- InChI
- InChI=1S/C6H9BrO2/c1-2-3-4-9-6(8)5-7/h2H,1,3-5H2
- InChI Key
- JTGHDLRTHVAJPU-UHFFFAOYSA-N
- Formula
- C6H9BrO2
- SMILES
- C=CCCOC(=O)CBr
- Molecular Weight1
- 193.04
- 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.
- 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 | -343.02 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 19.67 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 52.67 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 1.501 | Crippen Calculated Property | |
| McVol | 116.040 | ml/mol | McGowan Calculated Property |
| Inp | [1040.00; 1040.00] |
|
|
| Inp | 1040.00 | NIST | |
| Inp | 1040.00 | NIST | |
| I | [1596.00; 1596.00] |
|
|
| I | 1596.00 | NIST | |
| I | 1596.00 | NIST | |
| Tboil | 461.58 | 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 | [153.28; 317.54] | 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 | 2.80430e+01 | |||
| Coefficient B | 5.37200e-01 | |||
| Coefficient C | -3.02300e-04 | |||
| Coefficient D | 5.46000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 153.28 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 182.67 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 208.88 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 232.07 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 252.42 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 270.09 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 285.27 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 298.12 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 308.82 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 317.54 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0038460; 0.0003116] | Pa×s | [257.75; 457.24] |
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 | -1.13211e+01 | |||
| Coefficient B | 1.48474e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 257.75 | |||
| Temperature range, max. | 457.24 | |||
| η | 0.0038460 | Pa×s | 257.75 | Calculated Property |
| η | 0.0024373 | Pa×s | 279.92 | Calculated Property |
| η | 0.0016515 | Pa×s | 302.08 | Calculated Property |
| η | 0.0011802 | Pa×s | 324.25 | Calculated Property |
| η | 0.0008805 | Pa×s | 346.41 | Calculated Property |
| η | 0.0006804 | Pa×s | 368.58 | Calculated Property |
| η | 0.0005414 | Pa×s | 390.74 | Calculated Property |
| η | 0.0004415 | Pa×s | 412.91 | Calculated Property |
| η | 0.0003676 | Pa×s | 435.08 | Calculated Property |
| η | 0.0003116 | Pa×s | 457.24 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-Buten-1-ol, bromoacetate.
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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