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: | 414 | |
|---|---|---|
| Name: | ethyl (2E,4E)-hexa-2,4-dienoate | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C8H12O2/c1-3-5-6-7-8(9)10-4-2/h3,5-7H,4H2,1-2H3/b5-3+,7-6+ |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 342.15 |
experimental value |
| 348.75 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 343.03 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 331.51 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 333.63 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 339.24 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 9.38 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 8.57 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 9.61 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 47.61 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |