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: | 400 | |
|---|---|---|
| Name: | dimethyl (2Z)-but-2-enedioate | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3- |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 368.15 |
experimental value |
| 364.89 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 369.93 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 353.03 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 365.1 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 363.24 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| -0.71 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| -1.85 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| -8.71 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 4.1 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID4040765 | US EPA CompTox Dashboard |