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: | 450 | |
|---|---|---|
| Name: | ethyl undec-10-enoate | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C13H24O2/c1-3-5-6-7-8-9-10-11-12-13(14)15-4-2/h3H,1,4-12H2,2H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 386.15 |
experimental value |
| 390.43 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 385.47 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 384.71 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 379.78 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 385.1 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 41.77 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 28.93 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 33.44 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 52.15 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID4044828 | US EPA CompTox Dashboard |