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: | 507 | |
|---|---|---|
| Name: | methyl (5Z,8Z,11Z,14Z,17Z)-eicosa-5,8,11,14,17-pentaenoate | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C21H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h4-5,7-8,10-11,13-14,16-17H,3,6,9,12,15,18-20H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16- |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 377.15 |
experimental value |
| 364.38 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 375.36 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 352.08 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 335.82 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 356.91 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 10.14 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 15.98 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 6.61 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 47.05 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |