Propane-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 | 304.01 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 313.92 | 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 | 62.25 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 95.50 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 162.77 | J mol-1 K-1 |
| Rotational | 107.29 | J mol-1 K-1 |
| Vibrational | 41.46 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 311.51 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | -434.97 | kJ mol-1 |
Molecular Orbitals
- 1 -551.75 eV View
- 2 -550.18 eV View
- 3 -302.22 eV View
- 4 -301.59 eV View
- 5 -300.83 eV View
- 6 -35.99 eV View
- 7 -34.62 eV View
- 8 -27.27 eV View
- 9 -23.48 eV View
- 10 -21.09 eV View
- 11 -17.90 eV View
- 12 -16.71 eV View
- 13 -16.05 eV View
- 14 -14.68 eV View
- 15 -14.42 eV View
- 16 -13.59 eV View
- 17 -12.96 eV View
- 18 -11.89 eV View
- 19 -10.78 eV View
- 20 -9.46 eV View
- 21 -8.98 eV View
- 22 14.59 eV View
- 23 15.84 eV View
- 24 16.73 eV View
- 25 17.45 eV View
- 26 18.28 eV View
- 27 18.78 eV View
- 28 19.71 eV View
- 29 19.74 eV View
- 30 20.43 eV View
- 31 20.63 eV View
- 32 21.35 eV View
- 33 22.31 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 138.44 cm-1 View
- 2 222.25 cm-1 View
- 3 330.90 cm-1 View
- 4 388.65 cm-1 View
- 5 422.20 cm-1 View
- 6 556.88 cm-1 View
- 7 626.29 cm-1 View
- 8 881.09 cm-1 View
- 9 896.17 cm-1 View
- 10 920.27 cm-1 View
- 11 1004.20 cm-1 View
- 12 1023.71 cm-1 View
- 13 1063.36 cm-1 View
- 14 1114.63 cm-1 View
- 15 1120.65 cm-1 View
- 16 1129.09 cm-1 View
- 17 1135.11 cm-1 View
- 18 1301.42 cm-1 View
- 19 1331.93 cm-1 View
- 20 1344.65 cm-1 View
- 21 1359.18 cm-1 View
- 22 1375.56 cm-1 View
- 23 1382.77 cm-1 View
- 24 1406.04 cm-1 View
- 25 1473.65 cm-1 View
- 26 2933.27 cm-1 View
- 27 2950.68 cm-1 View
- 28 2973.11 cm-1 View
- 29 3022.10 cm-1 View
- 30 3026.22 cm-1 View
- 31 3050.32 cm-1 View
- 32 3752.74 cm-1 View
- 33 3880.65 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | -5.02 | kJ mol-1 |
| Polar Solvation Energy | -17.18 | kJ mol-1 |
| Nonpolar Solvation Energy | 12.16 | kJ mol-1 |
| Surface Area | 82.43 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 2.97 | Debye |