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: | 187 | |
|---|---|---|
| Name: | 1,3,5-triethylbenzene | |
| Description: | ||
| Labels: | Aromatics | |
| CAS: | ||
| InChi Code: | InChI=1S/C12H18/c1-4-10-7-11(5-2)9-12(6-3)8-10/h7-9H,4-6H2,1-3H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 354.15 |
experimental value |
| 356.13 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 352.36 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 345.84 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 355.76 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 352.52 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 8.08 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 13 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 11.47 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 12.49 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID9027867 | US EPA CompTox Dashboard |