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: | 348 | |
|---|---|---|
| Name: | 2-ethylhexyl prop-2-enoate | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C11H20O2/c1-4-7-8-10(5-2)9-13-11(12)6-3/h6,10H,3-5,7-9H2,1-2H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 355.15 |
experimental value |
| 359 |
FP_PLS-MD: PLS-MD model for flash point (Test set) |
| 361.76 |
FP_SVM-GD: SVM-GD model for flash point (Test set) |
| 361.3 |
FP_NN-MD: NN-MD model for flash point (Test set) |
| 355.07 |
FP_NN-GD: NN-GD model for flash point (Test set) |
| 359.28 |
FP_consensus: Consensus model for flash point (Test set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 40.43 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 19.91 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 23.97 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 35.47 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID9025297 | US EPA CompTox Dashboard |