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: | 233 | |
|---|---|---|
| Name: | diphenylmethane | |
| Description: | ||
| Labels: | Aromatics | |
| CAS: | ||
| InChi Code: | InChI=1S/C13H12/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1-10H,11H2 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 403.15 |
experimental value |
| 386.63 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 397.91 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 388.02 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 388.85 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 390.35 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 11 |
experimental value |
| 7.86 |
CN_SVM-GD: SVM-GD model for cetane number (Training set) |
| 10.73 |
CN_SVM-MD: SVM-MD model for cetane number (Training set) |
| 5.64 |
CN_NN-MD: NN-MD model for cetane number (Training set) |
| 10.23 |
CN_GRNN-MD: GRNN-MD model for cetane number (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID1041891 | US EPA CompTox Dashboard |