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: | 967 | |
|---|---|---|
| Name: | 2,3,4,5-tetramethylhexane | |
| Description: | ||
| Labels: | Paraffins | |
| CAS: | ||
| InChi Code: | InChI=1S/C10H22/c1-7(2)9(5)10(6)8(3)4/h7-10H,1-6H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 304 |
experimental value |
| 303.95 |
FP_PLS-MD: PLS-MD model for flash point (Validation set) |
| 300.11 |
FP_SVM-GD: SVM-GD model for flash point (Validation set) |
| 304.31 |
FP_NN-MD: NN-MD model for flash point (Validation set) |
| 296.29 |
FP_NN-GD: NN-GD model for flash point (Validation set) |
| 301.16 |
FP_consensus: Consensus model for flash point (Validation set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 27.01 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 14.99 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 15.87 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 23.83 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |