- InChI
- InChI=1S/C7H3F3O/c8-5-1-2-6(9)7(10)4(5)3-11/h1-3H
- InChI Key
- XSBAHBVACIKRTG-UHFFFAOYSA-N
- Formula
- C7H3F3O
- SMILES
- O=Cc1c(F)ccc(F)c1F
- Molecular Weight1
- 160.09
- CAS
- 104451-70-9
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.4163 | Relay (1.0) Calculated Property | |
| ΔfusH° | 18.29 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 53.86 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.70 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.916 | Crippen Calculated Property | |
| McVol | 92.610 | ml/mol | McGowan Calculated Property |
| Pc | 3607.21 | kPa | Joback Calculated Property |
| Tboil | 443.18 | K | Relay (1.0) Calculated Property |
| Tc | 671.03 | K | Relay (1.0) Calculated Property |
| Vc | 0.349 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal melting (fusion) point, Enthalpy of formation at standard conditions, 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [133.88; 264.81] | 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 | 3.51900e+01 | |||
| Coefficient B | 4.21300e-01 | |||
| Coefficient C | -2.29280e-04 | |||
| Coefficient D | 3.76000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 133.88 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 157.21 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 178.06 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 196.56 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 212.82 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 226.97 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 239.13 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 249.41 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 257.93 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 264.81 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 2,3,6-Trifluorobenzaldehyde.
Sources
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