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: | 292 | |
|---|---|---|
| Name: | 4-tert-butylbenzene-1,2-diol | |
| Description: | ||
| Labels: | Aromatics, (Oxygenates) | |
| CAS: | ||
| InChi Code: | InChI=1S/C10H14O2/c1-10(2,3)7-4-5-8(11)9(12)6-7/h4-6,11-12H,1-3H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 403 |
experimental value |
| 441.71 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 404.81 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 425.55 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 417.17 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 422.31 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 23.92 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 8.88 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 13.64 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 52.45 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID5024687 | US EPA CompTox Dashboard |