Butane-1,4-diol
Molecule Viewer
Thermodynamics at 298.15 K and standard pressure
| Enthalpy | ||
| Property | Value | Unit |
| Translational | 6.20 | kJ mol-1 |
| Rotational | 3.72 | kJ mol-1 |
| Vibrational | 377.73 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 387.64 | kJ mol-1 |
| Heat Capacity at Constant Pressure | ||
| Property | Value | Unit |
| Translational | 20.79 | J mol-1 K-1 |
| Rotational | 12.47 | J mol-1 K-1 |
| Vibrational | 89.70 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 122.95 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 164.87 | J mol-1 K-1 |
| Rotational | 114.20 | J mol-1 K-1 |
| Vibrational | 92.36 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 371.43 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | -440.81 | kJ mol-1 |
Molecular Orbitals
- 1 -550.94 eV View
- 2 -550.89 eV View
- 3 -301.75 eV View
- 4 -301.68 eV View
- 5 -300.55 eV View
- 6 -300.42 eV View
- 7 -35.16 eV View
- 8 -35.09 eV View
- 9 -27.82 eV View
- 10 -24.85 eV View
- 11 -21.74 eV View
- 12 -20.52 eV View
- 13 -17.36 eV View
- 14 -16.79 eV View
- 15 -16.33 eV View
- 16 -15.69 eV View
- 17 -14.45 eV View
- 18 -13.94 eV View
- 19 -12.55 eV View
- 20 -12.24 eV View
- 21 -11.81 eV View
- 22 -11.07 eV View
- 23 -10.75 eV View
- 24 -9.45 eV View
- 25 -9.41 eV View
- 26 15.26 eV View
- 27 15.34 eV View
- 28 16.68 eV View
- 29 17.08 eV View
- 30 17.67 eV View
- 31 18.36 eV View
- 32 19.14 eV View
- 33 19.27 eV View
- 34 19.71 eV View
- 35 20.40 eV View
- 36 20.81 eV View
- 37 20.89 eV View
- 38 21.34 eV View
- 39 21.78 eV View
- 40 22.26 eV View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | -2.61 | kJ mol-1 |
| Polar Solvation Energy | -20.89 | kJ mol-1 |
| Nonpolar Solvation Energy | 18.27 | kJ mol-1 |
| Surface Area | 99.40 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 1.92 | Debye |