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: | 596 | |
|---|---|---|
| Name: | sec-butyl (9Z)-octadec-9-enoate | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C22H42O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21(3)5-2/h12-13,21H,4-11,14-20H2,1-3H3/b13-12- |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 354.41 |
FP_PLS-MD: PLS-MD model for flash point (Prediction set) |
| 383.24 |
FP_SVM-GD: SVM-GD model for flash point (Prediction set) |
| 408.78 |
FP_NN-MD: NN-MD model for flash point (Prediction set) |
| 380.11 |
FP_NN-GD: NN-GD model for flash point (Prediction set) |
| 381.63 |
FP_consensus: Consensus model for flash point (Prediction set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 71.9 |
experimental value |
| 62.4 |
CN_SVM-GD: SVM-GD model for cetane number (Validation set) |
| 82.22 |
CN_SVM-MD: SVM-MD model for cetane number (Validation set) |
| 71.45 |
CN_NN-MD: NN-MD model for cetane number (Validation set) |
| 59.14 |
CN_GRNN-MD: GRNN-MD model for cetane number (Validation set) |