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: | 203 | |
|---|---|---|
| Name: | 2-phenyl-2-methylbutane | |
| Description: | ||
| Labels: | Aromatics | |
| CAS: | ||
| InChi Code: | InChI=1S/C11H16/c1-4-11(2,3)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 338 |
experimental value |
| 340.65 |
FP_PLS-MD: PLS-MD model for flash point (Test set) |
| 326.45 |
FP_SVM-GD: SVM-GD model for flash point (Test set) |
| 334.32 |
FP_NN-MD: NN-MD model for flash point (Test set) |
| 328.01 |
FP_NN-GD: NN-GD model for flash point (Test set) |
| 332.36 |
FP_consensus: Consensus model for flash point (Test set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 6.95 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 4.21 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 4.64 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 8.26 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID7051848 | US EPA CompTox Dashboard |