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: | 991 | |
|---|---|---|
| Name: | 2,7-dimethyl-(4R,5R)-diethyloctane | |
| Description: | ||
| Labels: | Paraffins | |
| CAS: | ||
| InChi Code: | InChI=1S/C14H30/c1-7-13(9-11(3)4)14(8-2)10-12(5)6/h11-14H,7-10H2,1-6H3/t13-,14-/m1/s1 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 357.3 |
FP_PLS-MD: PLS-MD model for flash point (Prediction set) |
| 353.84 |
FP_SVM-GD: SVM-GD model for flash point (Prediction set) |
| 364.06 |
FP_NN-MD: NN-MD model for flash point (Prediction set) |
| 356.81 |
FP_NN-GD: NN-GD model for flash point (Prediction set) |
| 357.99 |
FP_consensus: Consensus model for flash point (Prediction set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 39 |
experimental value |
| 46.87 |
CN_SVM-GD: SVM-GD model for cetane number (Validation set) |
| 28.55 |
CN_SVM-MD: SVM-MD model for cetane number (Validation set) |
| 39.78 |
CN_NN-MD: NN-MD model for cetane number (Validation set) |
| 41.73 |
CN_GRNN-MD: GRNN-MD model for cetane number (Validation set) |