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: | 516 | |
|---|---|---|
| Name: | methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h4-5,7-8,10-11H,3,6,9,12-18H2,1-2H3/b5-4-,8-7-,11-10- |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 386.15 |
experimental value |
| 374.52 |
FP_PLS-MD: PLS-MD model for flash point (Validation set) |
| 336.96 |
FP_SVM-GD: SVM-GD model for flash point (Validation set) |
| 362.94 |
FP_NN-MD: NN-MD model for flash point (Validation set) |
| 342.09 |
FP_NN-GD: NN-GD model for flash point (Validation set) |
| 354.14 |
FP_consensus: Consensus model for flash point (Validation set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 22.7 |
experimental value |
| 22.98 |
CN_SVM-GD: SVM-GD model for cetane number (Training set) |
| 25.35 |
CN_SVM-MD: SVM-MD model for cetane number (Training set) |
| 25.88 |
CN_NN-MD: NN-MD model for cetane number (Training set) |
| 49 |
CN_GRNN-MD: GRNN-MD model for cetane number (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID5041560 | US EPA CompTox Dashboard |