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: | 361 | |
|---|---|---|
| Name: | allylidene diethanoate | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C7H10O4/c1-4-7(10-5(2)8)11-6(3)9/h4,7H,1H2,2-3H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 355.37 |
experimental value |
| 331.92 |
FP_PLS-MD: PLS-MD model for flash point (Test set) |
| 365.87 |
FP_SVM-GD: SVM-GD model for flash point (Test set) |
| 373.78 |
FP_NN-MD: NN-MD model for flash point (Test set) |
| 361.94 |
FP_NN-GD: NN-GD model for flash point (Test set) |
| 358.38 |
FP_consensus: Consensus model for flash point (Test set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 20.15 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 5.45 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| -8.64 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 29.85 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |