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: | 496 | |
|---|---|---|
| Name: | methyl (13Z)-docos-13-enoate | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C23H44O2/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/h10-11H,3-9,12-22H2,1-2H3/b11-10- |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 306.15 |
experimental value |
| 352.05 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 371.7 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 387.82 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 375.75 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 371.83 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 70.7 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 69.54 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 69.13 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 76.92 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID0051578 | US EPA CompTox Dashboard |