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: | 197 | |
|---|---|---|
| Name: | 2-methyl-2-(beta-naphthyl)hexane | |
| Description: | ||
| Labels: | Aromatics | |
| CAS: | ||
| InChi Code: | InChI=1S/C17H22/c1-4-5-12-17(2,3)16-11-10-14-8-6-7-9-15(14)13-16/h6-11,13H,4-5,12H2,1-3H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 407.29 |
FP_PLS-MD: PLS-MD model for flash point (Prediction set) |
| 402.02 |
FP_SVM-GD: SVM-GD model for flash point (Prediction set) |
| 411.64 |
FP_NN-MD: NN-MD model for flash point (Prediction set) |
| 411.64 |
FP_NN-GD: NN-GD model for flash point (Prediction set) |
| 408.15 |
FP_consensus: Consensus model for flash point (Prediction set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 10 |
experimental value |
| 6.7 |
CN_SVM-GD: SVM-GD model for cetane number (Validation set) |
| 10.67 |
CN_SVM-MD: SVM-MD model for cetane number (Validation set) |
| 12.47 |
CN_NN-MD: NN-MD model for cetane number (Validation set) |
| 15.46 |
CN_GRNN-MD: GRNN-MD model for cetane number (Validation set) |