- InChI
- InChI=1S/C6H10Br2O2/c1-3-4(2)10-6(9)5(7)8/h4-5H,3H2,1-2H3
- InChI Key
- PNWWZNZTEYSBAW-UHFFFAOYSA-N
- Formula
- C6H10Br2O2
- SMILES
- CCC(C)OC(=O)C(Br)Br
- Molecular Weight1
- 273.95
- 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).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -435.91 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 19.19 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 59.77 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.28 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.444 | Crippen Calculated Property | |
| McVol | 137.840 | ml/mol | McGowan Calculated Property |
| Inp | [1169.00; 1169.00] |
|
|
| Inp | 1169.00 | NIST | |
| Inp | 1169.00 | NIST | |
| I | 1663.00 | NIST | |
| Tboil | 478.39 | 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, 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 | [176.45; 356.20] | 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 | 3.58610e+01 | |||
| Coefficient B | 6.07240e-01 | |||
| Coefficient C | -3.57200e-04 | |||
| Coefficient D | 7.03000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 176.45 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 209.10 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 238.06 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 263.55 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 285.80 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 305.04 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 321.47 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 335.33 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 346.83 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 356.20 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0050366; 0.0002698] | Pa×s | [289.31; 519.65] |
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 | -1.18940e+01 | |||
| Coefficient B | 1.91032e+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. | 289.31 | |||
| Temperature range, max. | 519.65 | |||
| η | 0.0050366 | Pa×s | 289.31 | Calculated Property |
| η | 0.0029449 | Pa×s | 314.90 | Calculated Property |
| η | 0.0018666 | Pa×s | 340.50 | Calculated Property |
| η | 0.0012610 | Pa×s | 366.09 | Calculated Property |
| η | 0.0008967 | Pa×s | 391.68 | Calculated Property |
| η | 0.0006648 | Pa×s | 417.27 | Calculated Property |
| η | 0.0005103 | Pa×s | 442.87 | Calculated Property |
| η | 0.0004032 | Pa×s | 468.46 | Calculated Property |
| η | 0.0003264 | Pa×s | 494.05 | Calculated Property |
| η | 0.0002698 | Pa×s | 519.65 | Calculated Property |
Similar Compounds
Find more compounds similar to Acetic acid, dibromo, 1-methylpropyl 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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