- InChI
- InChI=1S/C14H21BrO2/c1-11(2)7-8-13(10-12(3)4)17-14(16)6-5-9-15/h12-13H,1,5-6,9-10H2,2-4H3
- InChI Key
- BHOIDGBQHUREKR-UHFFFAOYSA-N
- Formula
- C14H21BrO2
- SMILES
- C=C(C)C#CC(CC(C)C)OC(=O)CCCBr
- Molecular Weight1
- 301.22
- 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° | 124.61 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -173.38 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 33.57 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 63.14 | kJ/mol | Joback Calculated Property |
| log10WS | -4.50 | Crippen Calculated Property | |
| logPoct/wat | 3.699 | Crippen Calculated Property | |
| McVol | 220.160 | ml/mol | McGowan Calculated Property |
| Pc | 2021.76 | kPa | Joback Calculated Property |
| Inp | [1691.00; 1691.00] |
|
|
| Inp | 1691.00 | NIST | |
| Inp | 1691.00 | NIST | |
| Tboil | 666.85 | K | Joback Calculated Property |
| Tc | 876.54 | K | Joback Calculated Property |
| Tfus | 439.88 | K | Joback Calculated Property |
| Vc | 0.838 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [552.62; 634.03] | J/mol×K | [666.85; 876.54] |
|
| Cp,gas | 552.62 | J/mol×K | 666.85 | Joback Calculated Property |
| Cp,gas | 568.28 | J/mol×K | 701.80 | Joback Calculated Property |
| Cp,gas | 583.07 | J/mol×K | 736.75 | Joback Calculated Property |
| Cp,gas | 597.00 | J/mol×K | 771.69 | Joback Calculated Property |
| Cp,gas | 610.12 | J/mol×K | 806.64 | Joback Calculated Property |
| Cp,gas | 622.46 | J/mol×K | 841.59 | Joback Calculated Property |
| Cp,gas | 634.03 | J/mol×K | 876.54 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Bromobutanoic acid, 2,7-dimethyloct-7-en-5-yn-4-yl ester.
Sources
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