Propane-2-thiol
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 | 269.23 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 279.15 | 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 | 62.02 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 95.28 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 162.76 | J mol-1 K-1 |
| Rotational | 106.52 | J mol-1 K-1 |
| Vibrational | 51.45 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 320.73 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | -55.55 | kJ mol-1 |
Molecular Orbitals
- 1 -2472.83 eV View
- 2 -301.84 eV View
- 3 -300.79 eV View
- 4 -300.66 eV View
- 5 -238.25 eV View
- 6 -173.95 eV View
- 7 -173.87 eV View
- 8 -173.78 eV View
- 9 -28.83 eV View
- 10 -24.70 eV View
- 11 -24.36 eV View
- 12 -20.30 eV View
- 13 -16.59 eV View
- 14 -15.71 eV View
- 15 -15.01 eV View
- 16 -14.06 eV View
- 17 -12.86 eV View
- 18 -12.69 eV View
- 19 -12.19 eV View
- 20 -10.25 eV View
- 21 -8.26 eV View
- 22 10.66 eV View
- 23 13.23 eV View
- 24 16.12 eV View
- 25 17.60 eV View
- 26 17.79 eV View
- 27 18.94 eV View
- 28 19.50 eV View
- 29 20.40 eV View
- 30 20.48 eV View
- 31 20.74 eV View
- 32 21.00 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 141.01 cm-1 View
- 2 163.32 cm-1 View
- 3 190.02 cm-1 View
- 4 276.89 cm-1 View
- 5 333.54 cm-1 View
- 6 445.20 cm-1 View
- 7 674.25 cm-1 View
- 8 918.23 cm-1 View
- 9 954.43 cm-1 View
- 10 965.67 cm-1 View
- 11 972.07 cm-1 View
- 12 1049.21 cm-1 View
- 13 1118.36 cm-1 View
- 14 1143.71 cm-1 View
- 15 1199.76 cm-1 View
- 16 1294.24 cm-1 View
- 17 1391.39 cm-1 View
- 18 1394.13 cm-1 View
- 19 1397.84 cm-1 View
- 20 1402.34 cm-1 View
- 21 1402.79 cm-1 View
- 22 1407.16 cm-1 View
- 23 1713.03 cm-1 View
- 24 2907.91 cm-1 View
- 25 3074.96 cm-1 View
- 26 3076.03 cm-1 View
- 27 3079.87 cm-1 View
- 28 3081.22 cm-1 View
- 29 3173.51 cm-1 View
- 30 3175.64 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | -3.43 | kJ mol-1 |
| Polar Solvation Energy | -19.57 | kJ mol-1 |
| Nonpolar Solvation Energy | 16.13 | kJ mol-1 |
| Surface Area | 92.48 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 2.66 | Debye |