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: | 288 | |
|---|---|---|
| Name: | 4-(2-methylbutan-2-yl)phenol | |
| Description: | ||
| Labels: | Aromatics, (Oxygenates) | |
| CAS: | ||
| InChi Code: | InChI=1S/C11H16O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h5-8,12H,4H2,1-3H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 384 |
experimental value |
| 400.93 |
FP_PLS-MD: PLS-MD model for flash point (Validation set) |
| 381.78 |
FP_SVM-GD: SVM-GD model for flash point (Validation set) |
| 390.45 |
FP_NN-MD: NN-MD model for flash point (Validation set) |
| 378.56 |
FP_NN-GD: NN-GD model for flash point (Validation set) |
| 387.92 |
FP_consensus: Consensus model for flash point (Validation set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 19.37 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 2.86 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 7.52 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 25.67 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID8021771 | US EPA CompTox Dashboard |