Heptane
CAS Number: 142-82-5
Molecular Mass: 100.2 g/mol
Formula: C7H16
Smiles: CCCCCCC
Melting point: -90.6 °C
Boiling point: 98.4 °C
Density: 0.68 g/cm3
Dipole moment: - D
Refractive index: 1.3855
Density as a function of temperature
| Temperature [K] | Density | Reference | Comment |
|---|---|---|---|
| 273.15 | 0.7004 | W. M. Haynes, CRC Handbook of Chemistry and Physics, 97th Ed | - |
| 283.15 | 0.6921 | W. M. Haynes, CRC Handbook of Chemistry and Physics, 97th Ed | - |
| 293.15 | 0.6837 | W. M. Haynes, CRC Handbook of Chemistry and Physics, 97th Ed | - |
| 303.15 | 0.6751 | W. M. Haynes, CRC Handbook of Chemistry and Physics, 97th Ed | - |
| 313.15 | 0.6664 | W. M. Haynes, CRC Handbook of Chemistry and Physics, 97th Ed | - |
| 323.15 | 0.6575 | W. M. Haynes, CRC Handbook of Chemistry and Physics, 97th Ed | - |
| 333.15 | 0.6485 | W. M. Haynes, CRC Handbook of Chemistry and Physics, 97th Ed | - |
| 343.15 | 0.6393 | W. M. Haynes, CRC Handbook of Chemistry and Physics, 97th Ed | - |
| 353.15 | 0.6298 | W. M. Haynes, CRC Handbook of Chemistry and Physics, 97th Ed | - |
| 363.15 | 0.6202 | W. M. Haynes, CRC Handbook of Chemistry and Physics, 97th Ed | - |
| 373.15 | 0.6102 | W. M. Haynes, CRC Handbook of Chemistry and Physics, 97th Ed | - |
Molecule 3D descriptors
| Descriptor | Value |
|---|---|
| PMI1 | 100.6198 |
| PMI2 | 489.4966 |
| PMI3 | 522.8457 |
| NPR1 | 0.1924 |
| NPR2 | 0.9362 |
| RadiusOfGyration | 2.3566 |
| InertialShapeFactor | 0.0093 |
| Eccentricity | 0.9813 |
| Asphericity | 0.5338 |
| SpherocityIndex | 0.3205 |
| PBF | 0.7633 |