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: | 346 | |
|---|---|---|
| Name: | 2-ethylhexyl hexadecanoate | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C24H48O2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-20-24(25)26-22-21-23(6-3)19-5-2/h23H,4-22H2,1-3H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 503.29 |
FP_PLS-MD: PLS-MD model for flash point (Prediction set) |
| 409.41 |
FP_SVM-GD: SVM-GD model for flash point (Prediction set) |
| 428.21 |
FP_NN-MD: NN-MD model for flash point (Prediction set) |
| 401.15 |
FP_NN-GD: NN-GD model for flash point (Prediction set) |
| 435.52 |
FP_consensus: Consensus model for flash point (Prediction set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 98.2 |
experimental value |
| 106.93 |
CN_SVM-GD: SVM-GD model for cetane number (Training set) |
| 97.98 |
CN_SVM-MD: SVM-MD model for cetane number (Training set) |
| 94.33 |
CN_NN-MD: NN-MD model for cetane number (Training set) |
| 97.14 |
CN_GRNN-MD: GRNN-MD model for cetane number (Training set) |