- InChI
- InChI=1S/C7H4ClFO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,(H,10,11)
- InChI Key
- PKTSBFXIHLYGEY-UHFFFAOYSA-N
- Formula
- C7H4ClFO2
- SMILES
- O=C(O)c1ccc(F)c(Cl)c1
- Molecular Weight1
- 174.56
- CAS
- 403-16-7
- Other Names
-
- Benzoic acid, 3-chloro-4-fluoro-
- 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 | 0.6626 | Relay (1.0) Calculated Property | |
| ΔfG° | -371.27 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -516.72 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 20.11 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 89.74 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.71 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.65 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.177 | Crippen Calculated Property | |
| McVol | 107.180 | ml/mol | McGowan Calculated Property |
| Pc | 4351.13 | kPa | Joback Calculated Property |
| Tboil | 527.24 | K | Relay (1.0) Calculated Property |
| Tc | 774.72 | K | Relay (1.0) Calculated Property |
| Tfus | 414.84 | K | Relay (1.0) Calculated Property |
| Vc | 0.383 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [220.54; 255.86] | J/mol×K | [578.95; 784.83] | 
|
| Cp,gas | 220.54 | J/mol×K | 578.95 | Joback Calculated Property |
| Cp,gas | 227.48 | J/mol×K | 613.26 | Joback Calculated Property |
| Cp,gas | 233.97 | J/mol×K | 647.58 | Joback Calculated Property |
| Cp,gas | 240.04 | J/mol×K | 681.89 | Joback Calculated Property |
| Cp,gas | 245.70 | J/mol×K | 716.20 | Joback Calculated Property |
| Cp,gas | 250.97 | J/mol×K | 750.52 | Joback Calculated Property |
| Cp,gas | 255.86 | J/mol×K | 784.83 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Chloro-4-fluorobenzoic acid.
Sources
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