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: | 649 | |
|---|---|---|
| Name: | 3(S)-cyclohexylhexane | |
| Description: | ||
| Labels: | Naphtenes | |
| CAS: | ||
| InChi Code: | InChI=1S/C12H24/c1-3-8-11(4-2)12-9-6-5-7-10-12/h11-12H,3-10H2,1-2H3/t11-/m0/s1 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 344.94 |
FP_PLS-MD: PLS-MD model for flash point (Prediction set) |
| 353.21 |
FP_SVM-GD: SVM-GD model for flash point (Prediction set) |
| 351 |
FP_NN-MD: NN-MD model for flash point (Prediction set) |
| 347.45 |
FP_NN-GD: NN-GD model for flash point (Prediction set) |
| 349.15 |
FP_consensus: Consensus model for flash point (Prediction set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 36 |
experimental value |
| 36.27 |
CN_SVM-GD: SVM-GD model for cetane number (Training set) |
| 35.69 |
CN_SVM-MD: SVM-MD model for cetane number (Training set) |
| 34.06 |
CN_NN-MD: NN-MD model for cetane number (Training set) |
| 46.38 |
CN_GRNN-MD: GRNN-MD model for cetane number (Training set) |