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: | 655 | |
|---|---|---|
| Name: | 5(S)-cyclohexyleicosane | |
| Description: | ||
| Labels: | Naphtenes | |
| CAS: | ||
| InChi Code: | InChI=1S/C26H52/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-22-25(21-6-4-2)26-23-19-17-20-24-26/h25-26H,3-24H2,1-2H3/t25-/m0/s1 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 538.43 |
FP_PLS-MD: PLS-MD model for flash point (Prediction set) |
| 454.1 |
FP_SVM-GD: SVM-GD model for flash point (Prediction set) |
| 452.53 |
FP_NN-MD: NN-MD model for flash point (Prediction set) |
| 469.29 |
FP_NN-GD: NN-GD model for flash point (Prediction set) |
| 478.6 |
FP_consensus: Consensus model for flash point (Prediction set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 66 |
experimental value |
| 70.2 |
CN_SVM-GD: SVM-GD model for cetane number (Validation set) |
| 70.99 |
CN_SVM-MD: SVM-MD model for cetane number (Validation set) |
| 70.66 |
CN_NN-MD: NN-MD model for cetane number (Validation set) |
| 65.34 |
CN_GRNN-MD: GRNN-MD model for cetane number (Validation set) |