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: | 189 | |
|---|---|---|
| Name: | 1,3,5-trimethylbenzene | |
| Description: | ||
| Labels: | Aromatics | |
| CAS: | ||
| InChi Code: | InChI=1S/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 317.55 |
experimental value |
| 309.97 |
FP_PLS-MD: PLS-MD model for flash point (Validation set) |
| 322.98 |
FP_SVM-GD: SVM-GD model for flash point (Validation set) |
| 303.79 |
FP_NN-MD: NN-MD model for flash point (Validation set) |
| 321.1 |
FP_NN-GD: NN-GD model for flash point (Validation set) |
| 314.46 |
FP_consensus: Consensus model for flash point (Validation set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| -1.3 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| -2.87 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| -1.1 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 7.98 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID6026797 | US EPA CompTox Dashboard |