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: | 397 | |
|---|---|---|
| Name: | diethyl oxalate | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C6H10O4/c1-3-9-5(7)6(8)10-4-2/h3-4H2,1-2H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 395 |
experimental value |
| 368.31 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 361.38 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 370.27 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 360.62 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 365.15 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| -1.77 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 0.99 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| -6.89 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 12.88 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID2044472 | US EPA CompTox Dashboard |