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: | 229 | |
|---|---|---|
| Name: | benzene | |
| Description: | ||
| Labels: | Aromatics | |
| CAS: | ||
| InChi Code: | InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 262 |
experimental value |
| 274.35 |
FP_PLS-MD: PLS-MD model for flash point (Test set) |
| 267.72 |
FP_SVM-GD: SVM-GD model for flash point (Test set) |
| 264.55 |
FP_NN-MD: NN-MD model for flash point (Test set) |
| 270.29 |
FP_NN-GD: NN-GD model for flash point (Test set) |
| 269.24 |
FP_consensus: Consensus model for flash point (Test set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 2 |
experimental value |
| -19.63 |
CN_SVM-GD: SVM-GD model for cetane number (Unreliable experimental values) |
| 28.04 |
CN_SVM-MD: SVM-MD model for cetane number (Unreliable experimental values) |
| 0.68 |
CN_NN-MD: NN-MD model for cetane number (Unreliable experimental values) |
| 21.21 |
CN_GRNN-MD: GRNN-MD model for cetane number (Unreliable experimental values) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID3039242 | US EPA CompTox Dashboard |