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: | 286 | |
|---|---|---|
| Name: | 3-methylphenol | |
| Description: | ||
| Labels: | Aromatics, (Oxygenates) | |
| CAS: | ||
| InChi Code: | InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 368 |
experimental value |
| 368.43 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 365.29 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 361.78 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 362.68 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 364.54 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 14.52 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| -3.47 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| -2.84 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 43.29 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID6024200 | US EPA CompTox Dashboard |