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: | 502 | |
|---|---|---|
| Name: | methyl (3E)-hex-3-enoate | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C7H12O2/c1-3-4-5-6-7(8)9-2/h4-5H,3,6H2,1-2H3/b5-4+ |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 319.15 |
experimental value |
| 321.41 |
FP_PLS-MD: PLS-MD model for flash point (Test set) |
| 323.46 |
FP_SVM-GD: SVM-GD model for flash point (Test set) |
| 320.63 |
FP_NN-MD: NN-MD model for flash point (Test set) |
| 318.24 |
FP_NN-GD: NN-GD model for flash point (Test set) |
| 320.94 |
FP_consensus: Consensus model for flash point (Test set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 16.4 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 10.79 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 10.12 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 24.89 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID7062376 | US EPA CompTox Dashboard |