Benzene
CAS Number: 71-43-2
Molecular Mass: 78.11 g/mol
Formula: C6H6
Smiles: C=1C=CC=CC1
Melting point: 5.5 °C
Boiling point: 80.1 °C
Density: 0.8756 g/cm3
Dipole moment: 0.0 D
Refractive index: 1.5011
Density as a function of temperature
| Temperature [K] | Density | Reference | Comment |
|---|---|---|---|
| 273.15 | 0.9007 | W. M. Haynes, CRC Handbook of Chemistry and Physics, 97th Ed | - |
| 283.15 | 0.892 | W. M. Haynes, CRC Handbook of Chemistry and Physics, 97th Ed | - |
| 293.15 | 0.879 | W. M. Haynes, CRC Handbook of Chemistry and Physics, 97th Ed | - |
| 303.15 | 0.87 | W. M. Haynes, CRC Handbook of Chemistry and Physics, 97th Ed | - |
| 313.15 | 0.861 | W. M. Haynes, CRC Handbook of Chemistry and Physics, 97th Ed | - |
| 323.15 | 0.852 | W. M. Haynes, CRC Handbook of Chemistry and Physics, 97th Ed | - |
| 333.15 | 0.843 | W. M. Haynes, CRC Handbook of Chemistry and Physics, 97th Ed | - |
| 343.15 | 0.834 | W. M. Haynes, CRC Handbook of Chemistry and Physics, 97th Ed | - |
| 353.15 | 0.825 | W. M. Haynes, CRC Handbook of Chemistry and Physics, 97th Ed | - |
| 363.15 | 0.816 | W. M. Haynes, CRC Handbook of Chemistry and Physics, 97th Ed | - |
| 373.15 | 0.8065 | W. M. Haynes, CRC Handbook of Chemistry and Physics, 97th Ed | - |
Molecule 3D descriptors
| Descriptor | Value |
|---|---|
| PMI1 | 88.7258 |
| PMI2 | 88.7258 |
| PMI3 | 177.4515 |
| NPR1 | 0.5000 |
| NPR2 | 0.5000 |
| RadiusOfGyration | 1.5072 |
| InertialShapeFactor | 0.0056 |
| Eccentricity | 0.8660 |
| Asphericity | 0.2500 |
| SpherocityIndex | 0.0000 |
| PBF | 0.0000 |