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: | 511 | |
|---|---|---|
| Name: | methyl (6E,9Z,12Z)-octadeca-6,9,12-trienoate | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11,13-14H,3-6,9,12,15-18H2,1-2H3/b8-7-,11-10-,14-13+ |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 335.15 |
experimental value |
| 352.32 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 336.96 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 356.81 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 342.09 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 347.05 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 22.98 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 33.87 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 32.22 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 48.56 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |