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: | 230 | |
|---|---|---|
| Name: | biphenyl | |
| Description: | ||
| Labels: | Aromatics | |
| CAS: | ||
| InChi Code: | InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 386 |
experimental value |
| 381.45 |
FP_PLS-MD: PLS-MD model for flash point (Test set) |
| 392.21 |
FP_SVM-GD: SVM-GD model for flash point (Test set) |
| 376.45 |
FP_NN-MD: NN-MD model for flash point (Test set) |
| 378.59 |
FP_NN-GD: NN-GD model for flash point (Test set) |
| 382.17 |
FP_consensus: Consensus model for flash point (Test set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 21 |
experimental value |
| 5.75 |
CN_SVM-GD: SVM-GD model for cetane number (Validation set) |
| 2.97 |
CN_SVM-MD: SVM-MD model for cetane number (Validation set) |
| -1.54 |
CN_NN-MD: NN-MD model for cetane number (Validation set) |
| 10.99 |
CN_GRNN-MD: GRNN-MD model for cetane number (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID4020161 | US EPA CompTox Dashboard |