- InChI
- InChI=1S/C14H8BrNO2/c15-13-4-2-1-3-12(13)14(17)18-11-7-5-10(9-16)6-8-11/h1-8H
- InChI Key
- FTWDNCKSYUFQEQ-UHFFFAOYSA-N
- Formula
- C14H8BrNO2
- SMILES
- N#Cc1ccc(OC(=O)c2ccccc2Br)cc1
- Molecular Weight1
- 302.12
- 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° | 186.14 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 64.24 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 28.90 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 78.70 | kJ/mol | Joback Calculated Property |
| log10WS | -5.07 | Crippen Calculated Property | |
| logPoct/wat | 3.540 | Crippen Calculated Property | |
| McVol | 186.920 | ml/mol | McGowan Calculated Property |
| Pc | 2953.69 | kPa | Joback Calculated Property |
| Inp | [2203.00; 2203.00] |
|
|
| Inp | 2203.00 | NIST | |
| Inp | 2203.00 | NIST | |
| Tboil | 827.57 | K | Joback Calculated Property |
| Tc | 1091.43 | K | Joback Calculated Property |
| Tfus | 522.37 | K | Joback Calculated Property |
| Vc | 0.716 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [459.21; 503.26] | J/mol×K | [827.57; 1091.43] |
|
| Cp,gas | 459.21 | J/mol×K | 827.57 | Joback Calculated Property |
| Cp,gas | 468.87 | J/mol×K | 871.55 | Joback Calculated Property |
| Cp,gas | 477.53 | J/mol×K | 915.52 | Joback Calculated Property |
| Cp,gas | 485.23 | J/mol×K | 959.50 | Joback Calculated Property |
| Cp,gas | 492.05 | J/mol×K | 1003.48 | Joback Calculated Property |
| Cp,gas | 498.04 | J/mol×K | 1047.46 | Joback Calculated Property |
| Cp,gas | 503.26 | J/mol×K | 1091.43 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2-Bromobenzoic acid, 4-cyanophenyl ester.
Sources
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