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: | 169 | |
|---|---|---|
| Name: | 1,1-diphenylethane | |
| Description: | ||
| Labels: | Aromatics | |
| CAS: | ||
| InChi Code: | InChI=1S/C14H14/c1-12(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-12H,1H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 402.04 |
experimental value |
| 391.17 |
FP_PLS-MD: PLS-MD model for flash point (Test set) |
| 399.04 |
FP_SVM-GD: SVM-GD model for flash point (Test set) |
| 394.96 |
FP_NN-MD: NN-MD model for flash point (Test set) |
| 394.16 |
FP_NN-GD: NN-GD model for flash point (Test set) |
| 394.83 |
FP_consensus: Consensus model for flash point (Test set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 9.07 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 10.03 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| -3.84 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 8.78 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID6041218 | US EPA CompTox Dashboard |