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: | 290 | |
|---|---|---|
| Name: | 4-ethylphenol | |
| Description: | ||
| Labels: | Aromatics, (Oxygenates) | |
| CAS: | ||
| InChi Code: | InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 373.15 |
experimental value |
| 367.43 |
FP_PLS-MD: PLS-MD model for flash point (Validation set) |
| 368.96 |
FP_SVM-GD: SVM-GD model for flash point (Validation set) |
| 366.83 |
FP_NN-MD: NN-MD model for flash point (Validation set) |
| 369.12 |
FP_NN-GD: NN-GD model for flash point (Validation set) |
| 368.08 |
FP_consensus: Consensus model for flash point (Validation set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 15.81 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| -1.8 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| -0.28 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 25.57 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID4021977 | US EPA CompTox Dashboard |