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: | 343 | |
|---|---|---|
| Name: | 1,2-dimethylpropyl ethanoate | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C7H14O2/c1-5(2)6(3)9-7(4)8/h5-6H,1-4H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 316 |
experimental value |
| 314.19 |
FP_PLS-MD: PLS-MD model for flash point (Test set) |
| 298.72 |
FP_SVM-GD: SVM-GD model for flash point (Test set) |
| 304.13 |
FP_NN-MD: NN-MD model for flash point (Test set) |
| 295.55 |
FP_NN-GD: NN-GD model for flash point (Test set) |
| 303.15 |
FP_consensus: Consensus model for flash point (Test set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 58.47 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 11.3 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 7.52 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 46.14 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |