- InChI
- InChI=1S/C11H9BrO2/c1-3-8(2)14-11(13)9-4-6-10(12)7-5-9/h1,4-8H,2H3
- InChI Key
- TVVQBKBOFMPSIR-UHFFFAOYSA-N
- Formula
- C11H9BrO2
- SMILES
- C#CC(C)OC(=O)c1ccc(Br)cc1
- Molecular Weight1
- 253.09
- 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° | 145.55 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 22.84 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 25.42 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 58.08 | kJ/mol | Joback Calculated Property |
| log10WS | -4.04 | Crippen Calculated Property | |
| logPoct/wat | 2.628 | Crippen Calculated Property | |
| McVol | 158.430 | ml/mol | McGowan Calculated Property |
| Pc | 3513.74 | kPa | Joback Calculated Property |
| Inp | [1470.00; 1470.00] |
|
|
| Inp | 1470.00 | NIST | |
| Inp | 1470.00 | NIST | |
| Tboil | 614.87 | K | Joback Calculated Property |
| Tc | 858.99 | K | Joback Calculated Property |
| Tfus | 416.60 | K | Joback Calculated Property |
| Vc | 0.586 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [343.42; 402.22] | J/mol×K | [614.87; 858.99] |
|
| Cp,gas | 343.42 | J/mol×K | 614.87 | Joback Calculated Property |
| Cp,gas | 355.28 | J/mol×K | 655.56 | Joback Calculated Property |
| Cp,gas | 366.25 | J/mol×K | 696.24 | Joback Calculated Property |
| Cp,gas | 376.39 | J/mol×K | 736.93 | Joback Calculated Property |
| Cp,gas | 385.74 | J/mol×K | 777.61 | Joback Calculated Property |
| Cp,gas | 394.33 | J/mol×K | 818.30 | Joback Calculated Property |
| Cp,gas | 402.22 | J/mol×K | 858.99 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Bromobenzoic acid, but-3-yn-2-yl ester.
Sources
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