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: | 223 | |
|---|---|---|
| Name: | 5-methyl-5-(beta-naphthyl)nonane | |
| Description: | ||
| Labels: | Aromatics | |
| CAS: | ||
| InChi Code: | InChI=1S/C20H28/c1-4-6-14-20(3,15-7-5-2)19-13-12-17-10-8-9-11-18(17)16-19/h8-13,16H,4-7,14-15H2,1-3H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 441.45 |
FP_PLS-MD: PLS-MD model for flash point (Prediction set) |
| 416.86 |
FP_SVM-GD: SVM-GD model for flash point (Prediction set) |
| 432.38 |
FP_NN-MD: NN-MD model for flash point (Prediction set) |
| 436.84 |
FP_NN-GD: NN-GD model for flash point (Prediction set) |
| 431.88 |
FP_consensus: Consensus model for flash point (Prediction set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 12 |
experimental value |
| 12.27 |
CN_SVM-GD: SVM-GD model for cetane number (Training set) |
| 12.28 |
CN_SVM-MD: SVM-MD model for cetane number (Training set) |
| 15.46 |
CN_NN-MD: NN-MD model for cetane number (Training set) |
| 12.41 |
CN_GRNN-MD: GRNN-MD model for cetane number (Training set) |