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: | 798 | |
|---|---|---|
| Name: | 3-methylcyclohex-1-ene | |
| Description: | ||
| Labels: | Olefins | |
| CAS: | ||
| InChi Code: | InChI=1S/C7H12/c1-7-5-3-2-4-6-7/h3,5,7H,2,4,6H2,1H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 270 |
experimental value |
| 272.59 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 270.17 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 271.46 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 272.36 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 271.65 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 31.83 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 29.72 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 36.53 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 23.92 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |