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: | 937 | |
|---|---|---|
| Name: | 2,2,3-trimethylhexane | |
| Description: | ||
| Labels: | Paraffins | |
| CAS: | ||
| InChi Code: | InChI=1S/C9H20/c1-6-7-8(2)9(3,4)5/h8H,6-7H2,1-5H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 288 |
experimental value |
| 284.39 |
FP_PLS-MD: PLS-MD model for flash point (Validation set) |
| 288.93 |
FP_SVM-GD: SVM-GD model for flash point (Validation set) |
| 287.59 |
FP_NN-MD: NN-MD model for flash point (Validation set) |
| 286.94 |
FP_NN-GD: NN-GD model for flash point (Validation set) |
| 286.96 |
FP_consensus: Consensus model for flash point (Validation set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 23.74 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 25.58 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 40.18 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 27.02 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID20274842 | US EPA CompTox Dashboard |