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: | 518 | |
|---|---|---|
| Name: | methyl (9Z)-hexadec-9-enoate | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C17H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h8-9H,3-7,10-16H2,1-2H3/b9-8- |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 386.15 |
experimental value |
| 360.76 |
FP_PLS-MD: PLS-MD model for flash point (Validation set) |
| 393.14 |
FP_SVM-GD: SVM-GD model for flash point (Validation set) |
| 387.26 |
FP_NN-MD: NN-MD model for flash point (Validation set) |
| 385.12 |
FP_NN-GD: NN-GD model for flash point (Validation set) |
| 381.57 |
FP_consensus: Consensus model for flash point (Validation set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 51 |
experimental value |
| 49.6 |
CN_SVM-GD: SVM-GD model for cetane number (Training set) |
| 48.07 |
CN_SVM-MD: SVM-MD model for cetane number (Training set) |
| 49.9 |
CN_NN-MD: NN-MD model for cetane number (Training set) |
| 50.11 |
CN_GRNN-MD: GRNN-MD model for cetane number (Training set) |