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: | 68 | |
|---|---|---|
| Name: | ethanol | |
| Description: | ||
| Labels: | Alcohols | |
| CAS: | ||
| InChi Code: | InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 286 |
experimental value |
| 279.94 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 283.84 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 280.63 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 276.18 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 280.15 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 9.5 |
experimental value |
| 9.23 |
CN_SVM-GD: SVM-GD model for cetane number (Training set) |
| 9.27 |
CN_SVM-MD: SVM-MD model for cetane number (Training set) |
| 8.81 |
CN_NN-MD: NN-MD model for cetane number (Training set) |
| 11.48 |
CN_GRNN-MD: GRNN-MD model for cetane number (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID9020584 | US EPA CompTox Dashboard |