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: | 430 | |
|---|---|---|
| Name: | ethyl decanoate | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C12H24O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h3-11H2,1-2H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 375.15 |
experimental value |
| 375.11 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 378.78 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 378.23 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 380.89 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 378.25 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 51.2 |
experimental value |
| 48.34 |
CN_SVM-GD: SVM-GD model for cetane number (Validation set) |
| 45.94 |
CN_SVM-MD: SVM-MD model for cetane number (Validation set) |
| 45.44 |
CN_NN-MD: NN-MD model for cetane number (Validation set) |
| 44.05 |
CN_GRNN-MD: GRNN-MD model for cetane number (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID0044363 | US EPA CompTox Dashboard |