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: | 418 | |
|---|---|---|
| Name: | ethyl (2E)-hex-3-enoate | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h5-6H,3-4,7H2,1-2H3/b6-5+ |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 332.15 |
experimental value |
| 328.08 |
FP_PLS-MD: PLS-MD model for flash point (Test set) |
| 337.81 |
FP_SVM-GD: SVM-GD model for flash point (Test set) |
| 331.37 |
FP_NN-MD: NN-MD model for flash point (Test set) |
| 330.8 |
FP_NN-GD: NN-GD model for flash point (Test set) |
| 332.02 |
FP_consensus: Consensus model for flash point (Test set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 20.29 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 11.2 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 12.74 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 25.96 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |