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: | 970 | |
|---|---|---|
| Name: | 2,3(R)-dimethylpentane | |
| Description: | ||
| Labels: | Paraffins | |
| CAS: | ||
| InChi Code: | InChI=1S/C7H16/c1-5-7(4)6(2)3/h6-7H,5H2,1-4H3/t7-/m1/s1 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 262.23 |
FP_PLS-MD: PLS-MD model for flash point (Prediction set) |
| 258.02 |
FP_SVM-GD: SVM-GD model for flash point (Prediction set) |
| 259.91 |
FP_NN-MD: NN-MD model for flash point (Prediction set) |
| 257.2 |
FP_NN-GD: NN-GD model for flash point (Prediction set) |
| 259.34 |
FP_consensus: Consensus model for flash point (Prediction set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 21 |
experimental value |
| 21.27 |
CN_SVM-GD: SVM-GD model for cetane number (Training set) |
| 21.55 |
CN_SVM-MD: SVM-MD model for cetane number (Training set) |
| 30.19 |
CN_NN-MD: NN-MD model for cetane number (Training set) |
| 24.41 |
CN_GRNN-MD: GRNN-MD model for cetane number (Training set) |