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: | 1003 | |
|---|---|---|
| Name: | 3-ethyl-2,3,4-trimethylpentane | |
| Description: | ||
| Labels: | Paraffins | |
| CAS: | ||
| InChi Code: | InChI=1S/C10H22/c1-7-10(6,8(2)3)9(4)5/h8-9H,7H2,1-6H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 304 |
experimental value |
| 303.05 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 301.26 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 299.73 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 298.29 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 300.58 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 11 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 12.8 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 15.54 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 21.08 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |