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: | 622 | |
|---|---|---|
| Name: | 1,1-diethylcyclohexane | |
| Description: | ||
| Labels: | Naphtenes | |
| CAS: | ||
| InChi Code: | InChI=1S/C10H20/c1-3-10(4-2)8-6-5-7-9-10/h3-9H2,1-2H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 322.15 |
experimental value |
| 314.57 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 321.66 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 316.71 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 318.67 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 317.9 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 49.49 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 24.57 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 21.7 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 36.19 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |