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: | 629 | |
|---|---|---|
| Name: | 1,3,5-trimethylcyclohexane | |
| Description: | ||
| Labels: | Naphtenes | |
| CAS: | ||
| InChi Code: | InChI=1S/C9H18/c1-7-4-8(2)6-9(3)5-7/h7-9H,4-6H2,1-3H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 297.54 |
FP_PLS-MD: PLS-MD model for flash point (Prediction set) |
| 294.31 |
FP_SVM-GD: SVM-GD model for flash point (Prediction set) |
| 303.27 |
FP_NN-MD: NN-MD model for flash point (Prediction set) |
| 289.78 |
FP_NN-GD: NN-GD model for flash point (Prediction set) |
| 296.22 |
FP_consensus: Consensus model for flash point (Prediction set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 30.5 |
experimental value |
| 30.23 |
CN_SVM-GD: SVM-GD model for cetane number (Training set) |
| 30.24 |
CN_SVM-MD: SVM-MD model for cetane number (Training set) |
| 26.75 |
CN_NN-MD: NN-MD model for cetane number (Training set) |
| 33.37 |
CN_GRNN-MD: GRNN-MD model for cetane number (Training set) |