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: | 650 | |
|---|---|---|
| Name: | 3(S)-methyl-3-decalylnonane | |
| Description: | ||
| Labels: | Naphtenes | |
| CAS: | ||
| InChi Code: | InChI=1S/C20H38/c1-4-6-7-10-16-20(3,5-2)19-15-11-13-17-12-8-9-14-18(17)19/h17-19H,4-16H2,1-3H3/t17?,18?,19?,20-/m0/s1 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 468.32 |
FP_PLS-MD: PLS-MD model for flash point (Prediction set) |
| 421.62 |
FP_SVM-GD: SVM-GD model for flash point (Prediction set) |
| 431.87 |
FP_NN-MD: NN-MD model for flash point (Prediction set) |
| 435.65 |
FP_NN-GD: NN-GD model for flash point (Prediction set) |
| 439.37 |
FP_consensus: Consensus model for flash point (Prediction set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 18 |
experimental value |
| 18.27 |
CN_SVM-GD: SVM-GD model for cetane number (Training set) |
| 21.34 |
CN_SVM-MD: SVM-MD model for cetane number (Training set) |
| 25.68 |
CN_NN-MD: NN-MD model for cetane number (Training set) |
| 27.8 |
CN_GRNN-MD: GRNN-MD model for cetane number (Training set) |