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: | 305 | |
|---|---|---|
| Name: | diethyl phthalate | |
| Description: | ||
| Labels: | Aromatics, (Oxygenates) | |
| CAS: | ||
| InChi Code: | InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 390.37 |
experimental value |
| 401.76 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 415.35 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 412.89 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 412.76 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 410.7 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| -8.44 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 4.62 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| -5.67 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 37.97 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID7021780 | US EPA CompTox Dashboard |