Isobutyl Acetate
CAS Number: 110-19-0
Molecular Mass: 116.16 g/mol
Formula: C6H12O2
Smiles: CC(=O)OCC(C)C
Melting point: -98.85 °C
Boiling point: 116.5 °C
Density: 0.8712 g/cm3
Dipole moment: 1.78 D
Refractive index: 1.3902
Density as a function of temperature
| Temperature [K] | Density | Reference | Comment |
|---|---|---|---|
| 298.15 | 0.86612 | 10.1016/j.fluid.2005.03.014 | - |
| 303.15 | 0.8627 | 10.1007/s10953-011-9652-z | - |
| 308.15 | 0.856 | 10.1021/acs.jced.2c00404 | - |
| 313.15 | 0.8515 | 10.1007/s10953-011-9652-z | - |
Molecule 3D descriptors
| Descriptor | Value |
|---|---|
| PMI1 | 128.1698 |
| PMI2 | 451.4390 |
| PMI3 | 504.8003 |
| NPR1 | 0.2539 |
| NPR2 | 0.8943 |
| RadiusOfGyration | 2.1605 |
| InertialShapeFactor | 0.0070 |
| Eccentricity | 0.9672 |
| Asphericity | 0.4238 |
| SpherocityIndex | 0.2701 |
| PBF | 0.6500 |