Heptanol
CAS Number: 111-70-6
Molecular Mass: 116.2 g/mol
Formula: C7H16O
Smiles: CCCCCCCO
Melting point: -34.6 °C
Boiling point: 175.8 °C
Density: 0.8219 g/cm3
Dipole moment: - D
Refractive index: 1.4249
Density as a function of temperature
| Temperature [K] | Density | Reference | Comment |
|---|---|---|---|
| 283.15 | 0.8296 | 10.1021/je400630f | - |
| 293.15 | 0.8226 | 10.1021/je400630f | - |
| 298.15 | 0.8191 | 10.1021/je400630f | - |
| 303.15 | 0.8156 | 10.1021/je400630f | - |
| 308.15 | 0.8117 | 10.1016/S0378-3812(97)00267-7 | - |
| 313.15 | 0.8084 | 10.1021/je400630f | - |
| 323.15 | 0.7994 | 10.1021/je980104d | - |
Molecule 3D descriptors
| Descriptor | Value |
|---|---|
| PMI1 | 112.5552 |
| PMI2 | 693.0823 |
| PMI3 | 722.3082 |
| NPR1 | 0.1558 |
| NPR2 | 0.9595 |
| RadiusOfGyration | 2.5641 |
| InertialShapeFactor | 0.0085 |
| Eccentricity | 0.9878 |
| Asphericity | 0.6079 |
| SpherocityIndex | 0.2934 |
| PBF | 0.7773 |