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: | 767 | |
|---|---|---|
| Name: | 1-methylcyclohex-1-ene | |
| Description: | ||
| Labels: | Olefins | |
| CAS: | ||
| InChi Code: | InChI=1S/C7H12/c1-7-5-3-2-4-6-7/h5H,2-4,6H2,1H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 272 |
experimental value |
| 272.68 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 281.13 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 270.97 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 280.87 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 276.42 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 6.38 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 31.06 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 43.47 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 32.67 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID3060451 | US EPA CompTox Dashboard |