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: | 401 | |
|---|---|---|
| Name: | dimethyl propanedioate | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C5H8O4/c1-8-4(6)3-5(7)9-2/h3H2,1-2H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 363.15 |
experimental value |
| 344.83 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 356 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 370.38 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 350.41 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 355.41 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| -3.06 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 1.91 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| -13.01 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 64.04 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID4029145 | US EPA CompTox Dashboard |