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: | 337 | |
|---|---|---|
| Name: | trans-3-methylcyclohexanol | |
| Description: | ||
| Labels: | Cyclic, (Oxygenates) | |
| CAS: | ||
| InChi Code: | InChI=1S/C7H14O/c1-6-3-2-4-7(8)5-6/h6-8H,2-5H2,1H3/t6-,7-/m1/s1 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 335.15 |
experimental value |
| 343.84 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 336.94 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 343.54 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 339.37 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 340.93 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 17.49 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 7.64 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 14.52 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 27.06 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |