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: | 500 | |
|---|---|---|
| Name: | methyl (2E)-penta-2,4-dienoate | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C6H8O2/c1-3-4-5-6(7)8-2/h3-5H,1H2,2H3/b5-4+ |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 310.15 |
experimental value |
| 329.17 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 309.95 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 314.22 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 304.67 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 314.51 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| -0.28 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 6.88 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 4.45 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 32.15 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |