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: | 200 | |
|---|---|---|
| Name: | 2-methyl-4-isobutyl-4-phenylundecane | |
| Description: | ||
| Labels: | Aromatics | |
| CAS: | ||
| InChi Code: | InChI=1S/C22H38/c1-6-7-8-9-13-16-22(17-19(2)3,18-20(4)5)21-14-11-10-12-15-21/h10-12,14-15,19-20H,6-9,13,16-18H2,1-5H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 493.24 |
FP_PLS-MD: PLS-MD model for flash point (Prediction set) |
| 429.51 |
FP_SVM-GD: SVM-GD model for flash point (Prediction set) |
| 436.45 |
FP_NN-MD: NN-MD model for flash point (Prediction set) |
| 445.12 |
FP_NN-GD: NN-GD model for flash point (Prediction set) |
| 451.07 |
FP_consensus: Consensus model for flash point (Prediction set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 18 |
experimental value |
| 39.44 |
CN_SVM-GD: SVM-GD model for cetane number (Unreliable experimental values) |
| 27.97 |
CN_SVM-MD: SVM-MD model for cetane number (Unreliable experimental values) |
| 15.22 |
CN_NN-MD: NN-MD model for cetane number (Unreliable experimental values) |
| 37.3 |
CN_GRNN-MD: GRNN-MD model for cetane number (Unreliable experimental values) |