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: | 298 | |
|---|---|---|
| Name: | benzyl ethanoate | |
| Description: | ||
| Labels: | Aromatics, (Oxygenates) | |
| CAS: | ||
| InChi Code: | InChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 363.15 |
experimental value |
| 352.88 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 358.93 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 359.36 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 354.98 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 356.55 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| -20.78 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| -2.38 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| -6.03 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 48.08 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID0020151 | US EPA CompTox Dashboard |