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: | 441 | |
|---|---|---|
| Name: | ethyl methanoate | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 253.15 |
experimental value |
| 297.25 |
FP_PLS-MD: PLS-MD model for flash point (Test set) |
| 262.11 |
FP_SVM-GD: SVM-GD model for flash point (Test set) |
| 276.67 |
FP_NN-MD: NN-MD model for flash point (Test set) |
| 268.1 |
FP_NN-GD: NN-GD model for flash point (Test set) |
| 276.04 |
FP_consensus: Consensus model for flash point (Test set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 5.85 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 5.63 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 7.72 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 25.74 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID6040117 | US EPA CompTox Dashboard |