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: | 1100 | |
|---|---|---|
| Name: | 5-butyldodecane | |
| Description: | ||
| Labels: | Paraffins | |
| CAS: | ||
| InChi Code: | InChI=1S/C16H34/c1-4-7-10-11-12-15-16(13-8-5-2)14-9-6-3/h16H,4-15H2,1-3H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 406.86 |
FP_PLS-MD: PLS-MD model for flash point (Prediction set) |
| 397.83 |
FP_SVM-GD: SVM-GD model for flash point (Prediction set) |
| 392.59 |
FP_NN-MD: NN-MD model for flash point (Prediction set) |
| 396.77 |
FP_NN-GD: NN-GD model for flash point (Prediction set) |
| 398.51 |
FP_consensus: Consensus model for flash point (Prediction set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 45 |
experimental value |
| 63.86 |
CN_SVM-GD: SVM-GD model for cetane number (Training set) |
| 55.88 |
CN_SVM-MD: SVM-MD model for cetane number (Training set) |
| 54.43 |
CN_NN-MD: NN-MD model for cetane number (Training set) |
| 46.94 |
CN_GRNN-MD: GRNN-MD model for cetane number (Training set) |