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: | 390 | |
|---|---|---|
| Name: | diallyl (2Z)-but-2-enedioate | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C10H12O4/c1-3-7-13-9(11)5-6-10(12)14-8-4-2/h3-6H,1-2,7-8H2/b6-5- |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 393 |
experimental value |
| 350.52 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 391.2 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 396.35 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 387.45 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 381.39 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 8.58 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 1.76 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| -16.69 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 26.22 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |