- InChI
- InChI=1S/C13H13BrO2/c1-3-7-10(4-2)16-13(15)11-8-5-6-9-12(11)14/h5-6,8-10H,4H2,1-2H3
- InChI Key
- MSIMTXXJZSRXDM-UHFFFAOYSA-N
- Formula
- C13H13BrO2
- SMILES
- CC#CC(CC)OC(=O)c1ccccc1Br
- Molecular Weight1
- 281.14
- 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 | 0.4991 | Relay (... Calculated Property | |
| ΔfG° | 142.12 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -109.90 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 30.75 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 81.39 | kJ/mol | Relay (... Calculated Property |
| IE | 8.87 | eV | Relay (... Calculated Property |
| log10WS | -4.52 | Relay (... Calculated Property | |
| logPoct/wat | 3.408 | Crippen Calculated Property | |
| McVol | 186.610 | ml/mol | McGowan Calculated Property |
| Pc | 2868.87 | kPa | Joback Calculated Property |
| Inp | 1758.00 | NIST | |
| Tboil | 572.50 | K | Relay (... Calculated Property |
| Tc | 791.90 | K | Relay (... Calculated Property |
| Tfus | 312.23 | K | Relay (... Calculated Property |
| Vc | 0.633 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [440.47; 509.37] | J/mol×K | [679.51; 924.13] | 
|
| Cp,gas | 440.47 | J/mol×K | 679.51 | Joback Calculated Property |
| Cp,gas | 454.32 | J/mol×K | 720.28 | Joback Calculated Property |
| Cp,gas | 467.17 | J/mol×K | 761.05 | Joback Calculated Property |
| Cp,gas | 479.06 | J/mol×K | 801.82 | Joback Calculated Property |
| Cp,gas | 490.04 | J/mol×K | 842.59 | Joback Calculated Property |
| Cp,gas | 500.13 | J/mol×K | 883.36 | Joback Calculated Property |
| Cp,gas | 509.37 | J/mol×K | 924.13 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2-Bromobenzoic acid, hex-4-yn-3-yl ester.
Sources
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