- InChI
- InChI=1S/C7H12O/c1-6-4-2-3-5-7(6)8/h6H,2-5H2,1H3
- InChI Key
- LFSAPCRASZRSKS-UHFFFAOYSA-N
- Formula
- C7H12O
- SMILES
- CC1CCCCC1=O
- Molecular Weight1
- 112.17
- CAS
- 24965-84-2
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.3247 | Relay (1.0) Calculated Property | |
| ΔfG° | -90.08 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -253.37 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 5.23 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 46.28 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.29 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.83 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.766 | Crippen Calculated Property | |
| McVol | 100.200 | ml/mol | McGowan Calculated Property |
| Pc | 3673.09 | kPa | Joback Calculated Property |
| Tboil | 438.20 | K | NIST |
| Tc | 659.95 | K | Relay (1.0) Calculated Property |
| Tfus | 254.39 | K | Relay (1.0) Calculated Property |
| Vc | 0.346 | m3/kmol | Relay (1.0) Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 363.20 | K | 2.70 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [122.23; 364.67] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | -3.26500e+01 | |||
| Coefficient B | 6.22620e-01 | |||
| Coefficient C | -1.94000e-04 | |||
| Coefficient D | -3.13000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 122.23 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 161.95 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 198.71 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 232.40 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 262.93 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 290.20 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 314.11 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 334.55 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 351.44 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 364.67 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Cyclohexanone, 2-methyl-, (.+/-.)-.
Sources
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