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: | 312 | |
|---|---|---|
| Name: | methyl benzoate | |
| Description: | ||
| Labels: | Aromatics, (Oxygenates) | |
| CAS: | ||
| InChi Code: | InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 355.15 |
experimental value |
| 367.55 |
FP_PLS-MD: PLS-MD model for flash point (Validation set) |
| 349.35 |
FP_SVM-GD: SVM-GD model for flash point (Validation set) |
| 347.54 |
FP_NN-MD: NN-MD model for flash point (Validation set) |
| 343.45 |
FP_NN-GD: NN-GD model for flash point (Validation set) |
| 351.98 |
FP_consensus: Consensus model for flash point (Validation set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| -24.58 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| -5.09 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| -7.65 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 47.49 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID5025572 | US EPA CompTox Dashboard |