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: | 793 | |
|---|---|---|
| Name: | 3-ethylhex-1-ene | |
| Description: | ||
| Labels: | Olefins | |
| CAS: | ||
| InChi Code: | InChI=1S/C8H16/c1-4-7-8(5-2)6-3/h5,8H,2,4,6-7H2,1,3H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 274 |
experimental value |
| 273.4 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 272.21 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 281.83 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 272.58 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 275 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 30.32 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 30.06 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 26.92 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 36.71 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |