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: | 476 | |
|---|---|---|
| Name: | isobutyl prop-2-enoate | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C7H12O2/c1-4-7(8)9-5-6(2)3/h4,6H,1,5H2,2-3H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 304.26 |
experimental value |
| 337.01 |
FP_PLS-MD: PLS-MD model for flash point (Validation set) |
| 303.97 |
FP_SVM-GD: SVM-GD model for flash point (Validation set) |
| 310.88 |
FP_NN-MD: NN-MD model for flash point (Validation set) |
| 302.25 |
FP_NN-GD: NN-GD model for flash point (Validation set) |
| 313.53 |
FP_consensus: Consensus model for flash point (Validation set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 28.47 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 39.86 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 40.96 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 35.04 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |