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: | 625 | |
|---|---|---|
| Name: | 1,2,4-trimethyl-5-hexadecylcyclohexane | |
| Description: | ||
| Labels: | Naphtenes | |
| CAS: | ||
| InChi Code: | InChI=1S/C25H50/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-21-23(3)22(2)20-24(25)4/h22-25H,5-21H2,1-4H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 504.65 |
FP_PLS-MD: PLS-MD model for flash point (Prediction set) |
| 477.77 |
FP_SVM-GD: SVM-GD model for flash point (Prediction set) |
| 451.71 |
FP_NN-MD: NN-MD model for flash point (Prediction set) |
| 458.3 |
FP_NN-GD: NN-GD model for flash point (Prediction set) |
| 473.1 |
FP_consensus: Consensus model for flash point (Prediction set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 42 |
experimental value |
| 42.27 |
CN_SVM-GD: SVM-GD model for cetane number (Training set) |
| 42.14 |
CN_SVM-MD: SVM-MD model for cetane number (Training set) |
| 44.03 |
CN_NN-MD: NN-MD model for cetane number (Training set) |
| 51.64 |
CN_GRNN-MD: GRNN-MD model for cetane number (Training set) |