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: | 191 | |
|---|---|---|
| Name: | 1,4-diisopropylbenzene | |
| Description: | ||
| Labels: | Aromatics | |
| CAS: | ||
| InChi Code: | InChI=1S/C12H18/c1-9(2)11-5-7-12(8-6-11)10(3)4/h5-10H,1-4H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 349 |
experimental value |
| 347.03 |
FP_PLS-MD: PLS-MD model for flash point (Validation set) |
| 340.42 |
FP_SVM-GD: SVM-GD model for flash point (Validation set) |
| 344.87 |
FP_NN-MD: NN-MD model for flash point (Validation set) |
| 341.48 |
FP_NN-GD: NN-GD model for flash point (Validation set) |
| 343.45 |
FP_consensus: Consensus model for flash point (Validation set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| -7.74 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 6.48 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 2.12 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 4.84 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID2026652 | US EPA CompTox Dashboard |