- InChI
- InChI=1S/C21H22Br2O4/c22-18-8-4-16(5-9-18)12-14-26-20(24)2-1-3-21(25)27-15-13-17-6-10-19(23)11-7-17/h4-11H,1-3,12-15H2
- InChI Key
- WGIZTGCIEMOFAQ-UHFFFAOYSA-N
- Formula
- C21H22Br2O4
- SMILES
-
O=C(CCCC(=O)OCCc1ccc(Br)cc1)OC
Cc1ccc(Br)cc1 - Molecular Weight1
- 498.20
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point 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 |
|---|---|---|---|
| ΔfusH° | 56.76 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 132.74 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.44 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 5.253 | Crippen Calculated Property | |
| McVol | 309.110 | ml/mol | McGowan Calculated Property |
| Inp | [3439.00; 3439.00] |
|
|
| Inp | 3439.00 | NIST | |
| Inp | 3439.00 | NIST | |
| Tboil | 730.48 | K | Relay (1.0) Calculated Property |
| Tfus | 345.36 | 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 | [402.21; 893.97] | 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 | 1.17870e+01 | |||
| Coefficient B | 1.68880e+00 | |||
| Coefficient C | -1.00052e-03 | |||
| Coefficient D | 1.93900e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 402.21 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 492.61 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 572.64 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 642.91 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 704.04 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 756.64 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 801.31 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 838.69 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 869.37 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 893.97 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0002155; 0.0000379] | Pa×s | [608.57; 861.82] |
Joback Predicted correlation
|
| Equation | Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K | |||
| Coefficient A | -1.43600e+01 | |||
| Coefficient B | 3.60112e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 608.57 | |||
| Temperature range, max. | 861.82 | |||
| η | 0.0002155 | Pa×s | 608.57 | Calculated Property |
| η | 0.0001659 | Pa×s | 636.71 | Calculated Property |
| η | 0.0001306 | Pa×s | 664.85 | Calculated Property |
| η | 0.0001048 | Pa×s | 692.99 | Calculated Property |
| η | 0.0000856 | Pa×s | 721.13 | Calculated Property |
| η | 0.0000709 | Pa×s | 749.27 | Calculated Property |
| η | 0.0000596 | Pa×s | 777.40 | Calculated Property |
| η | 0.0000507 | Pa×s | 805.54 | Calculated Property |
| η | 0.0000436 | Pa×s | 833.68 | Calculated Property |
| η | 0.0000379 | Pa×s | 861.82 | Calculated Property |
Similar Compounds
Find more compounds similar to Glutaric acid, di(2-(4-bromophenyl)ethyl) ester.
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
- Joback Method
- McGowan Method
- NIST Webbook
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