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: | 393 | |
|---|---|---|
| Name: | diethyl (2Z)-but-2-enedioate | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3/b6-5- |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 366.15 |
experimental value |
| 385.02 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 382.48 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 355.94 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 381.72 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 376.29 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 3.28 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 3.67 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 1.41 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 36.6 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID8020464 | US EPA CompTox Dashboard |