- InChI
- InChI=1S/C6H5FO/c7-5-1-3-6(8)4-2-5/h1-4,8H
- InChI Key
- RHMPLDJJXGPMEX-UHFFFAOYSA-N
- Formula
- C6H5FO
- SMILES
- Oc1ccc(F)cc1
- Molecular Weight1
- 112.10
- Other Names
-
- 4-fluorophenol
- Fluorophenol
- p-fluorophenol
- phenol, p-fluoro-
- ω : Acentric Factor.
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,solid : Solid phase 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).
- ΔsubH° : Enthalpy of sublimation at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- ΔvapH : Enthalpy of vaporization at a given temperature (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).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (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 | 0.4623 | Relay (1.0) Calculated Property | |
| PAff | 775.00 | kJ/mol | NIST |
| BasG | 747.00 | kJ/mol | NIST |
| ΔcH°solid | -2914.80 | kJ/mol | NIST |
| ΔfG° | -237.38 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -309.34 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 14.20 | kJ/mol | Joback Calculated Property |
| ΔsubH° | 73.90 ± 1.40 | kJ/mol | NIST |
| ΔvapH° | 57.41 | kJ/mol | Relay (1.0) Calculated Property |
| IE | [8.77; 8.79] | eV |
|
| IE | 8.79 ± 0.02 | eV | NIST |
| IE | 8.77 | eV | NIST |
| log10WS | -0.64 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.531 | Crippen Calculated Property | |
| McVol | 79.280 | ml/mol | McGowan Calculated Property |
| Pc | 5414.53 | kPa | Joback Calculated Property |
| Inp | [955.00; 955.00] |
|
|
| Inp | 955.00 | NIST | |
| Inp | 955.00 | NIST | |
| Tboil | [458.00; 458.75] | K |
|
| Tboil | 458.75 | K | KDB |
| Tboil | 458.00 | K | NIST |
| Tboil | 458.70 | K | NIST |
| Tc | 664.22 | K | Relay (1.0) Calculated Property |
| Tfus | [319.00; 321.35] | K |
|
| Tfus | 320.40 | K | Crystalline and liquid vapour pressures of the four p-monohalophenols: A thermodynamic study of their phase transitions |
| Tfus | 321.35 | K | KDB |
| Tfus | 321.15 | K | NIST |
| Tfus | 319.00 ± 4.00 | K | NIST |
| Vc | 0.257 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,solid | 144.60 | J/mol×K | 298.15 | NIST |
| ΔvapH | [48.80; 73.90] | kJ/mol | [298.15; 410.00] |
|
| ΔvapH | 73.90 | kJ/mol | 298.15 | Experimental and Computational Thermochemical Study of the Three Monofluorophenol Isomers |
| ΔvapH | 48.80 | kJ/mol | 410.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [100.59; 239.84] | 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 | -3.93000e+01 | |||
| Coefficient B | 6.61300e-01 | |||
| Coefficient C | -6.06560e-04 | |||
| Coefficient D | 2.24400e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 100.59 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 128.67 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 151.94 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 171.12 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 186.90 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 200.01 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 211.15 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 221.02 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 230.35 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 239.84 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Phenol, 4-fluoro-.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Crystalline and liquid vapour pressures of the four p-monohalophenols: A thermodynamic study of their phase transitions
- Experimental and Computational Thermochemical Study of the Three Monofluorophenol Isomers
- Joback Method
- KDB
- McGowan Method
- NIST Webbook
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