- 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° | 22.30 | 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 | 407.57 | 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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [304.47; 346.70] | J/mol×K | [681.51; 926.13] | 
|
| Cp,gas | 304.47 | J/mol×K | 681.51 | Joback Calculated Property |
| Cp,gas | 313.17 | J/mol×K | 722.28 | Joback Calculated Property |
| Cp,gas | 321.17 | J/mol×K | 763.05 | Joback Calculated Property |
| Cp,gas | 328.50 | J/mol×K | 803.82 | Joback Calculated Property |
| Cp,gas | 335.19 | J/mol×K | 844.59 | Joback Calculated Property |
| Cp,gas | 341.24 | J/mol×K | 885.36 | Joback Calculated Property |
| Cp,gas | 346.70 | J/mol×K | 926.13 | Joback 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
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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