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: | 198 | |
|---|---|---|
| Name: | 2-methyl-2-phenylheptadecane | |
| Description: | ||
| Labels: | Aromatics | |
| CAS: | ||
| InChi Code: | InChI=1S/C24H42/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(2,3)23-20-17-16-18-21-23/h16-18,20-21H,4-15,19,22H2,1-3H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 445.09 |
FP_PLS-MD: PLS-MD model for flash point (Prediction set) |
| 456.15 |
FP_SVM-GD: SVM-GD model for flash point (Prediction set) |
| 443.03 |
FP_NN-MD: NN-MD model for flash point (Prediction set) |
| 469.47 |
FP_NN-GD: NN-GD model for flash point (Prediction set) |
| 453.43 |
FP_consensus: Consensus model for flash point (Prediction set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 39 |
experimental value |
| 61.84 |
CN_SVM-GD: SVM-GD model for cetane number (Validation set) |
| 28.59 |
CN_SVM-MD: SVM-MD model for cetane number (Validation set) |
| 34.91 |
CN_NN-MD: NN-MD model for cetane number (Validation set) |
| 43.63 |
CN_GRNN-MD: GRNN-MD model for cetane number (Validation set) |