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: | 362 | |
|---|---|---|
| Name: | butyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C22H38O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h5,7,9-10,12-13H,3-4,6,8,11,14-21H2,1-2H3/b7-5-,10-9-,13-12- |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 377.6 |
FP_PLS-MD: PLS-MD model for flash point (Prediction set) |
| 318.3 |
FP_SVM-GD: SVM-GD model for flash point (Prediction set) |
| 367.28 |
FP_NN-MD: NN-MD model for flash point (Prediction set) |
| 337.31 |
FP_NN-GD: NN-GD model for flash point (Prediction set) |
| 350.12 |
FP_consensus: Consensus model for flash point (Prediction set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 28.6 |
experimental value |
| 28.88 |
CN_SVM-GD: SVM-GD model for cetane number (Training set) |
| 33.79 |
CN_SVM-MD: SVM-MD model for cetane number (Training set) |
| 36.9 |
CN_NN-MD: NN-MD model for cetane number (Training set) |
| 51.55 |
CN_GRNN-MD: GRNN-MD model for cetane number (Training set) |