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: | 355 | |
|---|---|---|
| Name: | 2,3-di(dodecanoyloxy)propyl dodecanoate | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C39H74O6/c1-4-7-10-13-16-19-22-25-28-31-37(40)43-34-36(45-39(42)33-30-27-24-21-18-15-12-9-6-3)35-44-38(41)32-29-26-23-20-17-14-11-8-5-2/h36H,4-35H2,1-3H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 905.39 |
FP_PLS-MD: PLS-MD model for flash point (Prediction set) |
| 400.11 |
FP_SVM-GD: SVM-GD model for flash point (Prediction set) |
| 455.5 |
FP_NN-MD: NN-MD model for flash point (Prediction set) |
| 489.36 |
FP_NN-GD: NN-GD model for flash point (Prediction set) |
| 562.6 |
FP_consensus: Consensus model for flash point (Prediction set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 100 |
experimental value |
| 100.26 |
CN_SVM-GD: SVM-GD model for cetane number (Training set) |
| 100.31 |
CN_SVM-MD: SVM-MD model for cetane number (Training set) |
| 100.04 |
CN_NN-MD: NN-MD model for cetane number (Training set) |
| 100 |
CN_GRNN-MD: GRNN-MD model for cetane number (Training set) |