1-phenylethanone
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 | 373.25 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 383.16 | 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 | 100.12 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 133.38 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 168.46 | J mol-1 K-1 |
| Rotational | 120.22 | J mol-1 K-1 |
| Vibrational | 86.56 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 375.24 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | -76.02 | kJ mol-1 |
Molecular Orbitals
- 1 -551.70 eV View
- 2 -302.66 eV View
- 3 -300.68 eV View
- 4 -300.44 eV View
- 5 -300.37 eV View
- 6 -300.36 eV View
- 7 -300.34 eV View
- 8 -300.32 eV View
- 9 -300.32 eV View
- 10 -36.10 eV View
- 11 -30.03 eV View
- 12 -26.99 eV View
- 13 -26.23 eV View
- 14 -25.60 eV View
- 15 -21.75 eV View
- 16 -21.15 eV View
- 17 -19.12 eV View
- 18 -17.55 eV View
- 19 -16.35 eV View
- 20 -15.83 eV View
- 21 -15.35 eV View
- 22 -15.13 eV View
- 23 -14.77 eV View
- 24 -14.52 eV View
- 25 -13.51 eV View
- 26 -12.61 eV View
- 27 -12.33 eV View
- 28 -12.06 eV View
- 29 -10.88 eV View
- 30 -8.82 eV View
- 31 -7.87 eV View
- 32 -7.70 eV View
- 33 6.55 eV View
- 34 7.13 eV View
- 35 8.49 eV View
- 36 13.45 eV View
- 37 15.25 eV View
- 38 16.90 eV View
- 39 17.19 eV View
- 40 18.10 eV View
- 41 18.59 eV View
- 42 18.83 eV View
- 43 19.50 eV View
- 44 19.80 eV View
- 45 20.21 eV View
- 46 20.91 eV View
- 47 23.68 eV View
- 48 23.84 eV View
- 49 24.14 eV View
- 50 24.61 eV View
- 51 27.51 eV View
- 52 29.77 eV View
- 53 31.11 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 41.59 cm-1 View
- 2 117.93 cm-1 View
- 3 129.48 cm-1 View
- 4 212.15 cm-1 View
- 5 316.13 cm-1 View
- 6 356.76 cm-1 View
- 7 373.05 cm-1 View
- 8 514.00 cm-1 View
- 9 591.36 cm-1 View
- 10 615.75 cm-1 View
- 11 629.24 cm-1 View
- 12 673.39 cm-1 View
- 13 784.27 cm-1 View
- 14 811.51 cm-1 View
- 15 850.27 cm-1 View
- 16 938.73 cm-1 View
- 17 979.31 cm-1 View
- 18 994.14 cm-1 View
- 19 1001.12 cm-1 View
- 20 1019.37 cm-1 View
- 21 1023.40 cm-1 View
- 22 1087.62 cm-1 View
- 23 1101.32 cm-1 View
- 24 1150.26 cm-1 View
- 25 1152.84 cm-1 View
- 26 1202.39 cm-1 View
- 27 1216.21 cm-1 View
- 28 1309.47 cm-1 View
- 29 1358.11 cm-1 View
- 30 1386.41 cm-1 View
- 31 1389.88 cm-1 View
- 32 1407.11 cm-1 View
- 33 1536.66 cm-1 View
- 34 1598.67 cm-1 View
- 35 1779.85 cm-1 View
- 36 1797.13 cm-1 View
- 37 1977.01 cm-1 View
- 38 3050.80 cm-1 View
- 39 3053.49 cm-1 View
- 40 3060.00 cm-1 View
- 41 3068.05 cm-1 View
- 42 3077.50 cm-1 View
- 43 3078.86 cm-1 View
- 44 3089.17 cm-1 View
- 45 3176.09 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | 2.68 | kJ mol-1 |
| Polar Solvation Energy | -17.87 | kJ mol-1 |
| Nonpolar Solvation Energy | 20.57 | kJ mol-1 |
| Surface Area | 112.47 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 3.53 | Debye |