1,4-Butanediol
CAS Number: 110-63-4
Molecular Mass: 90.12 g/mol
Formula: C4H10O2
Smiles: OCCCCO
Melting point: 552.5 °C
Boiling point: 404.4 °C
Density: - g/cm3
Dipole moment: - D
Refractive index: 10.723
Molecule 3D descriptors
| Descriptor | Value |
|---|---|
| PMI1 | 31.0277 |
| PMI2 | 435.3434 |
| PMI3 | 451.2863 |
| NPR1 | 0.0688 |
| NPR2 | 0.9647 |
| RadiusOfGyration | 2.2564 |
| InertialShapeFactor | 0.0311 |
| Eccentricity | 0.9976 |
| Asphericity | 0.8083 |
| SpherocityIndex | 0.2724 |
| PBF | 0.5667 |