- InChI
- InChI=1S/C8H11BrO2/c1-3-7(2)11-8(10)5-4-6-9/h1,7H,4-6H2,2H3
- InChI Key
- VMCJSLLRIQSERH-UHFFFAOYSA-N
- Formula
- C8H11BrO2
- SMILES
- C#CC(C)OC(=O)CCCBr
- Molecular Weight1
- 219.08
- 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° | 17.51 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -140.30 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 24.00 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 48.46 | kJ/mol | Joback Calculated Property |
| log10WS | -2.37 | Crippen Calculated Property | |
| logPoct/wat | 1.726 | Crippen Calculated Property | |
| McVol | 139.920 | ml/mol | McGowan Calculated Property |
| Pc | 3399.94 | kPa | Joback Calculated Property |
| Inp | 1208.00 | NIST | |
| Tboil | 514.57 | K | Joback Calculated Property |
| Tc | 721.90 | K | Joback Calculated Property |
| Tfus | 343.85 | K | Joback Calculated Property |
| Vc | 0.525 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [285.81; 341.96] | J/mol×K | [514.57; 721.90] | 
|
| Cp,gas | 285.81 | J/mol×K | 514.57 | Joback Calculated Property |
| Cp,gas | 296.50 | J/mol×K | 549.12 | Joback Calculated Property |
| Cp,gas | 306.64 | J/mol×K | 583.68 | Joback Calculated Property |
| Cp,gas | 316.23 | J/mol×K | 618.23 | Joback Calculated Property |
| Cp,gas | 325.31 | J/mol×K | 652.79 | Joback Calculated Property |
| Cp,gas | 333.88 | J/mol×K | 687.34 | Joback Calculated Property |
| Cp,gas | 341.96 | J/mol×K | 721.90 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Bromobutanoic acid, but-3-yn-2-yl ester.
Sources
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