1-Butanol
CAS Number: 71-36-3
Molecular Mass: 74.12 g/mol
Formula: C4H10O
Smiles: OCCCC
Melting point: -89.8 °C
Boiling point: 117.7 °C
Density: 0.8098 g/cm3
Dipole moment: 1.66 D
Refractive index: 1.3993
Density as a function of temperature
| Temperature [K] | Density | Reference | Comment |
|---|---|---|---|
| 273.15 | 0.8293 | W. M. Haynes, CRC Handbook of Chemistry and Physics, 97th Ed | - |
| 283.15 | 0.82 | W. M. Haynes, CRC Handbook of Chemistry and Physics, 97th Ed | - |
| 293.15 | 0.8105 | W. M. Haynes, CRC Handbook of Chemistry and Physics, 97th Ed | - |
| 303.15 | 0.8009 | W. M. Haynes, CRC Handbook of Chemistry and Physics, 97th Ed | - |
| 313.15 | 0.7912 | W. M. Haynes, CRC Handbook of Chemistry and Physics, 97th Ed | - |
| 323.15 | 0.7812 | W. M. Haynes, CRC Handbook of Chemistry and Physics, 97th Ed | - |
| 333.15 | 0.7712 | W. M. Haynes, CRC Handbook of Chemistry and Physics, 97th Ed | - |
| 343.15 | 0.7609 | W. M. Haynes, CRC Handbook of Chemistry and Physics, 97th Ed | - |
| 353.15 | 0.7504 | W. M. Haynes, CRC Handbook of Chemistry and Physics, 97th Ed | - |
| 363.15 | 0.7398 | W. M. Haynes, CRC Handbook of Chemistry and Physics, 97th Ed | - |
| 373.15 | 0.7289 | W. M. Haynes, CRC Handbook of Chemistry and Physics, 97th Ed | - |
Molecule 3D descriptors
| Descriptor | Value |
|---|---|
| PMI1 | 60.7848 |
| PMI2 | 169.8420 |
| PMI3 | 183.0129 |
| NPR1 | 0.3321 |
| NPR2 | 0.9280 |
| RadiusOfGyration | 1.6704 |
| InertialShapeFactor | 0.0153 |
| Eccentricity | 0.9432 |
| Asphericity | 0.3157 |
| SpherocityIndex | 0.5340 |
| PBF | 0.6881 |