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: | 791 | |
|---|---|---|
| Name: | 2,5-dimethylhexa-2,4-diene | |
| Description: | ||
| Labels: | Olefins | |
| CAS: | ||
| InChi Code: | InChI=1S/C8H14/c1-7(2)5-6-8(3)4/h5-6H,1-4H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 297.15 |
experimental value |
| 274.49 |
FP_PLS-MD: PLS-MD model for flash point (Validation set) |
| 287.34 |
FP_SVM-GD: SVM-GD model for flash point (Validation set) |
| 277.91 |
FP_NN-MD: NN-MD model for flash point (Validation set) |
| 299.07 |
FP_NN-GD: NN-GD model for flash point (Validation set) |
| 284.7 |
FP_consensus: Consensus model for flash point (Validation set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 26.23 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 2.26 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 10.41 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 2.82 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID3022116 | US EPA CompTox Dashboard |