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: | 352 | |
|---|---|---|
| Name: | 2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-21,25-30,54H,4-15,22-24,31-53H2,1-3H3/b19-16-,20-17-,21-18-,28-25-,29-26-,30-27- |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 1296.43 |
FP_PLS-MD: PLS-MD model for flash point (Prediction set) |
| 385.64 |
FP_SVM-GD: SVM-GD model for flash point (Prediction set) |
| 287.27 |
FP_NN-MD: NN-MD model for flash point (Prediction set) |
| 403.17 |
FP_NN-GD: NN-GD model for flash point (Prediction set) |
| 593.13 |
FP_consensus: Consensus model for flash point (Prediction set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 32 |
experimental value |
| 31.73 |
CN_SVM-GD: SVM-GD model for cetane number (Training set) |
| 32.28 |
CN_SVM-MD: SVM-MD model for cetane number (Training set) |
| 32.67 |
CN_NN-MD: NN-MD model for cetane number (Training set) |
| 32 |
CN_GRNN-MD: GRNN-MD model for cetane number (Training set) |