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: | 644 | |
|---|---|---|
| Name: | 2(S)-cyclohexyltetradecane | |
| Description: | ||
| Labels: | Naphtenes | |
| CAS: | ||
| InChi Code: | InChI=1S/C20H40/c1-3-4-5-6-7-8-9-10-11-13-16-19(2)20-17-14-12-15-18-20/h19-20H,3-18H2,1-2H3/t19-/m0/s1 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 470.42 |
FP_PLS-MD: PLS-MD model for flash point (Prediction set) |
| 440.32 |
FP_SVM-GD: SVM-GD model for flash point (Prediction set) |
| 433.1 |
FP_NN-MD: NN-MD model for flash point (Prediction set) |
| 441.1 |
FP_NN-GD: NN-GD model for flash point (Prediction set) |
| 446.24 |
FP_consensus: Consensus model for flash point (Prediction set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 57 |
experimental value |
| 69.2 |
CN_SVM-GD: SVM-GD model for cetane number (Validation set) |
| 71.78 |
CN_SVM-MD: SVM-MD model for cetane number (Validation set) |
| 71.74 |
CN_NN-MD: NN-MD model for cetane number (Validation set) |
| 64.91 |
CN_GRNN-MD: GRNN-MD model for cetane number (Validation set) |