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: | 782 | |
|---|---|---|
| Name: | 2,3-dimethylbut-2-ene | |
| Description: | ||
| Labels: | Olefins | |
| CAS: | ||
| InChi Code: | InChI=1S/C6H12/c1-5(2)6(3)4/h1-4H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 257.15 |
experimental value |
| 246.45 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 258.65 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 241.67 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 259.17 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 251.48 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 33.66 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 6.29 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 0.38 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 17.79 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID2060339 | US EPA CompTox Dashboard |