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 | 300.90 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 310.81 | 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 | 69.49 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 102.75 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 162.77 | J mol-1 K-1 |
| Rotational | 108.29 | J mol-1 K-1 |
| Vibrational | 68.57 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 339.62 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | -418.95 | kJ mol-1 |
Molecular Orbitals
- 1 -551.02 eV View
- 2 -550.88 eV View
- 3 -301.84 eV View
- 4 -301.69 eV View
- 5 -300.58 eV View
- 6 -35.26 eV View
- 7 -35.07 eV View
- 8 -27.05 eV View
- 9 -23.20 eV View
- 10 -20.64 eV View
- 11 -17.49 eV View
- 12 -16.48 eV View
- 13 -16.26 eV View
- 14 -15.65 eV View
- 15 -13.26 eV View
- 16 -13.10 eV View
- 17 -12.48 eV View
- 18 -11.15 eV View
- 19 -10.84 eV View
- 20 -9.57 eV View
- 21 -9.38 eV View
- 22 15.12 eV View
- 23 15.69 eV View
- 24 16.85 eV View
- 25 17.59 eV View
- 26 18.38 eV View
- 27 18.89 eV View
- 28 19.77 eV View
- 29 19.87 eV View
- 30 20.63 eV View
- 31 20.95 eV View
- 32 21.39 eV View
- 33 21.87 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 72.81 cm-1 View
- 2 103.37 cm-1 View
- 3 156.76 cm-1 View
- 4 193.84 cm-1 View
- 5 299.21 cm-1 View
- 6 379.64 cm-1 View
- 7 524.39 cm-1 View
- 8 803.73 cm-1 View
- 9 895.26 cm-1 View
- 10 967.57 cm-1 View
- 11 1030.51 cm-1 View
- 12 1043.31 cm-1 View
- 13 1086.09 cm-1 View
- 14 1105.56 cm-1 View
- 15 1120.42 cm-1 View
- 16 1131.76 cm-1 View
- 17 1157.92 cm-1 View
- 18 1254.68 cm-1 View
- 19 1285.86 cm-1 View
- 20 1311.71 cm-1 View
- 21 1372.29 cm-1 View
- 22 1375.26 cm-1 View
- 23 1389.82 cm-1 View
- 24 1416.96 cm-1 View
- 25 1429.31 cm-1 View
- 26 2910.11 cm-1 View
- 27 2914.63 cm-1 View
- 28 2962.88 cm-1 View
- 29 2971.28 cm-1 View
- 30 2974.82 cm-1 View
- 31 3042.13 cm-1 View
- 32 3909.10 cm-1 View
- 33 3912.13 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | -6.42 | kJ mol-1 |
| Polar Solvation Energy | -19.97 | kJ mol-1 |
| Nonpolar Solvation Energy | 13.59 | kJ mol-1 |
| Surface Area | 91.02 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 2.22 | Debye |