Isobutanol
CAS Number: 78-83-1
Molecular Mass: 74.12 g/mol
Formula: C4H10O
Smiles: CC(C)CO
Melting point: -108.0 °C
Boiling point: 107.89 °C
Density: 0.8018 g/cm3
Dipole moment: - D
Refractive index: 1.3955
Density as a function of temperature
| Temperature [K] | Density | Reference | Comment |
|---|---|---|---|
| 288.15 | 0.80588 | 10.1021/acs.jced.6b00640 | - |
| 293.15 | 0.80203 | 10.1021/acs.jced.6b00640 | - |
| 298.15 | 0.79816 | 10.1021/acs.jced.6b00640 | - |
| 303.15 | 0.79425 | 10.1021/acs.jced.6b00640 | - |
| 308.15 | 0.79031 | 10.1021/acs.jced.6b00640 | - |
| 313.15 | 0.78631 | 10.1021/acs.jced.6b00640 | - |
| 318.15 | 0.78226 | 10.1021/acs.jced.6b00640 | - |
| 323.15 | 0.77814 | 10.1021/acs.jced.6b00640 | - |
Molecule 3D descriptors
| Descriptor | Value |
|---|---|
| PMI1 | 66.0945 |
| PMI2 | 145.0815 |
| PMI3 | 191.1228 |
| NPR1 | 0.3458 |
| NPR2 | 0.7591 |
| RadiusOfGyration | 1.6473 |
| InertialShapeFactor | 0.0115 |
| Eccentricity | 0.9383 |
| Asphericity | 0.2965 |
| SpherocityIndex | 0.3602 |
| PBF | 0.5025 |