Heptane-1-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 | 576.18 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 586.09 | 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 | 140.17 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 173.43 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 169.65 | J mol-1 K-1 |
| Rotational | 124.79 | J mol-1 K-1 |
| Vibrational | 152.71 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 447.15 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | -154.33 | kJ mol-1 |
Molecular Orbitals
- 1 -2472.98 eV View
- 2 -301.52 eV View
- 3 -300.86 eV View
- 4 -300.64 eV View
- 5 -300.50 eV View
- 6 -300.48 eV View
- 7 -300.44 eV View
- 8 -300.25 eV View
- 9 -238.38 eV View
- 10 -174.08 eV View
- 11 -174.00 eV View
- 12 -173.90 eV View
- 13 -29.05 eV View
- 14 -28.15 eV View
- 15 -26.73 eV View
- 16 -24.97 eV View
- 17 -23.03 eV View
- 18 -21.34 eV View
- 19 -20.82 eV View
- 20 -20.54 eV View
- 21 -17.32 eV View
- 22 -16.50 eV View
- 23 -15.43 eV View
- 24 -15.31 eV View
- 25 -14.97 eV View
- 26 -14.24 eV View
- 27 -13.83 eV View
- 28 -13.58 eV View
- 29 -12.93 eV View
- 30 -12.48 eV View
- 31 -12.31 eV View
- 32 -11.84 eV View
- 33 -11.83 eV View
- 34 -11.56 eV View
- 35 -11.29 eV View
- 36 -10.09 eV View
- 37 -8.24 eV View
- 38 11.08 eV View
- 39 13.35 eV View
- 40 15.18 eV View
- 41 15.78 eV View
- 42 16.20 eV View
- 43 17.54 eV View
- 44 17.56 eV View
- 45 17.61 eV View
- 46 18.10 eV View
- 47 18.72 eV View
- 48 18.96 eV View
- 49 19.46 eV View
- 50 19.69 eV View
- 51 20.15 eV View
- 52 20.29 eV View
- 53 20.36 eV View
- 54 20.58 eV View
- 55 21.16 eV View
- 56 21.43 eV View
- 57 21.50 eV View
- 58 21.93 eV View
- 59 22.02 eV View
- 60 22.47 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 41.62 cm-1 View
- 2 68.83 cm-1 View
- 3 84.00 cm-1 View
- 4 85.68 cm-1 View
- 5 116.42 cm-1 View
- 6 126.44 cm-1 View
- 7 182.78 cm-1 View
- 8 196.38 cm-1 View
- 9 198.01 cm-1 View
- 10 264.54 cm-1 View
- 11 351.18 cm-1 View
- 12 470.17 cm-1 View
- 13 506.14 cm-1 View
- 14 737.13 cm-1 View
- 15 759.77 cm-1 View
- 16 778.80 cm-1 View
- 17 800.39 cm-1 View
- 18 847.94 cm-1 View
- 19 905.22 cm-1 View
- 20 951.53 cm-1 View
- 21 957.66 cm-1 View
- 22 990.86 cm-1 View
- 23 1049.15 cm-1 View
- 24 1087.50 cm-1 View
- 25 1108.97 cm-1 View
- 26 1118.23 cm-1 View
- 27 1119.21 cm-1 View
- 28 1124.19 cm-1 View
- 29 1134.42 cm-1 View
- 30 1138.07 cm-1 View
- 31 1142.02 cm-1 View
- 32 1148.74 cm-1 View
- 33 1159.63 cm-1 View
- 34 1168.84 cm-1 View
- 35 1171.24 cm-1 View
- 36 1191.65 cm-1 View
- 37 1227.61 cm-1 View
- 38 1274.33 cm-1 View
- 39 1331.06 cm-1 View
- 40 1367.10 cm-1 View
- 41 1378.82 cm-1 View
- 42 1385.01 cm-1 View
- 43 1400.08 cm-1 View
- 44 1406.50 cm-1 View
- 45 1408.88 cm-1 View
- 46 1411.41 cm-1 View
- 47 1413.77 cm-1 View
- 48 1419.70 cm-1 View
- 49 1426.73 cm-1 View
- 50 1436.99 cm-1 View
- 51 1708.81 cm-1 View
- 52 2936.68 cm-1 View
- 53 2943.36 cm-1 View
- 54 2950.90 cm-1 View
- 55 2956.87 cm-1 View
- 56 2959.59 cm-1 View
- 57 2978.72 cm-1 View
- 58 3025.60 cm-1 View
- 59 3028.01 cm-1 View
- 60 3029.89 cm-1 View
- 61 3030.55 cm-1 View
- 62 3034.19 cm-1 View
- 63 3052.93 cm-1 View
- 64 3078.68 cm-1 View
- 65 3084.86 cm-1 View
- 66 3181.79 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | 2.44 | kJ mol-1 |
| Polar Solvation Energy | -18.51 | kJ mol-1 |
| Nonpolar Solvation Energy | 20.94 | kJ mol-1 |
| Surface Area | 150.38 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 2.61 | Debye |