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: | 218 | |
|---|---|---|
| Name: | 4-methyl-4-(beta-naphthyl)heptane | |
| Description: | ||
| Labels: | Aromatics | |
| CAS: | ||
| InChi Code: | InChI=1S/C18H24/c1-4-12-18(3,13-5-2)17-11-10-15-8-6-7-9-16(15)14-17/h6-11,14H,4-5,12-13H2,1-3H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 437.56 |
FP_PLS-MD: PLS-MD model for flash point (Prediction set) |
| 407.37 |
FP_SVM-GD: SVM-GD model for flash point (Prediction set) |
| 418.41 |
FP_NN-MD: NN-MD model for flash point (Prediction set) |
| 420.2 |
FP_NN-GD: NN-GD model for flash point (Prediction set) |
| 420.88 |
FP_consensus: Consensus model for flash point (Prediction set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 9 |
experimental value |
| 8.72 |
CN_SVM-GD: SVM-GD model for cetane number (Training set) |
| 9.07 |
CN_SVM-MD: SVM-MD model for cetane number (Training set) |
| 9.86 |
CN_NN-MD: NN-MD model for cetane number (Training set) |
| 15.78 |
CN_GRNN-MD: GRNN-MD model for cetane number (Training set) |