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: | 359 | |
|---|---|---|
| Name: | allyl 2-methylpropenoate | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C7H10O2/c1-4-5-9-7(8)6(2)3/h4H,1-2,5H2,3H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 306.15 |
experimental value |
| 300.29 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 306.4 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 314.83 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 307.38 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 307.22 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| -11.5 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 0.17 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| -1.01 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 32.41 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |