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: | 776 | |
|---|---|---|
| Name: | 2-methylhex-1-ene | |
| Description: | ||
| Labels: | Olefins | |
| CAS: | ||
| InChi Code: | InChI=1S/C7H14/c1-4-5-6-7(2)3/h2,4-6H2,1,3H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 267 |
experimental value |
| 263.62 |
FP_PLS-MD: PLS-MD model for flash point (Validation set) |
| 264.29 |
FP_SVM-GD: SVM-GD model for flash point (Validation set) |
| 265.61 |
FP_NN-MD: NN-MD model for flash point (Validation set) |
| 262.71 |
FP_NN-GD: NN-GD model for flash point (Validation set) |
| 264.06 |
FP_consensus: Consensus model for flash point (Validation set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 21.42 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 24.05 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 35.46 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 36.44 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID9052505 | US EPA CompTox Dashboard |