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: | 161 | |
|---|---|---|
| Name: | 1-methyl-3-ethenylbenzene | |
| Description: | ||
| Labels: | Aromatics | |
| CAS: | ||
| InChi Code: | InChI=1S/C9H10/c1-3-9-6-4-5-8(2)7-9/h3-7H,1H2,2H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 324.15 |
experimental value |
| 316.56 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 318.34 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 316.63 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 311.81 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 315.84 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 1.53 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 2.07 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 5.12 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| -2.79 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |