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: | 803 | |
|---|---|---|
| Name: | 3,3-dimethylbut-1-ene | |
| Description: | ||
| Labels: | Olefins | |
| CAS: | ||
| InChi Code: | InChI=1S/C6H12/c1-5-6(2,3)4/h5H,1H2,2-4H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 245.15 |
experimental value |
| 241.23 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 231.06 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 245.26 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 238.46 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 239 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 13.92 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 3.99 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 8.67 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 11.88 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID1027211 | US EPA CompTox Dashboard |