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: | 137 | |
|---|---|---|
| Name: | (1-methylheptyl)benzene | |
| Description: | ||
| Labels: | Aromatics | |
| CAS: | ||
| InChi Code: | InChI=1S/C14H22/c1-3-4-5-7-10-13(2)14-11-8-6-9-12-14/h6,8-9,11-13H,3-5,7,10H2,1-2H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 373 |
experimental value |
| 367.91 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 366.01 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 375.07 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 370.28 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 369.82 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 33.27 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 33.1 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 33.22 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 34.76 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |