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: | 638 | |
|---|---|---|
| Name: | 2-methyl-3(S)-cyclohexylnonane | |
| Description: | ||
| Labels: | Naphtenes | |
| CAS: | ||
| InChi Code: | InChI=1S/C16H32/c1-4-5-6-10-13-16(14(2)3)15-11-8-7-9-12-15/h14-16H,4-13H2,1-3H3/t16-/m1/s1 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 412.96 |
FP_PLS-MD: PLS-MD model for flash point (Prediction set) |
| 404.74 |
FP_SVM-GD: SVM-GD model for flash point (Prediction set) |
| 396.7 |
FP_NN-MD: NN-MD model for flash point (Prediction set) |
| 397.19 |
FP_NN-GD: NN-GD model for flash point (Prediction set) |
| 402.9 |
FP_consensus: Consensus model for flash point (Prediction set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 63 |
experimental value |
| 62.72 |
CN_SVM-GD: SVM-GD model for cetane number (Training set) |
| 42.51 |
CN_SVM-MD: SVM-MD model for cetane number (Training set) |
| 49.28 |
CN_NN-MD: NN-MD model for cetane number (Training set) |
| 51.11 |
CN_GRNN-MD: GRNN-MD model for cetane number (Training set) |