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: | 504 | |
|---|---|---|
| Name: | methyl (3E)-pent-3-enoate | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C6H10O2/c1-3-4-5-6(7)8-2/h3-4H,5H2,1-2H3/b4-3+ |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 297.15 |
experimental value |
| 297.89 |
FP_PLS-MD: PLS-MD model for flash point (Validation set) |
| 308.53 |
FP_SVM-GD: SVM-GD model for flash point (Validation set) |
| 307.61 |
FP_NN-MD: NN-MD model for flash point (Validation set) |
| 305.03 |
FP_NN-GD: NN-GD model for flash point (Validation set) |
| 304.77 |
FP_consensus: Consensus model for flash point (Validation set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 12.54 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 12.95 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 14.04 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 24.12 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |