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: | 354 | |
|---|---|---|
| Name: | 2,3-di(butanoyloxy)propyl butanoate | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C15H26O6/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2/h12H,4-11H2,1-3H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 365.73 |
FP_PLS-MD: PLS-MD model for flash point (Prediction set) |
| 440.03 |
FP_SVM-GD: SVM-GD model for flash point (Prediction set) |
| 434.52 |
FP_NN-MD: NN-MD model for flash point (Prediction set) |
| 453.72 |
FP_NN-GD: NN-GD model for flash point (Prediction set) |
| 423.5 |
FP_consensus: Consensus model for flash point (Prediction set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 6.7 |
experimental value |
| 6.97 |
CN_SVM-GD: SVM-GD model for cetane number (Training set) |
| 6.9 |
CN_SVM-MD: SVM-MD model for cetane number (Training set) |
| 16.52 |
CN_NN-MD: NN-MD model for cetane number (Training set) |
| 6.7 |
CN_GRNN-MD: GRNN-MD model for cetane number (Training set) |