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: | 371 | |
|---|---|---|
| Name: | butyl ethanoate | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 295 |
experimental value |
| 305.9 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 298.88 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 297.21 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 301.1 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 300.77 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 18.23 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 10.33 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 20.58 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 48.44 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID3021982 | US EPA CompTox Dashboard |