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: | 770 | |
|---|---|---|
| Name: | 2-ethylbut-1-ene | |
| Description: | ||
| Labels: | Olefins | |
| CAS: | ||
| InChi Code: | InChI=1S/C6H12/c1-4-6(3)5-2/h3-5H2,1-2H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 247.15 |
experimental value |
| 247.94 |
FP_PLS-MD: PLS-MD model for flash point (Validation set) |
| 247.2 |
FP_SVM-GD: SVM-GD model for flash point (Validation set) |
| 245.3 |
FP_NN-MD: NN-MD model for flash point (Validation set) |
| 246.58 |
FP_NN-GD: NN-GD model for flash point (Validation set) |
| 246.76 |
FP_consensus: Consensus model for flash point (Validation set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 16.61 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 22.73 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 19.48 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 18.15 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |