- InChI
- InChI=1S/C7H3F3O2/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2H,(H,11,12)
- InChI Key
- MGUPHQGQNHDGNK-UHFFFAOYSA-N
- Formula
- C7H3F3O2
- SMILES
- O=C(O)c1c(F)ccc(F)c1F
- Molecular Weight1
- 176.09
- CAS
- 2358-29-4
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- 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 | 0.6734 | Relay (1.0) Calculated Property | |
| ΔfH°gas | -820.08 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 21.69 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 74.87 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.65 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.802 | Crippen Calculated Property | |
| McVol | 98.480 | ml/mol | McGowan Calculated Property |
| Pc | 3985.56 | kPa | Joback Calculated Property |
| Tboil | 494.46 | K | Relay (1.0) Calculated Property |
| Tc | 719.32 | K | Relay (1.0) Calculated Property |
| Tfus | 371.47 | K | Relay (1.0) Calculated Property |
| Vc | 0.369 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Standard Gibbs free energy of formation, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [216.12; 250.46] | J/mol×K | [545.04; 729.27] | 
|
| Cp,gas | 216.12 | J/mol×K | 545.04 | Joback Calculated Property |
| Cp,gas | 222.66 | J/mol×K | 575.75 | Joback Calculated Property |
| Cp,gas | 228.86 | J/mol×K | 606.45 | Joback Calculated Property |
| Cp,gas | 234.74 | J/mol×K | 637.16 | Joback Calculated Property |
| Cp,gas | 240.29 | J/mol×K | 667.86 | Joback Calculated Property |
| Cp,gas | 245.53 | J/mol×K | 698.57 | Joback Calculated Property |
| Cp,gas | 250.46 | J/mol×K | 729.27 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2,3,6-Trifluorobenzoic acid.
Sources
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