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: | 468 | |
|---|---|---|
| Name: | isobutyl 2-methylpropenoate | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C8H14O2/c1-6(2)5-10-8(9)7(3)4/h6H,3,5H2,1-2,4H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 314.15 |
experimental value |
| 322.47 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 312.35 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 314.84 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 315.28 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 316.23 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 39.46 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 40.11 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 36.38 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 28.06 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |