- InChI
- InChI=1S/C14H11BrO2/c15-13-8-4-5-11(9-13)10-17-14(16)12-6-2-1-3-7-12/h1-9H,10H2
- InChI Key
- WXYMOFXETVOVOQ-UHFFFAOYSA-N
- Formula
- C14H11BrO2
- SMILES
- O=C(OCc1cccc(Br)c1)c1ccccc1
- Molecular Weight1
- 291.14
- 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).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (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 | 0.5943 | Relay (1.0) Calculated Property | |
| ΔfG° | 62.59 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -130.15 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 27.78 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 91.10 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.86 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.88 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.806 | Crippen Calculated Property | |
| McVol | 185.540 | ml/mol | McGowan Calculated Property |
| Pc | 3086.42 | kPa | Joback Calculated Property |
| Inp | 2124.00 | NIST | |
| Tboil | 614.47 | K | Relay (1.0) Calculated Property |
| Tc | 874.33 | K | Relay (1.0) Calculated Property |
| Tfus | 293.50 | K | Relay (1.0) Calculated Property |
| Vc | 0.662 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [450.38; 513.71] | J/mol×K | [720.51; 974.88] | 
|
| Cp,gas | 450.38 | J/mol×K | 720.51 | Joback Calculated Property |
| Cp,gas | 463.65 | J/mol×K | 762.90 | Joback Calculated Property |
| Cp,gas | 475.74 | J/mol×K | 805.30 | Joback Calculated Property |
| Cp,gas | 486.72 | J/mol×K | 847.69 | Joback Calculated Property |
| Cp,gas | 496.67 | J/mol×K | 890.09 | Joback Calculated Property |
| Cp,gas | 505.64 | J/mol×K | 932.48 | Joback Calculated Property |
| Cp,gas | 513.71 | J/mol×K | 974.88 | Joback Calculated Property |
| η | [0.0001371; 0.0009888] | Pa×s | [444.86; 720.51] |
|
| η | 0.0009888 | Pa×s | 444.86 | Joback Calculated Property |
| η | 0.0006098 | Pa×s | 490.80 | Joback Calculated Property |
| η | 0.0004085 | Pa×s | 536.74 | Joback Calculated Property |
| η | 0.0002915 | Pa×s | 582.68 | Joback Calculated Property |
| η | 0.0002185 | Pa×s | 628.63 | Joback Calculated Property |
| η | 0.0001704 | Pa×s | 674.57 | Joback Calculated Property |
| η | 0.0001371 | Pa×s | 720.51 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, (3-bromophenyl)methyl ester.
Sources
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