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: | 691 | |
|---|---|---|
| Name: | methylcyclohexane | |
| Description: | ||
| Labels: | Naphtenes | |
| CAS: | ||
| InChi Code: | InChI=1S/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 267.15 |
experimental value |
| 269.77 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 269.45 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 272.7 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 273.91 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 271.46 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 21 |
experimental value |
| 24.56 |
CN_SVM-GD: SVM-GD model for cetane number (Training set) |
| 35.77 |
CN_SVM-MD: SVM-MD model for cetane number (Training set) |
| 34.83 |
CN_NN-MD: NN-MD model for cetane number (Training set) |
| 26.8 |
CN_GRNN-MD: GRNN-MD model for cetane number (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID0047749 | US EPA CompTox Dashboard |