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: | 610 | |
|---|---|---|
| Name: | undecyl methanoate | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-14-12-13/h12H,2-11H2,1H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 385 |
experimental value |
| 391.71 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 384.33 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 385.22 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 386.88 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 387.04 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 72.47 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 52.84 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 53.38 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 48.38 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |