- InChI
- InChI=1S/C20H10Br2F2O4/c21-15-9-13(23)4-6-17(15)27-19(25)11-2-1-3-12(8-11)20(26)28-18-7-5-14(24)10-16(18)22/h1-10H
- InChI Key
- POIQAXWSOPLECQ-UHFFFAOYSA-N
- Formula
- C20H10Br2F2O4
- SMILES
-
O=C(Oc1ccc(F)cc1Br)c1cccc(C(=O
)Oc2ccc(F)cc2Br)c1 - Molecular Weight1
- 512.10
- 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).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -680.08 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 53.20 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 115.96 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.56 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 5.928 | Crippen Calculated Property | |
| McVol | 274.800 | ml/mol | McGowan Calculated Property |
| Pc | 2139.38 | kPa | Joback Calculated Property |
| Inp | [3296.00; 3296.00] |
|
|
| Inp | 3296.00 | NIST | |
| Inp | 3296.00 | NIST | |
| Tboil | 697.82 | K | Relay (1.0) Calculated Property |
| Tc | 1018.99 | K | Relay (1.0) Calculated Property |
| Tfus | 395.46 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Volume, 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 | [347.79; 728.87] | 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 | 3.38700e+01 | |||
| Coefficient B | 1.36000e+00 | |||
| Coefficient C | -8.09000e-04 | |||
| Coefficient D | 1.44000e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 347.79 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 420.13 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 483.91 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 539.59 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 587.61 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 628.43 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 662.52 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 690.31 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 712.28 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 728.87 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Isophthalic acid, di(2-bromo-4-fluorophenyl) ester.
Sources
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