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: | 236 | |
|---|---|---|
| Name: | ethylbenzene | |
| Description: | ||
| Labels: | Aromatics | |
| CAS: | ||
| InChi Code: | InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 288.15 |
experimental value |
| 295.14 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 294.69 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 296.16 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 297.75 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 295.94 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 8 |
experimental value |
| -3.7 |
CN_SVM-GD: SVM-GD model for cetane number (Validation set) |
| 10.55 |
CN_SVM-MD: SVM-MD model for cetane number (Validation set) |
| 4.28 |
CN_NN-MD: NN-MD model for cetane number (Validation set) |
| -0.52 |
CN_GRNN-MD: GRNN-MD model for cetane number (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID3020596 | US EPA CompTox Dashboard |