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: | 188 | |
|---|---|---|
| Name: | 1,3,5-triisopropylbenzene | |
| Description: | ||
| Labels: | Aromatics | |
| CAS: | ||
| InChi Code: | InChI=1S/C15H24/c1-10(2)13-7-14(11(3)4)9-15(8-13)12(5)6/h7-12H,1-6H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 359.82 |
experimental value |
| 394.08 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 361.63 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 377.38 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 379.33 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 378.11 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| -9.17 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 10.99 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 2.9 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 33.55 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID4041232 | US EPA CompTox Dashboard |