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: | 184 | |
|---|---|---|
| Name: | 1,3-diethylbenzene | |
| Description: | ||
| Labels: | Aromatics | |
| CAS: | ||
| InChi Code: | InChI=1S/C10H14/c1-3-9-6-5-7-10(4-2)8-9/h5-8H,3-4H2,1-2H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 329 |
experimental value |
| 323.92 |
FP_PLS-MD: PLS-MD model for flash point (Validation set) |
| 327.83 |
FP_SVM-GD: SVM-GD model for flash point (Validation set) |
| 324.39 |
FP_NN-MD: NN-MD model for flash point (Validation set) |
| 326.93 |
FP_NN-GD: NN-GD model for flash point (Validation set) |
| 325.77 |
FP_consensus: Consensus model for flash point (Validation set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 9 |
experimental value |
| 8.73 |
CN_SVM-GD: SVM-GD model for cetane number (Training set) |
| 10.85 |
CN_SVM-MD: SVM-MD model for cetane number (Training set) |
| 11.57 |
CN_NN-MD: NN-MD model for cetane number (Training set) |
| 13.3 |
CN_GRNN-MD: GRNN-MD model for cetane number (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID1022003 | US EPA CompTox Dashboard |