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: | 227 | |
|---|---|---|
| Name: | 7-phenyltridecane | |
| Description: | ||
| Labels: | Aromatics | |
| CAS: | ||
| InChi Code: | InChI=1S/C19H32/c1-3-5-7-10-14-18(15-11-8-6-4-2)19-16-12-9-13-17-19/h9,12-13,16-18H,3-8,10-11,14-15H2,1-2H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 472.96 |
FP_PLS-MD: PLS-MD model for flash point (Prediction set) |
| 416.9 |
FP_SVM-GD: SVM-GD model for flash point (Prediction set) |
| 417.06 |
FP_NN-MD: NN-MD model for flash point (Prediction set) |
| 430 |
FP_NN-GD: NN-GD model for flash point (Prediction set) |
| 434.22 |
FP_consensus: Consensus model for flash point (Prediction set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 41 |
experimental value |
| 47.79 |
CN_SVM-GD: SVM-GD model for cetane number (Validation set) |
| 45.61 |
CN_SVM-MD: SVM-MD model for cetane number (Validation set) |
| 45.25 |
CN_NN-MD: NN-MD model for cetane number (Validation set) |
| 47.02 |
CN_GRNN-MD: GRNN-MD model for cetane number (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID20178730 | US EPA CompTox Dashboard |