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: | 488 | |
|---|---|---|
| Name: | isopropyl (9Z)-octadec-9-enoate | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C21H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20(2)3/h11-12,20H,4-10,13-19H2,1-3H3/b12-11- |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 343.63 |
FP_PLS-MD: PLS-MD model for flash point (Prediction set) |
| 387.33 |
FP_SVM-GD: SVM-GD model for flash point (Prediction set) |
| 400.54 |
FP_NN-MD: NN-MD model for flash point (Prediction set) |
| 382.31 |
FP_NN-GD: NN-GD model for flash point (Prediction set) |
| 378.45 |
FP_consensus: Consensus model for flash point (Prediction set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 86.6 |
experimental value |
| 56.8 |
CN_SVM-GD: SVM-GD model for cetane number (Validation set) |
| 73.76 |
CN_SVM-MD: SVM-MD model for cetane number (Validation set) |
| 69.65 |
CN_NN-MD: NN-MD model for cetane number (Validation set) |
| 57.81 |
CN_GRNN-MD: GRNN-MD model for cetane number (Validation set) |