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: | 908 | |
|---|---|---|
| Name: | (9S,10S)-dimethyloctadecane | |
| Description: | ||
| Labels: | Paraffins | |
| CAS: | ||
| InChi Code: | InChI=1S/C20H42/c1-5-7-9-11-13-15-17-19(3)20(4)18-16-14-12-10-8-6-2/h19-20H,5-18H2,1-4H3/t19-,20-/m0/s1 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 414.97 |
FP_PLS-MD: PLS-MD model for flash point (Prediction set) |
| 439.57 |
FP_SVM-GD: SVM-GD model for flash point (Prediction set) |
| 428.09 |
FP_NN-MD: NN-MD model for flash point (Prediction set) |
| 427.31 |
FP_NN-GD: NN-GD model for flash point (Prediction set) |
| 427.48 |
FP_consensus: Consensus model for flash point (Prediction set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 59 |
experimental value |
| 59.23 |
CN_SVM-GD: SVM-GD model for cetane number (Validation set) |
| 48.85 |
CN_SVM-MD: SVM-MD model for cetane number (Validation set) |
| 51.86 |
CN_NN-MD: NN-MD model for cetane number (Validation set) |
| 59.73 |
CN_GRNN-MD: GRNN-MD model for cetane number (Validation set) |