- InChI
- InChI=1S/C17H23BrO4/c1-13(2)12-22-17(20)8-4-7-16(19)21-10-9-14-5-3-6-15(18)11-14/h3,5-6,11,13H,4,7-10,12H2,1-2H3
- InChI Key
- AEELWTYLNKCUJI-UHFFFAOYSA-N
- Formula
- C17H23BrO4
- SMILES
-
CC(C)COC(=O)CCCC(=O)OCCc1cccc(
Br)c1 - Molecular Weight1
- 371.27
- 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -771.24 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 43.94 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 98.69 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 3.904 | Crippen Calculated Property | |
| McVol | 259.010 | ml/mol | McGowan Calculated Property |
| Inp | [2447.00; 2447.00] |
|
|
| Inp | 2447.00 | NIST | |
| Inp | 2447.00 | NIST | |
| Tboil | 653.62 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal melting (fusion) point, 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 | [357.76; 800.64] | 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 | 2.51560e+01 | |||
| Coefficient B | 1.41494e+00 | |||
| Coefficient C | -7.50560e-04 | |||
| Coefficient D | 1.11100e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 357.76 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 436.71 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 507.41 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 570.20 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 625.44 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 673.48 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 714.67 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 749.35 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 777.89 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 800.64 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0008902; 0.0000784] | Pa×s | [449.75; 708.09] |
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 | -1.36841e+01 | |||
| Coefficient B | 2.99536e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 449.75 | |||
| Temperature range, max. | 708.09 | |||
| η | 0.0008902 | Pa×s | 449.75 | Calculated Property |
| η | 0.0005970 | Pa×s | 478.45 | Calculated Property |
| η | 0.0004189 | Pa×s | 507.16 | Calculated Property |
| η | 0.0003053 | Pa×s | 535.86 | Calculated Property |
| η | 0.0002298 | Pa×s | 564.57 | Calculated Property |
| η | 0.0001777 | Pa×s | 593.27 | Calculated Property |
| η | 0.0001408 | Pa×s | 621.98 | Calculated Property |
| η | 0.0001138 | Pa×s | 650.68 | Calculated Property |
| η | 0.0000937 | Pa×s | 679.39 | Calculated Property |
| η | 0.0000784 | Pa×s | 708.09 | Calculated Property |
Similar Compounds
Find more compounds similar to Glutaric acid, 2-(3-bromophenyl)ethyl isobutyl 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
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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