- InChI
- InChI=1S/C14H11BrO2/c1-10-5-2-3-8-13(10)17-14(16)11-6-4-7-12(15)9-11/h2-9H,1H3
- InChI Key
- HGFJMRPBZDWVOB-UHFFFAOYSA-N
- Formula
- C14H11BrO2
- SMILES
- Cc1ccccc1OC(=O)c1cccc(Br)c1
- Molecular Weight1
- 291.14
- 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).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -162.09 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 28.97 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 87.64 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.52 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.977 | Crippen Calculated Property | |
| McVol | 185.540 | ml/mol | McGowan Calculated Property |
| Pc | 2902.98 | kPa | Joback Calculated Property |
| Inp | [2011.60; 2011.60] |
|
|
| Inp | 2011.60 | NIST | |
| Inp | 2011.60 | NIST | |
| Tboil | 613.58 | K | Relay (1.0) Calculated Property |
| Tc | 880.01 | K | Relay (1.0) Calculated Property |
| Tfus | 320.12 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Volume, 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 | [223.39; 515.65] | 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 | -1.54500e+01 | |||
| Coefficient B | 1.04042e+00 | |||
| Coefficient C | -6.42920e-04 | |||
| Coefficient D | 1.33600e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 223.39 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 278.08 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 326.23 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 368.26 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 404.60 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 435.66 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 461.88 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 483.66 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 501.45 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 515.65 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0009921; 0.0001434] | Pa×s | [427.55; 672.97] |
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 | -1.22192e+01 | |||
| Coefficient B | 2.26750e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 427.55 | |||
| Temperature range, max. | 672.97 | |||
| η | 0.0009921 | Pa×s | 427.55 | Calculated Property |
| η | 0.0007219 | Pa×s | 454.82 | Calculated Property |
| η | 0.0005445 | Pa×s | 482.09 | Calculated Property |
| η | 0.0004233 | Pa×s | 509.36 | Calculated Property |
| η | 0.0003376 | Pa×s | 536.63 | Calculated Property |
| η | 0.0002752 | Pa×s | 563.90 | Calculated Property |
| η | 0.0002286 | Pa×s | 591.17 | Calculated Property |
| η | 0.0001930 | Pa×s | 618.44 | Calculated Property |
| η | 0.0001653 | Pa×s | 645.71 | Calculated Property |
| η | 0.0001434 | Pa×s | 672.97 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-Bromobenzoic acid, 2-methylphenyl ester.
Sources
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