- InChI
- InChI=1S/C18H25BrO4/c1-3-4-5-7-14(2)22-17(20)8-6-9-18(21)23-16-12-10-15(19)11-13-16/h10-14H,3-9H2,1-2H3
- InChI Key
- GEDMKHJWNJHKKN-UHFFFAOYSA-N
- Formula
- C18H25BrO4
- SMILES
-
CCCCCC(C)OC(=O)CCCC(=O)Oc1ccc(
Br)cc1 - Molecular Weight1
- 385.29
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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).
- 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.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -798.59 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 46.53 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 99.71 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 5.037 | Crippen Calculated Property | |
| McVol | 273.100 | ml/mol | McGowan Calculated Property |
| Inp | [2486.00; 2486.00] |
|
|
| Inp | 2486.00 | NIST | |
| Inp | 2486.00 | NIST | |
| Tboil | 645.86 | K | Relay (1.0) Calculated Property |
| Tfus | 297.96 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, 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 | [378.97; 852.23] | 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 | 2.42470e+01 | |||
| Coefficient B | 1.50994e+00 | |||
| Coefficient C | -8.04960e-04 | |||
| Coefficient D | 1.23000e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 378.97 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 463.13 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 538.49 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 605.43 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 664.35 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 715.64 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 759.68 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 796.87 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 827.59 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 852.23 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0007892; 0.0000695] | Pa×s | [461.02; 723.31] |
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 | -1.38460e+01 | |||
| Coefficient B | 3.08952e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Comment | Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc. | |||
| Temperature range, min. | 461.02 | |||
| Temperature range, max. | 723.31 | |||
| η | 0.0007892 | Pa×s | 461.02 | Calculated Property |
| η | 0.0005298 | Pa×s | 490.16 | Calculated Property |
| η | 0.0003720 | Pa×s | 519.31 | Calculated Property |
| η | 0.0002712 | Pa×s | 548.45 | Calculated Property |
| η | 0.0002041 | Pa×s | 577.59 | Calculated Property |
| η | 0.0001578 | Pa×s | 606.74 | Calculated Property |
| η | 0.0001250 | Pa×s | 635.88 | Calculated Property |
| η | 0.0001010 | Pa×s | 665.02 | Calculated Property |
| η | 0.0000831 | Pa×s | 694.17 | Calculated Property |
| η | 0.0000695 | Pa×s | 723.31 | Calculated Property |
Similar Compounds
Find more compounds similar to Glutaric acid, hept-2-yl 4-bromophenyl 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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