- InChI
- InChI=1S/C6H4F2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H
- InChI Key
- INXKVYFOWNAVMU-UHFFFAOYSA-N
- Formula
- C6H4F2O
- SMILES
- Oc1cc(F)ccc1F
- Molecular Weight1
- 130.09
- Other Names
-
- Phenol,2,5-difluoro-
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔsubH° : Enthalpy of sublimation 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).
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfusH° | 68.00 | kJ/mol | Calorimetric and computational thermochemical study of difluorophenol isomers |
| ΔsubH° | 68.00 ± 1.40 | kJ/mol | NIST |
| ΔvapH° | 56.97 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.10 ± 0.02 | eV | NIST |
| logPoct/wat | 1.670 | Crippen Calculated Property | |
| McVol | 81.050 | ml/mol | McGowan Calculated Property |
| Tboil | 430.99 | K | Relay (1.0) Calculated Property |
| Tfus | 310.86 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, 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 | [111.34; 243.87] | 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 | -1.89100e+01 | |||
| Coefficient B | 6.13600e-01 | |||
| Coefficient C | -5.55920e-04 | |||
| Coefficient D | 2.05100e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 111.34 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 137.67 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 159.58 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 177.73 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 192.76 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 205.33 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 216.07 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 225.64 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 234.69 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 243.87 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 2,5-Difluorophenol.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Calorimetric and computational thermochemical study of difluorophenol isomers
- Joback Method
- McGowan Method
- NIST Webbook
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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