1-phenylpropan-1-one
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 | 450.78 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 460.70 | 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 | 119.35 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 152.61 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 169.84 | J mol-1 K-1 |
| Rotational | 123.72 | J mol-1 K-1 |
| Vibrational | 104.81 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 398.37 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | -94.81 | kJ mol-1 |
Molecular Orbitals
- 1 -551.52 eV View
- 2 -302.49 eV View
- 3 -300.78 eV View
- 4 -300.43 eV View
- 5 -300.37 eV View
- 6 -300.36 eV View
- 7 -300.35 eV View
- 8 -300.34 eV View
- 9 -300.31 eV View
- 10 -300.28 eV View
- 11 -36.00 eV View
- 12 -30.02 eV View
- 13 -27.58 eV View
- 14 -26.42 eV View
- 15 -26.19 eV View
- 16 -23.24 eV View
- 17 -21.38 eV View
- 18 -20.98 eV View
- 19 -18.83 eV View
- 20 -17.78 eV View
- 21 -16.49 eV View
- 22 -16.16 eV View
- 23 -15.58 eV View
- 24 -15.23 eV View
- 25 -14.69 eV View
- 26 -14.38 eV View
- 27 -13.67 eV View
- 28 -12.98 eV View
- 29 -12.75 eV View
- 30 -12.50 eV View
- 31 -12.32 eV View
- 32 -11.83 eV View
- 33 -10.86 eV View
- 34 -8.67 eV View
- 35 -7.85 eV View
- 36 -7.61 eV View
- 37 6.09 eV View
- 38 7.17 eV View
- 39 9.20 eV View
- 40 13.67 eV View
- 41 15.16 eV View
- 42 15.90 eV View
- 43 16.73 eV View
- 44 17.40 eV View
- 45 17.77 eV View
- 46 18.55 eV View
- 47 19.15 eV View
- 48 19.46 eV View
- 49 19.75 eV View
- 50 20.12 eV View
- 51 20.98 eV View
- 52 21.12 eV View
- 53 21.54 eV View
- 54 23.44 eV View
- 55 24.02 eV View
- 56 24.29 eV View
- 57 24.57 eV View
- 58 27.71 eV View
- 59 30.17 eV View
- 60 31.15 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 46.16 cm-1 View
- 2 73.01 cm-1 View
- 3 133.35 cm-1 View
- 4 177.08 cm-1 View
- 5 229.60 cm-1 View
- 6 292.59 cm-1 View
- 7 352.39 cm-1 View
- 8 368.76 cm-1 View
- 9 385.34 cm-1 View
- 10 496.83 cm-1 View
- 11 579.72 cm-1 View
- 12 630.35 cm-1 View
- 13 651.40 cm-1 View
- 14 673.87 cm-1 View
- 15 773.68 cm-1 View
- 16 817.16 cm-1 View
- 17 852.64 cm-1 View
- 18 855.55 cm-1 View
- 19 946.63 cm-1 View
- 20 982.80 cm-1 View
- 21 984.95 cm-1 View
- 22 1017.56 cm-1 View
- 23 1033.21 cm-1 View
- 24 1058.46 cm-1 View
- 25 1079.33 cm-1 View
- 26 1107.51 cm-1 View
- 27 1122.82 cm-1 View
- 28 1139.15 cm-1 View
- 29 1153.25 cm-1 View
- 30 1159.79 cm-1 View
- 31 1207.47 cm-1 View
- 32 1278.40 cm-1 View
- 33 1316.99 cm-1 View
- 34 1343.24 cm-1 View
- 35 1367.11 cm-1 View
- 36 1388.34 cm-1 View
- 37 1400.98 cm-1 View
- 38 1410.46 cm-1 View
- 39 1433.10 cm-1 View
- 40 1539.86 cm-1 View
- 41 1596.23 cm-1 View
- 42 1780.33 cm-1 View
- 43 1796.86 cm-1 View
- 44 1965.62 cm-1 View
- 45 2921.85 cm-1 View
- 46 3009.88 cm-1 View
- 47 3017.12 cm-1 View
- 48 3048.85 cm-1 View
- 49 3057.51 cm-1 View
- 50 3066.68 cm-1 View
- 51 3077.88 cm-1 View
- 52 3083.87 cm-1 View
- 53 3085.48 cm-1 View
- 54 3182.92 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | -1.87 | kJ mol-1 |
| Polar Solvation Energy | -16.73 | kJ mol-1 |
| Nonpolar Solvation Energy | 14.84 | kJ mol-1 |
| Surface Area | 133.21 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 3.62 | Debye |