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: | 333 | |
|---|---|---|
| Name: | oxepan-2-one | |
| Description: | ||
| Labels: | Cyclic, (Oxygenates) | |
| CAS: | ||
| InChi Code: | InChI=1S/C6H10O2/c7-6-4-2-1-3-5-8-6/h1-5H2 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 382.15 |
experimental value |
| 349.93 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 383.95 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 352.29 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 383.39 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 367.39 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| -10.59 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| -3.25 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| -15.94 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 25.27 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID4027159 | US EPA CompTox Dashboard |