Octane-1-thiol
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 | 652.96 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 662.88 | 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 | 160.44 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 193.69 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 170.91 | J mol-1 K-1 |
| Rotational | 128.12 | J mol-1 K-1 |
| Vibrational | 177.56 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 476.59 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | -176.97 | kJ mol-1 |
Molecular Orbitals
- 1 -2472.97 eV View
- 2 -301.51 eV View
- 3 -300.86 eV View
- 4 -300.63 eV View
- 5 -300.49 eV View
- 6 -300.44 eV View
- 7 -300.42 eV View
- 8 -300.38 eV View
- 9 -300.22 eV View
- 10 -238.38 eV View
- 11 -174.08 eV View
- 12 -173.99 eV View
- 13 -173.90 eV View
- 14 -29.07 eV View
- 15 -28.34 eV View
- 16 -27.17 eV View
- 17 -25.67 eV View
- 18 -23.96 eV View
- 19 -22.20 eV View
- 20 -21.04 eV View
- 21 -20.68 eV View
- 22 -20.49 eV View
- 23 -17.34 eV View
- 24 -16.67 eV View
- 25 -15.65 eV View
- 26 -15.37 eV View
- 27 -15.09 eV View
- 28 -14.59 eV View
- 29 -14.26 eV View
- 30 -13.76 eV View
- 31 -13.18 eV View
- 32 -12.96 eV View
- 33 -12.67 eV View
- 34 -12.20 eV View
- 35 -12.10 eV View
- 36 -11.75 eV View
- 37 -11.71 eV View
- 38 -11.50 eV View
- 39 -11.04 eV View
- 40 -10.04 eV View
- 41 -8.24 eV View
- 42 11.08 eV View
- 43 13.35 eV View
- 44 15.13 eV View
- 45 15.62 eV View
- 46 15.96 eV View
- 47 17.13 eV View
- 48 17.39 eV View
- 49 17.56 eV View
- 50 17.78 eV View
- 51 18.39 eV View
- 52 18.44 eV View
- 53 19.05 eV View
- 54 19.53 eV View
- 55 19.61 eV View
- 56 19.78 eV View
- 57 20.10 eV View
- 58 20.33 eV View
- 59 20.58 eV View
- 60 20.75 eV View
- 61 20.92 eV View
- 62 21.36 eV View
- 63 21.64 eV View
- 64 21.77 eV View
- 65 22.06 eV View
- 66 22.15 eV View
- 67 22.58 eV View
Jmol._Canvas2D (JSmol) "jmol_orbitals"[x]
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 44.23 cm-1 View
- 2 58.07 cm-1 View
- 3 68.40 cm-1 View
- 4 82.16 cm-1 View
- 5 95.89 cm-1 View
- 6 124.11 cm-1 View
- 7 129.12 cm-1 View
- 8 170.41 cm-1 View
- 9 190.84 cm-1 View
- 10 199.18 cm-1 View
- 11 225.10 cm-1 View
- 12 314.63 cm-1 View
- 13 393.44 cm-1 View
- 14 484.27 cm-1 View
- 15 523.69 cm-1 View
- 16 736.88 cm-1 View
- 17 757.58 cm-1 View
- 18 773.33 cm-1 View
- 19 790.64 cm-1 View
- 20 823.80 cm-1 View
- 21 873.73 cm-1 View
- 22 922.38 cm-1 View
- 23 957.67 cm-1 View
- 24 962.16 cm-1 View
- 25 995.43 cm-1 View
- 26 1049.15 cm-1 View
- 27 1084.12 cm-1 View
- 28 1111.57 cm-1 View
- 29 1113.68 cm-1 View
- 30 1117.02 cm-1 View
- 31 1118.02 cm-1 View
- 32 1122.57 cm-1 View
- 33 1127.41 cm-1 View
- 34 1144.42 cm-1 View
- 35 1148.58 cm-1 View
- 36 1151.10 cm-1 View
- 37 1152.30 cm-1 View
- 38 1157.73 cm-1 View
- 39 1171.71 cm-1 View
- 40 1174.75 cm-1 View
- 41 1190.17 cm-1 View
- 42 1219.82 cm-1 View
- 43 1258.60 cm-1 View
- 44 1306.01 cm-1 View
- 45 1352.68 cm-1 View
- 46 1371.04 cm-1 View
- 47 1382.86 cm-1 View
- 48 1385.22 cm-1 View
- 49 1399.96 cm-1 View
- 50 1406.19 cm-1 View
- 51 1408.94 cm-1 View
- 52 1411.57 cm-1 View
- 53 1411.93 cm-1 View
- 54 1415.98 cm-1 View
- 55 1422.67 cm-1 View
- 56 1429.16 cm-1 View
- 57 1437.87 cm-1 View
- 58 1707.92 cm-1 View
- 59 2935.89 cm-1 View
- 60 2941.18 cm-1 View
- 61 2947.69 cm-1 View
- 62 2953.65 cm-1 View
- 63 2957.90 cm-1 View
- 64 2959.61 cm-1 View
- 65 2978.71 cm-1 View
- 66 3025.39 cm-1 View
- 67 3027.31 cm-1 View
- 68 3029.38 cm-1 View
- 69 3030.21 cm-1 View
- 70 3030.68 cm-1 View
- 71 3034.19 cm-1 View
- 72 3052.92 cm-1 View
- 73 3078.63 cm-1 View
- 74 3084.77 cm-1 View
- 75 3181.72 cm-1 View
Jmol._Canvas2D (JSmol) "jmol_vib"[x]
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | 22.13 | kJ mol-1 |
| Polar Solvation Energy | -18.63 | kJ mol-1 |
| Nonpolar Solvation Energy | 40.76 | kJ mol-1 |
| Surface Area | 166.13 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 2.60 | Debye |
Jmol._Canvas2D (JSmol) "jmol_solvation"[x]