- InChI
- InChI=1S/C13H14BrNO2/c14-9-3-1-2-4-13(16)17-12-7-5-11(10-15)6-8-12/h5-8H,1-4,9H2
- InChI Key
- DWYXEURUXKFTDN-UHFFFAOYSA-N
- Formula
- C13H14BrNO2
- SMILES
- N#Cc1ccc(OC(=O)CCCCCBr)cc1
- Molecular Weight1
- 296.16
- ω : Acentric Factor.
- 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).
- IE : Ionization energy (eV).
- 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 |
|---|---|---|---|
| ω | 0.7994 | Relay (1.0) Calculated Property | |
| ΔfG° | 74.94 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -237.61 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 32.66 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 89.90 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.20 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.60 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.419 | Crippen Calculated Property | |
| McVol | 196.590 | ml/mol | McGowan Calculated Property |
| Pc | 2356.49 | kPa | Joback Calculated Property |
| Inp | 2130.00 | NIST | |
| Tboil | 620.43 | K | Relay (1.0) Calculated Property |
| Tc | 852.59 | K | Relay (1.0) Calculated Property |
| Tfus | 353.28 | K | Relay (1.0) Calculated Property |
| Vc | 0.693 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [505.10; 561.48] | J/mol×K | [773.03; 999.82] | 
|
| Cp,gas | 505.10 | J/mol×K | 773.03 | Joback Calculated Property |
| Cp,gas | 516.49 | J/mol×K | 810.83 | Joback Calculated Property |
| Cp,gas | 527.04 | J/mol×K | 848.63 | Joback Calculated Property |
| Cp,gas | 536.77 | J/mol×K | 886.43 | Joback Calculated Property |
| Cp,gas | 545.74 | J/mol×K | 924.23 | Joback Calculated Property |
| Cp,gas | 553.96 | J/mol×K | 962.02 | Joback Calculated Property |
| Cp,gas | 561.48 | J/mol×K | 999.82 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 6-Bromohexanoic acid, 4-cyanophenyl ester.
Sources
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