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: | 320 | |
|---|---|---|
| Name: | 1-methylcyclohexan-1-ol | |
| Description: | ||
| Labels: | Cyclic, (Oxygenates) | |
| CAS: | ||
| InChi Code: | InChI=1S/C7H14O/c1-7(8)5-3-2-4-6-7/h8H,2-6H2,1H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 338.15 |
experimental value |
| 334.24 |
FP_PLS-MD: PLS-MD model for flash point (Validation set) |
| 340.47 |
FP_SVM-GD: SVM-GD model for flash point (Validation set) |
| 337.79 |
FP_NN-MD: NN-MD model for flash point (Validation set) |
| 344.51 |
FP_NN-GD: NN-GD model for flash point (Validation set) |
| 339.25 |
FP_consensus: Consensus model for flash point (Validation set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 23.42 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 1.83 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 7.05 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 30.2 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID00207739 | US EPA CompTox Dashboard |