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: | 297 | |
|---|---|---|
| Name: | benzyl benzoate | |
| Description: | ||
| Labels: | Aromatics, (Oxygenates) | |
| CAS: | ||
| InChi Code: | InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 418.15 |
experimental value |
| 394.88 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 419.95 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 421.18 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 424.11 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 415.03 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| -5.27 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 4.99 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| -5.51 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 42.76 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID8029153 | US EPA CompTox Dashboard |