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: | 284 | |
|---|---|---|
| Name: | 2,6-di-tert-butyl-p-cresol | |
| Description: | ||
| Labels: | Aromatics, (Oxygenates) | |
| CAS: | ||
| InChi Code: | InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 390.15 |
experimental value |
| 434.43 |
FP_PLS-MD: PLS-MD model for flash point (Validation set) |
| 384.07 |
FP_SVM-GD: SVM-GD model for flash point (Validation set) |
| 388.93 |
FP_NN-MD: NN-MD model for flash point (Validation set) |
| 404.95 |
FP_NN-GD: NN-GD model for flash point (Validation set) |
| 403.1 |
FP_consensus: Consensus model for flash point (Validation set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 23.86 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 18.54 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 25.91 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 12.41 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID2020216 | US EPA CompTox Dashboard |