- InChI
- InChI=1S/C7H4F2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)
- InChI Key
- FPENCTDAQQQKNY-UHFFFAOYSA-N
- Formula
- C7H4F2O2
- SMILES
- O=C(O)c1ccc(F)c(F)c1
- Molecular Weight1
- 158.10
- Other Names
-
- Benzoic acid, 3,4-difluoro-
- 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).
- 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 | 0.6597 | Relay (1.0) Calculated Property | |
| ΔfG° | -632.32 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -682.77 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 23.45 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 83.13 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.79 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.23 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.663 | Crippen Calculated Property | |
| McVol | 96.710 | ml/mol | McGowan Calculated Property |
| Pc | 3955.54 | kPa | Joback Calculated Property |
| Tboil | 496.27 | K | Relay (1.0) Calculated Property |
| Tc | 727.45 | K | Relay (1.0) Calculated Property |
| Tfus | 415.65 | K | Relay (1.0) Calculated Property |
| Vc | 0.359 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [131.84; 280.78] | 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 | 8.00000e+00 | |||
| Coefficient B | 5.45300e-01 | |||
| Coefficient C | -3.59520e-04 | |||
| Coefficient D | 8.70000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 131.84 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 159.77 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 184.21 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 205.44 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 223.73 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 239.36 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 252.61 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 263.74 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 273.04 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 280.78 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 3,4-Difluorobenzoic acid.
Sources
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