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: | 315 | |
|---|---|---|
| Name: | phenol | |
| Description: | ||
| Labels: | Aromatics, (Oxygenates) | |
| CAS: | ||
| InChi Code: | InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 353 |
experimental value |
| 355.89 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 354.81 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 356.37 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 351.76 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 354.71 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 10.1 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| -0.55 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 0.8 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 41.51 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID5021124 | US EPA CompTox Dashboard |