(2r)-hexan-2-ol
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 | 519.41 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 529.33 | 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 | 115.05 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 148.31 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 166.44 | J mol-1 K-1 |
| Rotational | 118.60 | J mol-1 K-1 |
| Vibrational | 109.18 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 394.22 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | -339.96 | kJ mol-1 |
Molecular Orbitals
- 1 -550.81 eV View
- 2 -301.82 eV View
- 3 -300.45 eV View
- 4 -300.44 eV View
- 5 -300.35 eV View
- 6 -300.31 eV View
- 7 -300.19 eV View
- 8 -35.15 eV View
- 9 -28.40 eV View
- 10 -26.87 eV View
- 11 -25.23 eV View
- 12 -22.68 eV View
- 13 -20.70 eV View
- 14 -20.57 eV View
- 15 -16.82 eV View
- 16 -16.25 eV View
- 17 -15.67 eV View
- 18 -15.35 eV View
- 19 -14.64 eV View
- 20 -14.34 eV View
- 21 -13.62 eV View
- 22 -13.52 eV View
- 23 -12.85 eV View
- 24 -12.13 eV View
- 25 -11.96 eV View
- 26 -11.54 eV View
- 27 -11.40 eV View
- 28 -10.57 eV View
- 29 -9.14 eV View
- 30 14.90 eV View
- 31 15.43 eV View
- 32 16.25 eV View
- 33 17.46 eV View
- 34 17.66 eV View
- 35 18.02 eV View
- 36 18.34 eV View
- 37 18.76 eV View
- 38 19.19 eV View
- 39 19.90 eV View
- 40 19.96 eV View
- 41 20.11 eV View
- 42 20.34 eV View
- 43 20.89 eV View
- 44 21.03 eV View
- 45 21.21 eV View
- 46 21.63 eV View
- 47 21.88 eV View
- 48 22.23 eV View
- 49 22.69 eV View
Jmol._Canvas2D (JSmol) "jmol_orbitals"[x]
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 61.08 cm-1 View
- 2 78.83 cm-1 View
- 3 115.63 cm-1 View
- 4 150.44 cm-1 View
- 5 180.88 cm-1 View
- 6 197.35 cm-1 View
- 7 322.78 cm-1 View
- 8 326.28 cm-1 View
- 9 356.59 cm-1 View
- 10 465.14 cm-1 View
- 11 504.70 cm-1 View
- 12 544.14 cm-1 View
- 13 769.01 cm-1 View
- 14 839.32 cm-1 View
- 15 933.90 cm-1 View
- 16 944.07 cm-1 View
- 17 957.86 cm-1 View
- 18 974.89 cm-1 View
- 19 1020.28 cm-1 View
- 20 1061.52 cm-1 View
- 21 1095.80 cm-1 View
- 22 1105.51 cm-1 View
- 23 1124.82 cm-1 View
- 24 1131.80 cm-1 View
- 25 1142.59 cm-1 View
- 26 1151.99 cm-1 View
- 27 1154.78 cm-1 View
- 28 1162.29 cm-1 View
- 29 1211.79 cm-1 View
- 30 1258.70 cm-1 View
- 31 1337.99 cm-1 View
- 32 1341.26 cm-1 View
- 33 1382.99 cm-1 View
- 34 1386.86 cm-1 View
- 35 1396.06 cm-1 View
- 36 1406.48 cm-1 View
- 37 1407.79 cm-1 View
- 38 1408.56 cm-1 View
- 39 1409.58 cm-1 View
- 40 1411.76 cm-1 View
- 41 1414.64 cm-1 View
- 42 1420.32 cm-1 View
- 43 1434.85 cm-1 View
- 44 2911.36 cm-1 View
- 45 2941.23 cm-1 View
- 46 2951.91 cm-1 View
- 47 2959.60 cm-1 View
- 48 3027.97 cm-1 View
- 49 3031.46 cm-1 View
- 50 3033.72 cm-1 View
- 51 3078.81 cm-1 View
- 52 3082.05 cm-1 View
- 53 3084.78 cm-1 View
- 54 3091.12 cm-1 View
- 55 3181.61 cm-1 View
- 56 3184.06 cm-1 View
- 57 3882.36 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 | 16.66 | kJ mol-1 |
| Polar Solvation Energy | -9.94 | kJ mol-1 |
| Nonpolar Solvation Energy | 26.58 | kJ mol-1 |
| Surface Area | 119.08 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 1.82 | Debye |
Jmol._Canvas2D (JSmol) "jmol_solvation"[x]