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: | 581 | |
|---|---|---|
| Name: | propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C21H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20-4-2/h5-6,8-9,11-12H,3-4,7,10,13-20H2,1-2H3/b6-5-,9-8-,12-11- |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 407.88 |
FP_PLS-MD: PLS-MD model for flash point (Prediction set) |
| 324.04 |
FP_SVM-GD: SVM-GD model for flash point (Prediction set) |
| 361.75 |
FP_NN-MD: NN-MD model for flash point (Prediction set) |
| 337.96 |
FP_NN-GD: NN-GD model for flash point (Prediction set) |
| 357.91 |
FP_consensus: Consensus model for flash point (Prediction set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 26.8 |
experimental value |
| 26.88 |
CN_SVM-GD: SVM-GD model for cetane number (Validation set) |
| 28.12 |
CN_SVM-MD: SVM-MD model for cetane number (Validation set) |
| 28 |
CN_NN-MD: NN-MD model for cetane number (Validation set) |
| 55.67 |
CN_GRNN-MD: GRNN-MD model for cetane number (Validation set) |