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: | 1000 | |
|---|---|---|
| Name: | 3-ethyl-2,2-dimethylhexane | |
| Description: | ||
| Labels: | Paraffins | |
| CAS: | ||
| InChi Code: | InChI=1S/C10H22/c1-6-8-9(7-2)10(3,4)5/h9H,6-8H2,1-5H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 311 |
experimental value |
| 300.69 |
FP_PLS-MD: PLS-MD model for flash point (Validation set) |
| 304.56 |
FP_SVM-GD: SVM-GD model for flash point (Validation set) |
| 301.98 |
FP_NN-MD: NN-MD model for flash point (Validation set) |
| 303.18 |
FP_NN-GD: NN-GD model for flash point (Validation set) |
| 302.6 |
FP_consensus: Consensus model for flash point (Validation set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 31.5 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 25.83 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 40.99 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 27.34 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |