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: | 331 | |
|---|---|---|
| Name: | cyclohexyl methanoate | |
| Description: | ||
| Labels: | Cyclic, (Oxygenates) | |
| CAS: | ||
| InChi Code: | InChI=1S/C7H12O2/c8-6-9-7-4-2-1-3-5-7/h6-7H,1-5H2 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 324.15 |
experimental value |
| 364.8 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 322.36 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 337.29 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 327.52 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 337.99 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 34.46 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 0.67 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 8.37 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 48.27 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |