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: | 313 | |
|---|---|---|
| Name: | n-propyl benzoate | |
| Description: | ||
| Labels: | Aromatics, (Oxygenates) | |
| CAS: | ||
| InChi Code: | InChI=1S/C10H12O2/c1-2-8-12-10(11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 371.15 |
experimental value |
| 378.16 |
FP_PLS-MD: PLS-MD model for flash point (Test set) |
| 368.82 |
FP_SVM-GD: SVM-GD model for flash point (Test set) |
| 371.62 |
FP_NN-MD: NN-MD model for flash point (Test set) |
| 365.89 |
FP_NN-GD: NN-GD model for flash point (Test set) |
| 371.13 |
FP_consensus: Consensus model for flash point (Test set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| -16.16 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| -4.37 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| -6.11 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 47.2 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID4044878 | US EPA CompTox Dashboard |