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: | 334 | |
|---|---|---|
| Name: | oxetan-2-one | |
| Description: | ||
| Labels: | Cyclic, (Oxygenates) | |
| CAS: | ||
| InChi Code: | InChI=1S/C3H4O2/c4-3-1-2-5-3/h1-2H2 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 343.15 |
experimental value |
| 322.03 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 344.96 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 340.23 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 352.87 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 340.01 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| -28.24 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 28.05 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| -10.45 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 23.99 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID8021197 | US EPA CompTox Dashboard |