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: | 344 | |
|---|---|---|
| Name: | 2-ethylhexyl (9Z)-octadec-9-enoate | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C26H50O2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-26(27)28-24-23-25(6-3)21-5-2/h13-14,25H,4-12,15-24H2,1-3H3/b14-13- |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 367.01 |
FP_PLS-MD: PLS-MD model for flash point (Prediction set) |
| 367.86 |
FP_SVM-GD: SVM-GD model for flash point (Prediction set) |
| 396.38 |
FP_NN-MD: NN-MD model for flash point (Prediction set) |
| 375.8 |
FP_NN-GD: NN-GD model for flash point (Prediction set) |
| 376.76 |
FP_consensus: Consensus model for flash point (Prediction set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 88.2 |
experimental value |
| 87.94 |
CN_SVM-GD: SVM-GD model for cetane number (Training set) |
| 81.32 |
CN_SVM-MD: SVM-MD model for cetane number (Training set) |
| 79.15 |
CN_NN-MD: NN-MD model for cetane number (Training set) |
| 89.39 |
CN_GRNN-MD: GRNN-MD model for cetane number (Training set) |