- InChI
- InChI=1S/C9H9BrO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3
- InChI Key
- XZIAFENWXIQIKR-UHFFFAOYSA-N
- Formula
- C9H9BrO2
- SMILES
- CCOC(=O)c1ccc(Br)cc1
- Molecular Weight1
- 229.07
- CAS
- 5798-75-4
- Other Names
-
- Benzoic acid, p-bromo-, ethyl ester
- p-(Ethoxycarbonyl)phenyl bromide
- Ethyl p-bromobenzoate
- Ethyl-4-bromobenzoate
- 4-Bromobenzoic acid, ethyl ester
- ω : Acentric Factor.
- 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).
- IE : Ionization energy (eV).
- 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).
- 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 |
|---|---|---|---|
| ω | 0.5137 | Relay (... Calculated Property | |
| ΔfG° | -91.92 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -300.85 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 20.79 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 71.63 | kJ/mol | Relay (... Calculated Property |
| IE | 9.06 | eV | Relay (... Calculated Property |
| log10WS | -3.80 | Relay (... Calculated Property | |
| logPoct/wat | 2.626 | Crippen Calculated Property | |
| McVol | 138.850 | ml/mol | McGowan Calculated Property |
| Pc | 3668.65 | kPa | Joback Calculated Property |
| Tboil | 540.62 | K | Relay (... Calculated Property |
| Tc | 733.25 | K | Relay (... Calculated Property |
| Tfus | 329.46 | K | Relay (... Calculated Property |
| Vc | 0.495 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [291.08; 348.60] | J/mol×K | [579.43; 811.07] | 
|
| Cp,gas | 291.08 | J/mol×K | 579.43 | Joback Calculated Property |
| Cp,gas | 302.44 | J/mol×K | 618.04 | Joback Calculated Property |
| Cp,gas | 313.06 | J/mol×K | 656.64 | Joback Calculated Property |
| Cp,gas | 322.96 | J/mol×K | 695.25 | Joback Calculated Property |
| Cp,gas | 332.17 | J/mol×K | 733.85 | Joback Calculated Property |
| Cp,gas | 340.71 | J/mol×K | 772.46 | Joback Calculated Property |
| Cp,gas | 348.60 | J/mol×K | 811.07 | Joback Calculated Property |
| η | [0.0002365; 0.0015157] | Pa×s | [362.09; 579.43] |
|
| η | 0.0015157 | Pa×s | 362.09 | Joback Calculated Property |
| η | 0.0009661 | Pa×s | 398.31 | Joback Calculated Property |
| η | 0.0006638 | Pa×s | 434.54 | Joback Calculated Property |
| η | 0.0004832 | Pa×s | 470.76 | Joback Calculated Property |
| η | 0.0003681 | Pa×s | 506.98 | Joback Calculated Property |
| η | 0.0002908 | Pa×s | 543.21 | Joback Calculated Property |
| η | 0.0002365 | Pa×s | 579.43 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | [404.00; 535.20] | K | [1.70; 98.30] |
|
| Tboilr | 404.00 | K | 1.70 | NIST |
| Tboilr | 535.20 | K | 98.30 | NIST |
| Tboilr | 535.00 | K | 98.30 | NIST |
Similar Compounds
Find more compounds similar to Benzoic acid, 4-bromo-, ethyl ester.
Sources
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