- InChI
- InChI=1S/C9H6BrNO2/c10-5-9(12)13-8-3-1-7(6-11)2-4-8/h1-4H,5H2
- InChI Key
- XKCMGGJNGDRKOD-UHFFFAOYSA-N
- Formula
- C9H6BrNO2
- SMILES
- N#Cc1ccc(OC(=O)CBr)cc1
- Molecular Weight1
- 240.06
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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 | -136.43 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 23.88 | kJ/mol | Joback Calculated Property |
| IE | 9.33 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.859 | Crippen Calculated Property | |
| McVol | 140.230 | ml/mol | McGowan Calculated Property |
| Inp | 1631.00 | NIST | |
| Tboil | 577.79 | K | Relay (1.0) Calculated Property |
| Tfus | 399.76 | 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 | [173.40; 355.74] | 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 | 2.57010e+01 | |||
| Coefficient B | 6.38600e-01 | |||
| Coefficient C | -3.75760e-04 | |||
| Coefficient D | 6.72000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 173.40 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 207.57 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 237.76 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 264.20 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 287.09 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 306.64 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 323.07 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 336.59 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 347.41 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 355.74 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Bromoacetic acid, 4-cyanophenyl 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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