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: | 293 | |
|---|---|---|
| Name: | 4-tert-butylphenol | |
| Description: | ||
| Labels: | Aromatics, (Oxygenates) | |
| CAS: | ||
| InChi Code: | InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 386 |
experimental value |
| 405.99 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 378.18 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 382.37 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 370.85 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 384.34 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 18.43 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| -0.12 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 2.64 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 23.31 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID1020221 | US EPA CompTox Dashboard |