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: | 929 | |
|---|---|---|
| Name: | 2,2-dimethylbutane | |
| Description: | ||
| Labels: | Paraffins | |
| CAS: | ||
| InChi Code: | InChI=1S/C6H14/c1-5-6(2,3)4/h5H2,1-4H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 225 |
experimental value |
| 234.42 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 243.4 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 243.51 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 243.82 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 241.29 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 24 |
experimental value |
| 24.78 |
CN_SVM-GD: SVM-GD model for cetane number (Validation set) |
| 27.54 |
CN_SVM-MD: SVM-MD model for cetane number (Validation set) |
| 41.98 |
CN_NN-MD: NN-MD model for cetane number (Validation set) |
| 24.74 |
CN_GRNN-MD: GRNN-MD model for cetane number (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID4025111 | US EPA CompTox Dashboard |