- InChI
- InChI=1S/C13H21BrO2/c1-4-5-7-12(10-11(2)3)16-13(15)8-6-9-14/h11-12H,4,6,8-10H2,1-3H3
- InChI Key
- NZLLUAVRDDSYOA-UHFFFAOYSA-N
- Formula
- C13H21BrO2
- SMILES
- CCC#CC(CC(C)C)OC(=O)CCCBr
- Molecular Weight1
- 289.21
- 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° | 36.90 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -268.38 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 33.57 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 61.50 | kJ/mol | Joback Calculated Property |
| log10WS | -4.22 | Crippen Calculated Property | |
| logPoct/wat | 3.533 | Crippen Calculated Property | |
| McVol | 210.370 | ml/mol | McGowan Calculated Property |
| Pc | 2113.89 | kPa | Joback Calculated Property |
| Inp | 1638.00 | NIST | |
| Tboil | 647.41 | K | Joback Calculated Property |
| Tc | 853.18 | K | Joback Calculated Property |
| Tfus | 444.33 | K | Joback Calculated Property |
| Vc | 0.799 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [523.54; 604.69] | J/mol×K | [647.41; 853.18] | 
|
| Cp,gas | 523.54 | J/mol×K | 647.41 | Joback Calculated Property |
| Cp,gas | 539.06 | J/mol×K | 681.70 | Joback Calculated Property |
| Cp,gas | 553.75 | J/mol×K | 716.00 | Joback Calculated Property |
| Cp,gas | 567.64 | J/mol×K | 750.29 | Joback Calculated Property |
| Cp,gas | 580.74 | J/mol×K | 784.59 | Joback Calculated Property |
| Cp,gas | 593.09 | J/mol×K | 818.88 | Joback Calculated Property |
| Cp,gas | 604.69 | J/mol×K | 853.18 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Bromobutanoic acid, 2-methyl-5-yn-4-yl ester.
Sources
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