Acetonitrile
CAS Number: 75-05-8
Molecular Mass: 41.05 g/mol
Formula: C2H3N
Smiles: N#CC
Melting point: -45.0 °C
Boiling point: 81.6 °C
Density: 0.78745 g/cm3
Dipole moment: 3.92 D
Refractive index: 1.33934
Density as a function of temperature
| Temperature [K] | Density | Reference | Comment |
|---|---|---|---|
| 293.15 | 0.7825 | W. M. Haynes, CRC Handbook of Chemistry and Physics, 97th Ed | - |
| 303.15 | 0.7707 | W. M. Haynes, CRC Handbook of Chemistry and Physics, 97th Ed | - |
| 313.15 | 0.7591 | W. M. Haynes, CRC Handbook of Chemistry and Physics, 97th Ed | - |
| 323.15 | 0.7473 | W. M. Haynes, CRC Handbook of Chemistry and Physics, 97th Ed | - |
| 333.15 | 0.7353 | W. M. Haynes, CRC Handbook of Chemistry and Physics, 97th Ed | - |
| 343.15 | 0.7231 | W. M. Haynes, CRC Handbook of Chemistry and Physics, 97th Ed | - |
| 353.15 | 0.7106 | W. M. Haynes, CRC Handbook of Chemistry and Physics, 97th Ed | - |
| 363.15 | 0.698 | W. M. Haynes, CRC Handbook of Chemistry and Physics, 97th Ed | - |
| 373.15 | 0.6851 | W. M. Haynes, CRC Handbook of Chemistry and Physics, 97th Ed | - |
Molecule 3D descriptors
| Descriptor | Value |
|---|---|
| PMI1 | 3.1626 |
| PMI2 | 55.3028 |
| PMI3 | 55.3028 |
| NPR1 | 0.0572 |
| NPR2 | 1.0000 |
| RadiusOfGyration | 1.1771 |
| InertialShapeFactor | 0.3162 |
| Eccentricity | 0.9984 |
| Asphericity | 0.8402 |
| SpherocityIndex | 0.4208 |
| PBF | 0.3260 |