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: | 506 | |
|---|---|---|
| Name: | methyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C23H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h3-4,6-7,9-10,12-13,15-16,18-19H,5,8,11,14,17,20-22H2,1-2H3/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18- |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 366.15 |
experimental value |
| 347.45 |
FP_PLS-MD: PLS-MD model for flash point (Validation set) |
| 407.57 |
FP_SVM-GD: SVM-GD model for flash point (Validation set) |
| 366.23 |
FP_NN-MD: NN-MD model for flash point (Validation set) |
| 341.23 |
FP_NN-GD: NN-GD model for flash point (Validation set) |
| 365.61 |
FP_consensus: Consensus model for flash point (Validation set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 14.83 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 12.82 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 3.8 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 30.43 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |