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: | 773 | |
|---|---|---|
| Name: | 2-methylbut-2-ene | |
| Description: | ||
| Labels: | Olefins | |
| CAS: | ||
| InChi Code: | InChI=1S/C5H10/c1-4-5(2)3/h4H,1-3H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 228 |
experimental value |
| 231.02 |
FP_PLS-MD: PLS-MD model for flash point (Validation set) |
| 232.63 |
FP_SVM-GD: SVM-GD model for flash point (Validation set) |
| 224.73 |
FP_NN-MD: NN-MD model for flash point (Validation set) |
| 241.72 |
FP_NN-GD: NN-GD model for flash point (Validation set) |
| 232.53 |
FP_consensus: Consensus model for flash point (Validation set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 30.16 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 18.88 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 21.45 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 17.13 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID8027165 | US EPA CompTox Dashboard |