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: | 422 | |
|---|---|---|
| Name: | ethyl (9Z,12Z)-octadeca-9,12-dienoate | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C20H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h8-9,11-12H,3-7,10,13-19H2,1-2H3/b9-8-,12-11- |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 408.05 |
FP_PLS-MD: PLS-MD model for flash point (Prediction set) |
| 351.42 |
FP_SVM-GD: SVM-GD model for flash point (Prediction set) |
| 368.53 |
FP_NN-MD: NN-MD model for flash point (Prediction set) |
| 357.96 |
FP_NN-GD: NN-GD model for flash point (Prediction set) |
| 371.49 |
FP_consensus: Consensus model for flash point (Prediction set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 39.6 |
experimental value |
| 40.13 |
CN_SVM-GD: SVM-GD model for cetane number (Training set) |
| 39.96 |
CN_SVM-MD: SVM-MD model for cetane number (Training set) |
| 39.85 |
CN_NN-MD: NN-MD model for cetane number (Training set) |
| 44.67 |
CN_GRNN-MD: GRNN-MD model for cetane number (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID8046820 | US EPA CompTox Dashboard |