- InChI
- InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
- InChI Key
- BBYDXOIZLAWGSL-UHFFFAOYSA-N
- Formula
- C7H5FO2
- SMILES
- O=C(O)c1ccc(F)cc1
- Molecular Weight1
- 140.11
- CAS
- 456-22-4
- Other Names
-
- 4-fluorobenzoic acid
- Benzoic acid, p-fluoro-
- p-fluorobenzoic acid
- para-Fluorobenzoic acid
- ω : Acentric Factor.
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- 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).
- ΔfH°solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔfusH : Enthalpy of fusion at a given temperature (kJ/mol).
- ΔsubH° : Enthalpy of sublimation at standard conditions (kJ/mol).
- ΔsubH : Enthalpy of sublimation at a given temperature (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).
- 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 | 0.6374 | Relay (1.0) Calculated Property | |
| ΔcH°solid | [-3094.70; -3061.50] | kJ/mol |
|
| ΔcH°solid | -3063.80 ± 0.80 | kJ/mol | NIST |
| ΔcH°solid | -3063.20 ± 0.88 | kJ/mol | NIST |
| ΔcH°solid | -3061.50 ± 1.20 | kJ/mol | NIST |
| ΔcH°solid | -3094.70 | kJ/mol | NIST |
| ΔfG° | -427.88 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -520.47 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfH°solid | [-586.80; -584.70] | kJ/mol |
|
| ΔfH°solid | -584.70 ± 0.90 | kJ/mol | NIST |
| ΔfH°solid | -584.90 | kJ/mol | NIST |
| ΔfH°solid | -586.80 ± 1.60 | kJ/mol | NIST |
| ΔfusH° | 20.76 | kJ/mol | Joback Calculated Property |
| ΔsubH° | [91.30; 93.10] | kJ/mol |
|
| ΔsubH° | 91.30 ± 3.00 | kJ/mol | NIST |
| ΔsubH° | 93.10 ± 3.80 | kJ/mol | NIST |
| ΔvapH° | 82.55 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.90 ± 0.20 | eV | NIST |
| log10WS | -2.07 | Aq. Solubility Prediction | |
| logPoct/wat | 1.524 | Crippen Calculated Property | |
| McVol | 94.940 | ml/mol | McGowan Calculated Property |
| Pc | 4271.86 | kPa | Joback Calculated Property |
| Tboil | 508.57 | K | Relay (1.0) Calculated Property |
| Tc | 736.92 | K | Relay (1.0) Calculated Property |
| Tfus | 456.10 | K | Thermochemistry of halogenobenzoic acids as an access to PC-SAFT solubility modeling |
| Vc | 0.344 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔfusH | 20.90 | kJ/mol | 451.20 | NIST |
| ΔsubH | 91.20 ± 1.30 | kJ/mol | 370.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [121.09; 276.75] | 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 | -1.23900e+01 | |||
| Coefficient B | 5.93000e-01 | |||
| Coefficient C | -4.10160e-04 | |||
| Coefficient D | 1.06300e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 121.09 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 150.77 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 176.57 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 198.82 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 217.87 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 234.05 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 247.69 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 259.12 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 268.70 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 276.75 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 4-fluoro-.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Thermochemistry of halogenobenzoic acids as an access to PC-SAFT solubility modeling
- Joback Method
- Aqueous Solubility Prediction Method
- McGowan Method
- NIST Webbook
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