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: | 338 | |
|---|---|---|
| Name: | (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9- |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 383.46 |
FP_PLS-MD: PLS-MD model for flash point (Prediction set) |
| 356.24 |
FP_SVM-GD: SVM-GD model for flash point (Prediction set) |
| 402.59 |
FP_NN-MD: NN-MD model for flash point (Prediction set) |
| 366.1 |
FP_NN-GD: NN-GD model for flash point (Prediction set) |
| 377.1 |
FP_consensus: Consensus model for flash point (Prediction set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 20.4 |
experimental value |
| 20.67 |
CN_SVM-GD: SVM-GD model for cetane number (Training set) |
| 20.29 |
CN_SVM-MD: SVM-MD model for cetane number (Training set) |
| 21.06 |
CN_NN-MD: NN-MD model for cetane number (Training set) |
| 39.37 |
CN_GRNN-MD: GRNN-MD model for cetane number (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID7025506 | US EPA CompTox Dashboard |