- InChI
- InChI=1S/C7H11BrO2/c1-2-3-4-5-10-7(9)6-8/h2H,1,3-6H2
- InChI Key
- USDMNMTWYGUAAS-UHFFFAOYSA-N
- Formula
- C7H11BrO2
- SMILES
- C=CCCCOC(=O)CBr
- Molecular Weight1
- 207.06
- 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 | -372.91 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 22.26 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 55.85 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.70 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.891 | Crippen Calculated Property | |
| McVol | 130.130 | ml/mol | McGowan Calculated Property |
| Inp | 1146.00 | NIST | |
| I | [1700.00; 1700.00] |
|
|
| I | 1700.00 | NIST | |
| I | 1700.00 | NIST | |
| Tboil | 483.53 | 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 | [174.49; 369.13] | 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 | 2.71340e+01 | |||
| Coefficient B | 6.32200e-01 | |||
| Coefficient C | -3.56700e-04 | |||
| Coefficient D | 6.65000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 174.49 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 209.09 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 239.96 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 267.30 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 291.33 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 312.25 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 330.29 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 345.64 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 358.52 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 369.13 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0037693; 0.0003028] | Pa×s | [269.02; 471.67] |
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 | -1.14500e+01 | |||
| Coefficient B | 1.57890e+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. | 269.02 | |||
| Temperature range, max. | 471.67 | |||
| η | 0.0037693 | Pa×s | 269.02 | Calculated Property |
| η | 0.0023955 | Pa×s | 291.54 | Calculated Property |
| η | 0.0016246 | Pa×s | 314.05 | Calculated Property |
| η | 0.0011606 | Pa×s | 336.57 | Calculated Property |
| η | 0.0008648 | Pa×s | 359.09 | Calculated Property |
| η | 0.0006672 | Pa×s | 381.61 | Calculated Property |
| η | 0.0005298 | Pa×s | 404.12 | Calculated Property |
| η | 0.0004311 | Pa×s | 426.64 | Calculated Property |
| η | 0.0003581 | Pa×s | 449.16 | Calculated Property |
| η | 0.0003028 | Pa×s | 471.67 | Calculated Property |
Similar Compounds
Find more compounds similar to 4-Penten-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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