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: | 174 | |
|---|---|---|
| Name: | 1,2-diphenylethane | |
| Description: | ||
| Labels: | Aromatics | |
| CAS: | ||
| InChi Code: | InChI=1S/C14H14/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10H,11-12H2 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 402.04 |
experimental value |
| 402.86 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 403.3 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 399.75 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 398.85 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 401.19 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 1 |
experimental value |
| 10.56 |
CN_SVM-GD: SVM-GD model for cetane number (Training set) |
| 1.26 |
CN_SVM-MD: SVM-MD model for cetane number (Training set) |
| 3.92 |
CN_NN-MD: NN-MD model for cetane number (Training set) |
| 1.5 |
CN_GRNN-MD: GRNN-MD model for cetane number (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID8041668 | US EPA CompTox Dashboard |