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: | 363 | |
|---|---|---|
| Name: | butyl (9Z,12Z)-octadeca-9,12-dienoate | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C22H40O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h9-10,12-13H,3-8,11,14-21H2,1-2H3/b10-9-,13-12- |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 425.85 |
FP_PLS-MD: PLS-MD model for flash point (Prediction set) |
| 339.67 |
FP_SVM-GD: SVM-GD model for flash point (Prediction set) |
| 373.06 |
FP_NN-MD: NN-MD model for flash point (Prediction set) |
| 354.18 |
FP_NN-GD: NN-GD model for flash point (Prediction set) |
| 373.19 |
FP_consensus: Consensus model for flash point (Prediction set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 47.55 |
experimental value |
| 45.24 |
CN_SVM-GD: SVM-GD model for cetane number (Training set) |
| 47.31 |
CN_SVM-MD: SVM-MD model for cetane number (Training set) |
| 46.05 |
CN_NN-MD: NN-MD model for cetane number (Training set) |
| 54.83 |
CN_GRNN-MD: GRNN-MD model for cetane number (Training set) |