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: | 498 | |
|---|---|---|
| Name: | methyl (2E)-non-2-enoate | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C10H18O2/c1-3-4-5-6-7-8-9-10(11)12-2/h8-9H,3-7H2,1-2H3/b9-8+ |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 364.15 |
experimental value |
| 366.54 |
FP_PLS-MD: PLS-MD model for flash point (Validation set) |
| 362.94 |
FP_SVM-GD: SVM-GD model for flash point (Validation set) |
| 353.11 |
FP_NN-MD: NN-MD model for flash point (Validation set) |
| 352.83 |
FP_NN-GD: NN-GD model for flash point (Validation set) |
| 358.86 |
FP_consensus: Consensus model for flash point (Validation set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 27.84 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 24 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 27.51 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 49.44 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID3047637 | US EPA CompTox Dashboard |