- InChI
- InChI=1S/C10H8BrClO2/c11-9-4-1-3-8(7-9)10(13)14-6-2-5-12/h1-5,7H,6H2/b5-2+
- InChI Key
- MFKOGTUUCZQPKL-GORDUTHDSA-N
- Formula
- C10H8BrClO2
- SMILES
- O=C(OCC=CCl)c1cccc(Br)c1
- Molecular Weight1
- 275.53
- 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).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -226.51 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 29.36 | kJ/mol | Joback Calculated Property |
| IE | 9.25 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.358 | Crippen Calculated Property | |
| McVol | 160.880 | ml/mol | McGowan Calculated Property |
| Inp | [1718.00; 1718.00] |
|
|
| Inp | 1718.00 | NIST | |
| Inp | 1718.00 | NIST | |
| Tboil | 571.88 | K | Relay (1.0) Calculated Property |
| Tfus | 293.27 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, 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 | [192.64; 408.54] | 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 | 6.50100e+00 | |||
| Coefficient B | 8.25600e-01 | |||
| Coefficient C | -5.65360e-04 | |||
| Coefficient D | 1.41800e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 192.64 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 234.10 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 270.14 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 301.22 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 327.79 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 350.28 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 369.16 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 384.86 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 397.84 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 408.54 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0015242; 0.0001715] | Pa×s | [368.37; 605.21] |
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 | -1.20683e+01 | |||
| Coefficient B | 2.05626e+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. | 368.37 | |||
| Temperature range, max. | 605.21 | |||
| η | 0.0015242 | Pa×s | 368.37 | Calculated Property |
| η | 0.0010506 | Pa×s | 394.69 | Calculated Property |
| η | 0.0007586 | Pa×s | 421.00 | Calculated Property |
| η | 0.0005691 | Pa×s | 447.32 | Calculated Property |
| η | 0.0004408 | Pa×s | 473.63 | Calculated Property |
| η | 0.0003508 | Pa×s | 499.95 | Calculated Property |
| η | 0.0002856 | Pa×s | 526.26 | Calculated Property |
| η | 0.0002371 | Pa×s | 552.58 | Calculated Property |
| η | 0.0002002 | Pa×s | 578.89 | Calculated Property |
| η | 0.0001715 | Pa×s | 605.21 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-Bromobenzoic acid, 3-chloroprop-2-enyl 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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