- InChI
- InChI=1S/C9H5F3O3/c10-9(11,12)7(13)5-1-3-6(4-2-5)8(14)15/h1-4H,(H,14,15)
- InChI Key
- WLTZCRCZDLLXQP-UHFFFAOYSA-N
- Formula
- C9H5F3O3
- SMILES
- O=C(O)c1ccc(C(=O)C(F)(F)F)cc1
- Molecular Weight1
- 218.13
- CAS
- 58808-59-6
- 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 | 0.7129 | Relay (1.0) Calculated Property | |
| ΔfG° | -848.57 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1093.83 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 21.83 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 89.23 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.47 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.43 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.130 | Crippen Calculated Property | |
| McVol | 128.230 | ml/mol | McGowan Calculated Property |
| Pc | 3611.55 | kPa | Joback Calculated Property |
| Tboil | 524.35 | K | Relay (1.0) Calculated Property |
| Tc | 721.26 | K | Relay (1.0) Calculated Property |
| Tfus | 442.60 | K | Relay (1.0) Calculated Property |
| Vc | 0.455 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [319.49; 359.47] | J/mol×K | [631.48; 827.15] | 
|
| Cp,gas | 319.49 | J/mol×K | 631.48 | Joback Calculated Property |
| Cp,gas | 327.58 | J/mol×K | 664.09 | Joback Calculated Property |
| Cp,gas | 335.05 | J/mol×K | 696.70 | Joback Calculated Property |
| Cp,gas | 341.94 | J/mol×K | 729.31 | Joback Calculated Property |
| Cp,gas | 348.28 | J/mol×K | 761.92 | Joback Calculated Property |
| Cp,gas | 354.11 | J/mol×K | 794.53 | Joback Calculated Property |
| Cp,gas | 359.47 | J/mol×K | 827.15 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-(Trifluoroacetyl)benzoic acid.
Sources
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