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: | 332 | |
|---|---|---|
| Name: | dimethyl-1,4-cyclohexanedicarboxylate | |
| Description: | ||
| Labels: | Cyclic, (Oxygenates) | |
| CAS: | ||
| InChi Code: | InChI=1S/C10H16O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h7-8H,3-6H2,1-2H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 383.15 |
experimental value |
| 377.84 |
FP_PLS-MD: PLS-MD model for flash point (Validation set) |
| 385.11 |
FP_SVM-GD: SVM-GD model for flash point (Validation set) |
| 401.85 |
FP_NN-MD: NN-MD model for flash point (Validation set) |
| 387.97 |
FP_NN-GD: NN-GD model for flash point (Validation set) |
| 388.19 |
FP_consensus: Consensus model for flash point (Validation set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 43.68 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 9.99 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 6.2 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 83.28 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |