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: | 349 | |
|---|---|---|
| Name: | 2,2-dimethylpropyl methanoate | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C6H12O2/c1-6(2,3)4-8-5-7/h5H,4H2,1-3H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 311 |
experimental value |
| 312.13 |
FP_PLS-MD: PLS-MD model for flash point (Validation set) |
| 299.17 |
FP_SVM-GD: SVM-GD model for flash point (Validation set) |
| 303.72 |
FP_NN-MD: NN-MD model for flash point (Validation set) |
| 300.13 |
FP_NN-GD: NN-GD model for flash point (Validation set) |
| 303.79 |
FP_consensus: Consensus model for flash point (Validation set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 18.4 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 8.26 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 7 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 28.02 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |