- 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
- 240.05
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | 41.26 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -57.62 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 22.30 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 64.64 | kJ/mol | Joback Calculated Property |
| log10WS | -2.57 | Crippen Calculated Property | |
| logPoct/wat | 1.859 | Crippen Calculated Property | |
| McVol | 140.230 | ml/mol | McGowan Calculated Property |
| Pc | 3560.02 | kPa | Joback Calculated Property |
| Inp | 1631.00 | NIST | |
| Tboil | 681.51 | K | Joback Calculated Property |
| Tc | 926.13 | K | Joback Calculated Property |
| Tfus | 427.08 | K | Joback Calculated Property |
| Vc | 0.543 | m3/kmol | Joback Calculated Property |
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
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