- InChI
- InChI=1S/C8H7BrO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,1H3
- InChI Key
- KMFJVYMFCAIRAN-UHFFFAOYSA-N
- Formula
- C8H7BrO2
- SMILES
- COC(=O)c1cccc(Br)c1
- Molecular Weight1
- 215.04
- CAS
- 618-89-3
- Other Names
-
- Methyl 3-bromobenzoate
- m-Bromobenzoic acid methyl ester
- Benzoic acid, m-bromo-, methyl ester
- Methyl m-bromobenzoate
- 3-Bromobenzoic acid, methyl ester
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- 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).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfG° | -100.34 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -201.86 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 18.20 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 51.93 | kJ/mol | Joback Calculated Property |
| log10WS | -2.88 | Crippen Calculated Property | |
| logPoct/wat | 2.236 | Crippen Calculated Property | |
| McVol | 124.760 | ml/mol | McGowan Calculated Property |
| Pc | 4135.61 | kPa | Joback Calculated Property |
| Inp | [1340.00; 1340.00] |
|
|
| Inp | 1340.00 | NIST | |
| Inp | 1340.00 | NIST | |
| Tboil | 556.55 | K | Joback Calculated Property |
| Tc | 792.86 | K | Joback Calculated Property |
| Tfus | 304.50 ± 0.50 | K | NIST |
| Vc | 0.462 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [246.83; 298.81] | J/mol×K | [556.55; 792.86] |
|
| Cp,gas | 246.83 | J/mol×K | 556.55 | Joback Calculated Property |
| Cp,gas | 257.12 | J/mol×K | 595.93 | Joback Calculated Property |
| Cp,gas | 266.74 | J/mol×K | 635.32 | Joback Calculated Property |
| Cp,gas | 275.70 | J/mol×K | 674.70 | Joback Calculated Property |
| Cp,gas | 284.02 | J/mol×K | 714.09 | Joback Calculated Property |
| Cp,gas | 291.72 | J/mol×K | 753.47 | Joback Calculated Property |
| Cp,gas | 298.81 | J/mol×K | 792.86 | Joback Calculated Property |
| η | [0.0002598; 0.0015564] | Pa×s | [350.82; 556.55] |
|
| η | 0.0015564 | Pa×s | 350.82 | Joback Calculated Property |
| η | 0.0010113 | Pa×s | 385.11 | Joback Calculated Property |
| η | 0.0007051 | Pa×s | 419.40 | Joback Calculated Property |
| η | 0.0005191 | Pa×s | 453.69 | Joback Calculated Property |
| η | 0.0003990 | Pa×s | 487.97 | Joback Calculated Property |
| η | 0.0003175 | Pa×s | 522.26 | Joback Calculated Property |
| η | 0.0002598 | Pa×s | 556.55 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | [395.60; 395.70] | K | [2.00; 2.00] |
|
| Tboilr | 395.70 | K | 2.00 | NIST |
| Tboilr | 395.60 | K | 2.00 | NIST |
Similar Compounds
Find more compounds similar to Benzoic acid, 3-bromo-, methyl ester.
Sources
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