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: | 389 | |
|---|---|---|
| Name: | di(2-ethylhexyl)hexanedioate | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 466 |
experimental value |
| 554.38 |
FP_PLS-MD: PLS-MD model for flash point (Test set) |
| 462.52 |
FP_SVM-GD: SVM-GD model for flash point (Test set) |
| 479.52 |
FP_NN-MD: NN-MD model for flash point (Test set) |
| 444.83 |
FP_NN-GD: NN-GD model for flash point (Test set) |
| 485.31 |
FP_consensus: Consensus model for flash point (Test set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 82.44 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 74.26 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 56.88 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 6.7 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |