- 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° | 27.78 | 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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [338.32; 390.58] | J/mol×K | [643.90; 884.33] |
|
| Cp,gas | 338.32 | J/mol×K | 643.90 | Joback Calculated Property |
| Cp,gas | 348.89 | J/mol×K | 683.97 | Joback Calculated Property |
| Cp,gas | 358.65 | J/mol×K | 724.04 | Joback Calculated Property |
| Cp,gas | 367.64 | J/mol×K | 764.12 | Joback Calculated Property |
| Cp,gas | 375.93 | J/mol×K | 804.19 | Joback Calculated Property |
| Cp,gas | 383.56 | J/mol×K | 844.26 | Joback Calculated Property |
| Cp,gas | 390.58 | J/mol×K | 884.33 | Joback Calculated Property |
| η | [0.0001703; 0.0011966] | Pa×s | [398.20; 643.90] |
|
| η | 0.0011966 | Pa×s | 398.20 | Joback Calculated Property |
| η | 0.0007430 | Pa×s | 439.15 | Joback Calculated Property |
| η | 0.0005005 | Pa×s | 480.10 | Joback Calculated Property |
| η | 0.0003587 | Pa×s | 521.05 | Joback Calculated Property |
| η | 0.0002699 | Pa×s | 562.00 | Joback Calculated Property |
| η | 0.0002110 | Pa×s | 602.95 | Joback Calculated Property |
| η | 0.0001703 | Pa×s | 643.90 | Joback 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
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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