Octane
CAS Number: 111-65-9
Molecular Mass: 114.23 g/mol
Formula: C8H18
Smiles: CCCCCCCC
Melting point: -56.76 °C
Boiling point: 125.6 °C
Density: 0.7036 g/cm3
Dipole moment: 0.0 D
Refractive index: 1.3944
Density as a function of temperature
| Temperature [K] | Density | Reference | Comment |
|---|---|---|---|
| 273.15 | 0.7185 | W. M. Haynes, CRC Handbook of Chemistry and Physics, 97th Ed | - |
| 283.15 | 0.7106 | W. M. Haynes, CRC Handbook of Chemistry and Physics, 97th Ed | - |
| 293.15 | 0.7027 | W. M. Haynes, CRC Handbook of Chemistry and Physics, 97th Ed | - |
| 303.15 | 0.6945 | W. M. Haynes, CRC Handbook of Chemistry and Physics, 97th Ed | - |
| 313.15 | 0.6863 | W. M. Haynes, CRC Handbook of Chemistry and Physics, 97th Ed | - |
| 323.15 | 0.6779 | W. M. Haynes, CRC Handbook of Chemistry and Physics, 97th Ed | - |
| 333.15 | 0.6694 | W. M. Haynes, CRC Handbook of Chemistry and Physics, 97th Ed | - |
| 343.15 | 0.6608 | W. M. Haynes, CRC Handbook of Chemistry and Physics, 97th Ed | - |
| 353.15 | 0.652 | W. M. Haynes, CRC Handbook of Chemistry and Physics, 97th Ed | - |
| 363.15 | 0.643 | W. M. Haynes, CRC Handbook of Chemistry and Physics, 97th Ed | - |
| 373.15 | 0.6338 | W. M. Haynes, CRC Handbook of Chemistry and Physics, 97th Ed | - |
Molecule 3D descriptors
| Descriptor | Value |
|---|---|
| PMI1 | 79.6655 |
| PMI2 | 838.5109 |
| PMI3 | 879.4546 |
| NPR1 | 0.0906 |
| NPR2 | 0.9534 |
| RadiusOfGyration | 2.8051 |
| InertialShapeFactor | 0.0120 |
| Eccentricity | 0.9959 |
| Asphericity | 0.7533 |
| SpherocityIndex | 0.1721 |
| PBF | 0.5822 |