- InChI
- InChI=1S/C12H9BrO2/c13-8-12(14)15-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2
- InChI Key
- XJWDIZWNDCUOMG-UHFFFAOYSA-N
- Formula
- C12H9BrO2
- SMILES
- O=C(CBr)Oc1ccc2ccccc2c1
- Molecular Weight1
- 265.11
- 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 | -205.70 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 27.16 | kJ/mol | Joback Calculated Property |
| IE | 8.03 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.140 | Crippen Calculated Property | |
| McVol | 161.660 | ml/mol | McGowan Calculated Property |
| Inp | [1890.00; 1890.00] |
|
|
| Inp | 1890.00 | NIST | |
| Inp | 1890.00 | NIST | |
| Tboil | 617.38 | K | Relay (1.0) Calculated Property |
| Tfus | 365.99 | 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [194.67; 443.25] | 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 | -2.54690e+01 | |||
| Coefficient B | 9.85100e-01 | |||
| Coefficient C | -7.06680e-04 | |||
| Coefficient D | 1.90300e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 194.67 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 243.02 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 284.78 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 320.56 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 350.95 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 376.57 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 398.00 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 415.86 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 430.74 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 443.25 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0015180; 0.0002948] | Pa×s | [398.77; 626.22] |
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 | -1.10029e+01 | |||
| Coefficient B | 1.79946e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Comment | Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc. | |||
| Temperature range, min. | 398.77 | |||
| Temperature range, max. | 626.22 | |||
| η | 0.0015180 | Pa×s | 398.77 | Calculated Property |
| η | 0.0011601 | Pa×s | 424.04 | Calculated Property |
| η | 0.0009137 | Pa×s | 449.31 | Calculated Property |
| η | 0.0007382 | Pa×s | 474.59 | Calculated Property |
| η | 0.0006095 | Pa×s | 499.86 | Calculated Property |
| η | 0.0005125 | Pa×s | 525.13 | Calculated Property |
| η | 0.0004379 | Pa×s | 550.40 | Calculated Property |
| η | 0.0003793 | Pa×s | 575.68 | Calculated Property |
| η | 0.0003326 | Pa×s | 600.95 | Calculated Property |
| η | 0.0002948 | Pa×s | 626.22 | Calculated Property |
Similar Compounds
Find more compounds similar to Bromoacetic acid, 2-naphthyl 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
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