3-sulfanylpropane-1-sulfonic acid
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 | 311.93 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 321.84 | 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 | 129.03 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 162.29 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 171.72 | J mol-1 K-1 |
| Rotational | 125.45 | J mol-1 K-1 |
| Vibrational | 143.31 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 440.49 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | -535.73 | kJ mol-1 |
Molecular Orbitals
- 1 -2485.45 eV View
- 2 -2473.55 eV View
- 3 -550.96 eV View
- 4 -547.40 eV View
- 5 -547.17 eV View
- 6 -302.22 eV View
- 7 -301.98 eV View
- 8 -301.87 eV View
- 9 -249.60 eV View
- 10 -238.94 eV View
- 11 -185.36 eV View
- 12 -185.28 eV View
- 13 -185.24 eV View
- 14 -174.64 eV View
- 15 -174.56 eV View
- 16 -174.47 eV View
- 17 -38.84 eV View
- 18 -34.98 eV View
- 19 -34.39 eV View
- 20 -29.64 eV View
- 21 -27.24 eV View
- 22 -24.56 eV View
- 23 -21.95 eV View
- 24 -21.15 eV View
- 25 -18.80 eV View
- 26 -17.44 eV View
- 27 -16.40 eV View
- 28 -16.15 eV View
- 29 -15.30 eV View
- 30 -14.51 eV View
- 31 -14.34 eV View
- 32 -13.40 eV View
- 33 -13.13 eV View
- 34 -12.92 eV View
- 35 -11.13 eV View
- 36 -11.01 eV View
- 37 -8.79 eV View
- 38 -8.76 eV View
- 39 -8.45 eV View
- 40 -8.36 eV View
- 41 -8.24 eV View
- 42 8.77 eV View
- 43 9.60 eV View
- 44 10.40 eV View
- 45 12.70 eV View
- 46 14.39 eV View
- 47 14.50 eV View
- 48 15.79 eV View
- 49 16.68 eV View
- 50 17.63 eV View
- 51 18.25 eV View
- 52 18.54 eV View
- 53 19.50 eV View
- 54 19.60 eV View
- 55 20.08 eV View
- 56 20.29 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 28.37 cm-1 View
- 2 47.08 cm-1 View
- 3 78.66 cm-1 View
- 4 128.18 cm-1 View
- 5 145.13 cm-1 View
- 6 160.65 cm-1 View
- 7 220.24 cm-1 View
- 8 271.61 cm-1 View
- 9 292.13 cm-1 View
- 10 358.06 cm-1 View
- 11 384.93 cm-1 View
- 12 396.11 cm-1 View
- 13 466.05 cm-1 View
- 14 672.38 cm-1 View
- 15 701.37 cm-1 View
- 16 758.55 cm-1 View
- 17 787.22 cm-1 View
- 18 861.62 cm-1 View
- 19 890.16 cm-1 View
- 20 891.85 cm-1 View
- 21 931.66 cm-1 View
- 22 989.74 cm-1 View
- 23 1023.75 cm-1 View
- 24 1059.20 cm-1 View
- 25 1085.19 cm-1 View
- 26 1124.04 cm-1 View
- 27 1134.98 cm-1 View
- 28 1149.87 cm-1 View
- 29 1219.13 cm-1 View
- 30 1247.59 cm-1 View
- 31 1350.91 cm-1 View
- 32 1374.13 cm-1 View
- 33 1395.92 cm-1 View
- 34 1401.21 cm-1 View
- 35 1716.97 cm-1 View
- 36 2933.32 cm-1 View
- 37 2945.79 cm-1 View
- 38 2985.13 cm-1 View
- 39 3015.33 cm-1 View
- 40 3041.41 cm-1 View
- 41 3062.35 cm-1 View
- 42 3909.55 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | -37.65 | kJ mol-1 |
| Polar Solvation Energy | -63.84 | kJ mol-1 |
| Nonpolar Solvation Energy | 26.21 | kJ mol-1 |
| Surface Area | 136.81 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 5.83 | Debye |