental value |
| 258.17 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 253.63 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 260.38 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 256.27 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 257.11 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 3.61 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 2.68 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 5.78 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 5.89 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID80208123 | US EPA CompTox Dashboard |