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: | 345 | |
|---|---|---|
| Name: | 2-ethylhexyl ethanoate | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C10H20O2/c1-4-6-7-10(5-2)8-12-9(3)11/h10H,4-8H2,1-3H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 344.15 |
experimental value |
| 341.28 |
FP_PLS-MD: PLS-MD model for flash point (Validation set) |
| 349.7 |
FP_SVM-GD: SVM-GD model for flash point (Validation set) |
| 355.75 |
FP_NN-MD: NN-MD model for flash point (Validation set) |
| 348.97 |
FP_NN-GD: NN-GD model for flash point (Validation set) |
| 348.92 |
FP_consensus: Consensus model for flash point (Validation set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 52.69 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 26.9 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 29.02 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 34.65 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID8026694 | US EPA CompTox Dashboard |