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: | 300 | |
|---|---|---|
| Name: | butyl benzoate | |
| Description: | ||
| Labels: | Aromatics, (Oxygenates) | |
| CAS: | ||
| InChi Code: | InChI=1S/C11H14O2/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 379.15 |
experimental value |
| 385.57 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 378.76 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 382.34 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 375.97 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 380.67 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| -10.85 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| -0.49 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| -5.28 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 53.99 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID8040694 | US EPA CompTox Dashboard |