- InChI
- InChI=1S/C9H16BrClO2/c1-7(2)4-3-5-13-9(12)8(11)6-10/h7-8H,3-6H2,1-2H3
- InChI Key
- YEKNCNQJTIFJKB-UHFFFAOYSA-N
- Formula
- C9H16BrClO2
- SMILES
- CC(C)CCCOC(=O)C(Cl)CBr
- Molecular Weight1
- 271.58
- 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 | -600.86 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 25.87 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 65.32 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 2.968 | Crippen Calculated Property | |
| McVol | 174.850 | ml/mol | McGowan Calculated Property |
| Inp | [1400.00; 1400.00] |
|
|
| Inp | 1400.00 | NIST | |
| Inp | 1400.00 | NIST | |
| Tboil | 520.36 | 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 | [239.51; 510.17] | 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 | 3.78340e+01 | |||
| Coefficient B | 8.60840e-01 | |||
| Coefficient C | -4.69400e-04 | |||
| Coefficient D | 8.09000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 239.51 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 287.21 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 329.91 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 367.87 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 401.33 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 430.55 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 455.79 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 477.30 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 495.34 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 510.17 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0056009; 0.0002280] | Pa×s | [293.24; 534.58] |
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 | -1.22757e+01 | |||
| Coefficient B | 2.07934e+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. | 293.24 | |||
| Temperature range, max. | 534.58 | |||
| η | 0.0056009 | Pa×s | 293.24 | Calculated Property |
| η | 0.0030920 | Pa×s | 320.06 | Calculated Property |
| η | 0.0018712 | Pa×s | 346.87 | Calculated Property |
| η | 0.0012170 | Pa×s | 373.69 | Calculated Property |
| η | 0.0008385 | Pa×s | 400.50 | Calculated Property |
| η | 0.0006053 | Pa×s | 427.32 | Calculated Property |
| η | 0.0004542 | Pa×s | 454.13 | Calculated Property |
| η | 0.0003518 | Pa×s | 480.95 | Calculated Property |
| η | 0.0002800 | Pa×s | 507.77 | Calculated Property |
| η | 0.0002280 | Pa×s | 534.58 | Calculated Property |
Similar Compounds
Find more compounds similar to Propanoic acid, 3-bromo-2-chloro, 4-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
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