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: | 391 | |
|---|---|---|
| Name: | dibutyl (2Z)-but-2-enedioate | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C12H20O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h7-8H,3-6,9-10H2,1-2H3/b8-7- |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 413 |
experimental value |
| 419.38 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 411.18 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 391.89 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 406.34 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 407.2 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 28 |
experimental value |
| 12.47 |
CN_SVM-GD: SVM-GD model for cetane number (Validation set) |
| 23.63 |
CN_SVM-MD: SVM-MD model for cetane number (Validation set) |
| 25.59 |
CN_NN-MD: NN-MD model for cetane number (Validation set) |
| 63.99 |
CN_GRNN-MD: GRNN-MD model for cetane number (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID3026724 | US EPA CompTox Dashboard |