- InChI
- InChI=1S/C10H19BrO3/c1-9(5-7-13-2)8-14-10(12)4-3-6-11/h9H,3-8H2,1-2H3
- InChI Key
- OYVOWOWYHJTHDD-UHFFFAOYSA-N
- Formula
- C10H19BrO3
- SMILES
- COCCC(C)COC(=O)CCCBr
- Molecular Weight1
- 267.16
- 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 | -686.25 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 28.98 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 69.47 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 2.377 | Crippen Calculated Property | |
| McVol | 182.570 | ml/mol | McGowan Calculated Property |
| Inp | [1619.00; 1619.00] |
|
|
| Inp | 1619.00 | NIST | |
| Inp | 1619.00 | NIST | |
| Tboil | 551.21 | 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 | [263.03; 571.46] | 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 | 5.12160e+01 | |||
| Coefficient B | 8.79940e-01 | |||
| Coefficient C | -3.89200e-04 | |||
| Coefficient D | 2.95000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 263.03 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 315.11 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 362.52 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 405.36 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 443.71 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 477.66 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 507.32 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 532.78 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 554.13 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 571.46 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0031576; 0.0001979] | Pa×s | [311.82; 532.08] |
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 | -1.24491e+01 | |||
| Coefficient B | 2.08645e+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. | 311.82 | |||
| Temperature range, max. | 532.08 | |||
| η | 0.0031576 | Pa×s | 311.82 | Calculated Property |
| η | 0.0019403 | Pa×s | 336.29 | Calculated Property |
| η | 0.0012738 | Pa×s | 360.77 | Calculated Property |
| η | 0.0008821 | Pa×s | 385.24 | Calculated Property |
| η | 0.0006383 | Pa×s | 409.72 | Calculated Property |
| η | 0.0004790 | Pa×s | 434.19 | Calculated Property |
| η | 0.0003707 | Pa×s | 458.66 | Calculated Property |
| η | 0.0002944 | Pa×s | 483.14 | Calculated Property |
| η | 0.0002391 | Pa×s | 507.61 | Calculated Property |
| η | 0.0001979 | Pa×s | 532.08 | Calculated Property |
Similar Compounds
Find more compounds similar to 4-Bromobutyric acid, 4-methoxy-2-methylbutyl 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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