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: | 147 | |
|---|---|---|
| Name: | (3S,6S)-dimethyl-3-(beta-naphthyl)octane | |
| Description: | ||
| Labels: | Aromatics | |
| CAS: | ||
| InChi Code: | InChI=1S/C19H26/c1-5-15(3)14-19(4,6-2)18-12-11-16-9-7-8-10-17(16)13-18/h7-13,15H,5-6,14H2,1-4H3/t15-,19-/m0/s1 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 450.09 |
FP_PLS-MD: PLS-MD model for flash point (Prediction set) |
| 407.45 |
FP_SVM-GD: SVM-GD model for flash point (Prediction set) |
| 424.8 |
FP_NN-MD: NN-MD model for flash point (Prediction set) |
| 423.09 |
FP_NN-GD: NN-GD model for flash point (Prediction set) |
| 426.36 |
FP_consensus: Consensus model for flash point (Prediction set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 18 |
experimental value |
| 18.2 |
CN_SVM-GD: SVM-GD model for cetane number (Training set) |
| 17.76 |
CN_SVM-MD: SVM-MD model for cetane number (Training set) |
| 15.7 |
CN_NN-MD: NN-MD model for cetane number (Training set) |
| 16.34 |
CN_GRNN-MD: GRNN-MD model for cetane number (Training set) |