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: | 799 | |
|---|---|---|
| Name: | 3-methylhex-1-ene | |
| Description: | ||
| Labels: | Olefins | |
| CAS: | ||
| InChi Code: | InChI=1S/C7H14/c1-4-6-7(3)5-2/h5,7H,2,4,6H2,1,3H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 255 |
experimental value |
| 264.53 |
FP_PLS-MD: PLS-MD model for flash point (Validation set) |
| 253.63 |
FP_SVM-GD: SVM-GD model for flash point (Validation set) |
| 263.43 |
FP_NN-MD: NN-MD model for flash point (Validation set) |
| 256.4 |
FP_NN-GD: NN-GD model for flash point (Validation set) |
| 259.5 |
FP_consensus: Consensus model for flash point (Validation set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 26.62 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 24.58 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 30.05 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 29.14 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |