(3r)-butane-1,3-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 | 380.39 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 390.30 | 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 | 87.36 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 120.62 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 164.87 | J mol-1 K-1 |
| Rotational | 112.27 | J mol-1 K-1 |
| Vibrational | 69.51 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 346.66 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | -450.65 | kJ mol-1 |
Molecular Orbitals
- 1 -551.75 eV View
- 2 -549.84 eV View
- 3 -302.20 eV View
- 4 -301.59 eV View
- 5 -300.68 eV View
- 6 -300.06 eV View
- 7 -35.92 eV View
- 8 -34.37 eV View
- 9 -27.46 eV View
- 10 -25.37 eV View
- 11 -22.17 eV View
- 12 -20.21 eV View
- 13 -17.72 eV View
- 14 -17.18 eV View
- 15 -16.00 eV View
- 16 -15.15 eV View
- 17 -14.09 eV View
- 18 -13.64 eV View
- 19 -13.06 eV View
- 20 -12.86 eV View
- 21 -12.36 eV View
- 22 -11.55 eV View
- 23 -10.67 eV View
- 24 -9.42 eV View
- 25 -8.74 eV View
- 26 14.32 eV View
- 27 15.83 eV View
- 28 16.34 eV View
- 29 17.24 eV View
- 30 18.01 eV View
- 31 18.55 eV View
- 32 18.79 eV View
- 33 19.86 eV View
- 34 19.90 eV View
- 35 20.31 eV View
- 36 20.40 eV View
- 37 20.97 eV View
- 38 21.22 eV View
- 39 21.77 eV View
- 40 22.65 eV View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | 1.58 | kJ mol-1 |
| Polar Solvation Energy | -19.07 | kJ mol-1 |
| Nonpolar Solvation Energy | 20.65 | kJ mol-1 |
| Surface Area | 89.61 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 3.56 | Debye |