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: | 738 | |
|---|---|---|
| Name: | (2Z)-hex-2-ene | |
| Description: | ||
| Labels: | Olefins | |
| CAS: | ||
| InChi Code: | InChI=1S/C6H12/c1-3-5-6-4-2/h3,5H,4,6H2,1-2H3/b5-3- |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 247 |
experimental value |
| 246.66 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 250.55 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 248.54 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 255.3 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 250.26 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 37.84 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 38.95 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 37.37 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 29.11 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |