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: | 814 | |
|---|---|---|
| Name: | 7(R)-7-butyltridec-1-ene | |
| Description: | ||
| Labels: | Olefins | |
| CAS: | ||
| InChi Code: | InChI=1S/C17H34/c1-4-7-10-12-15-17(14-9-6-3)16-13-11-8-5-2/h4,17H,1,5-16H2,2-3H3/t17-/m0/s1 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 333.75 |
FP_PLS-MD: PLS-MD model for flash point (Prediction set) |
| 401.76 |
FP_SVM-GD: SVM-GD model for flash point (Prediction set) |
| 400.06 |
FP_NN-MD: NN-MD model for flash point (Prediction set) |
| 395.64 |
FP_NN-GD: NN-GD model for flash point (Prediction set) |
| 382.8 |
FP_consensus: Consensus model for flash point (Prediction set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 36 |
experimental value |
| 66.92 |
CN_SVM-GD: SVM-GD model for cetane number (Validation set) |
| 52.17 |
CN_SVM-MD: SVM-MD model for cetane number (Validation set) |
| 50.03 |
CN_NN-MD: NN-MD model for cetane number (Validation set) |
| 43.61 |
CN_GRNN-MD: GRNN-MD model for cetane number (Validation set) |