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: | 493 | |
|---|---|---|
| Name: | methyl (11E)-octadec-11-enoate | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h8-9H,3-7,10-18H2,1-2H3/b9-8+ |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 335.15 |
experimental value |
| 394.06 |
FP_PLS-MD: PLS-MD model for flash point (Test set) |
| 387.93 |
FP_SVM-GD: SVM-GD model for flash point (Test set) |
| 387.32 |
FP_NN-MD: NN-MD model for flash point (Test set) |
| 382.94 |
FP_NN-GD: NN-GD model for flash point (Test set) |
| 388.06 |
FP_consensus: Consensus model for flash point (Test set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 55.78 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 65.71 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 60.79 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 63.19 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |