- InChI
- InChI=1S/C23H33BrO4/c1-2-3-4-5-6-7-8-9-10-11-19-27-22(25)13-12-14-23(26)28-21-17-15-20(24)16-18-21/h10-11,15-18H,2-9,12-14,19H2,1H3/b11-10+
- InChI Key
- XDBDHUVFSBDYIO-ZHACJKMWSA-N
- Formula
- C23H33BrO4
- SMILES
-
CCCCCCCCCC=CCOC(=O)CCCC(=O)Oc1
ccc(Br)cc1 - Molecular Weight1
- 453.41
- 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).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- 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.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfusH° | 63.20 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 120.75 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 6.765 | Crippen Calculated Property | |
| McVol | 339.250 | ml/mol | McGowan Calculated Property |
| Inp | [3117.00; 3117.00] |
|
|
| Inp | 3117.00 | NIST | |
| Inp | 3117.00 | NIST | |
| Tboil | 690.35 | K | Relay (1.0) Calculated Property |
| Tc | 889.05 | K | Relay (1.0) Calculated Property |
| Tfus | 303.21 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, 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 | [471.35; 1079.06] | 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 | 7.20200e+00 | |||
| Coefficient B | 1.99902e+00 | |||
| Coefficient C | -1.15756e-03 | |||
| Coefficient D | 2.30400e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 471.35 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 579.73 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 676.20 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 761.48 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 836.31 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 901.40 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 957.50 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 1005.32 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1045.60 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1079.06 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0003372; 0.0000331] | Pa×s | [527.29; 811.23] |
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 | -1.46302e+01 | |||
| Coefficient B | 3.49874e+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. | 527.29 | |||
| Temperature range, max. | 811.23 | |||
| η | 0.0003372 | Pa×s | 527.29 | Calculated Property |
| η | 0.0002318 | Pa×s | 558.84 | Calculated Property |
| η | 0.0001659 | Pa×s | 590.39 | Calculated Property |
| η | 0.0001228 | Pa×s | 621.94 | Calculated Property |
| η | 0.0000936 | Pa×s | 653.49 | Calculated Property |
| η | 0.0000732 | Pa×s | 685.03 | Calculated Property |
| η | 0.0000584 | Pa×s | 716.58 | Calculated Property |
| η | 0.0000476 | Pa×s | 748.13 | Calculated Property |
| η | 0.0000394 | Pa×s | 779.68 | Calculated Property |
| η | 0.0000331 | Pa×s | 811.23 | Calculated Property |
Similar Compounds
Find more compounds similar to Glutaric acid, dodec-2-en-1-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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