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: | 373 | |
|---|---|---|
| Name: | butyl methanoate | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C5H10O2/c1-2-3-4-7-5-6/h5H,2-4H2,1H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 291 |
experimental value |
| 320.61 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 294.39 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 303.68 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 296.66 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 303.84 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 20.48 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 3.47 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 14.79 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 26.24 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID2060468 | US EPA CompTox Dashboard |