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: | 801 | |
|---|---|---|
| Name: | 3-methylpenta-1,3-diene | |
| Description: | ||
| Labels: | Olefins | |
| CAS: | ||
| InChi Code: | InChI=1S/C6H10/c1-4-6(3)5-2/h4-5H,1H2,2-3H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 245 |
experimental value |
| 250 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 246.8 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 248.47 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 257.38 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 250.67 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 11.15 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 22.14 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 23.45 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 19.6 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |