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: | 951 | |
|---|---|---|
| Name: | 2,2,4,6,6-pentamethylheptane | |
| Description: | ||
| Labels: | Paraffins | |
| CAS: | ||
| InChi Code: | InChI=1S/C12H26/c1-10(8-11(2,3)4)9-12(5,6)7/h10H,8-9H2,1-7H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 311 |
FP_PLS-MD: PLS-MD model for flash point (Prediction set) |
| 328.54 |
FP_SVM-GD: SVM-GD model for flash point (Prediction set) |
| 327.76 |
FP_NN-MD: NN-MD model for flash point (Prediction set) |
| 327.39 |
FP_NN-GD: NN-GD model for flash point (Prediction set) |
| 323.66 |
FP_consensus: Consensus model for flash point (Prediction set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 9 |
experimental value |
| 20.13 |
CN_SVM-GD: SVM-GD model for cetane number (Test set) |
| 12.66 |
CN_SVM-MD: SVM-MD model for cetane number (Test set) |
| 18.65 |
CN_NN-MD: NN-MD model for cetane number (Test set) |
| 19.99 |
CN_GRNN-MD: GRNN-MD model for cetane number (Test set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID0042034 | US EPA CompTox Dashboard |