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: | 275 | |
|---|---|---|
| Name: | {4-[(benzoyloxy)methyl]cyclohexyl}methyl benzoate | |
| Description: | ||
| Labels: | Aromatics, (Oxygenates) | |
| CAS: | ||
| InChi Code: | InChI=1S/C22H24O4/c23-21(19-7-3-1-4-8-19)25-15-17-11-13-18(14-12-17)16-26-22(24)20-9-5-2-6-10-20/h1-10,17-18H,11-16H2 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 434 |
experimental value |
| 409.53 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 432.19 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 456.35 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 443.97 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 435.51 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 18.94 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 12.96 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| -6.75 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 42.63 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |