- InChI
- InChI=1S/C13H7ClF2O2/c14-8-4-6-9(7-5-8)18-13(17)12-10(15)2-1-3-11(12)16/h1-7H
- InChI Key
- AQUGJAIAJWQALG-UHFFFAOYSA-N
- Formula
- C13H7ClF2O2
- SMILES
- O=C(Oc1ccc(Cl)cc1)c1c(F)cccc1F
- Molecular Weight1
- 268.64
- 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).
- 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 | 0.6191 | Relay (1.0) Calculated Property | |
| ΔfG° | -380.96 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -506.84 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 29.49 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 83.55 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.79 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.28 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.837 | Crippen Calculated Property | |
| McVol | 169.730 | ml/mol | McGowan Calculated Property |
| Pc | 2684.64 | kPa | Joback Calculated Property |
| Inp | 1767.00 | NIST | |
| Tboil | 580.43 | K | Relay (1.0) Calculated Property |
| Tc | 841.02 | K | Relay (1.0) Calculated Property |
| Tfus | 338.17 | K | Relay (1.0) Calculated Property |
| Vc | 0.616 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [403.10; 459.38] | J/mol×K | [677.40; 908.05] | 
|
| Cp,gas | 403.10 | J/mol×K | 677.40 | Joback Calculated Property |
| Cp,gas | 414.64 | J/mol×K | 715.84 | Joback Calculated Property |
| Cp,gas | 425.29 | J/mol×K | 754.28 | Joback Calculated Property |
| Cp,gas | 435.06 | J/mol×K | 792.72 | Joback Calculated Property |
| Cp,gas | 443.98 | J/mol×K | 831.16 | Joback Calculated Property |
| Cp,gas | 452.08 | J/mol×K | 869.61 | Joback Calculated Property |
| Cp,gas | 459.38 | J/mol×K | 908.05 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2,6-Difluorobenzoic acid, 4-chlorophenyl ester.
Sources
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