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: | 324 | |
|---|---|---|
| Name: | 4-methyl-cyclohexane-methanol | |
| Description: | ||
| Labels: | Cyclic, (Oxygenates) | |
| CAS: | ||
| InChi Code: | InChI=1S/C8H16O/c1-7-2-4-8(6-9)5-3-7/h7-9H,2-6H2,1H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 354 |
experimental value |
| 357.54 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 352.19 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 351.71 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 351.64 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 353.27 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 20.44 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 13.86 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 21.28 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 26.86 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |