- InChI
- InChI=1S/C12H19BrO2/c1-3-8-11(4-2)15-12(14)9-6-5-7-10-13/h11H,4-7,9-10H2,1-2H3
- InChI Key
- JRYXFDQXWHHUQM-UHFFFAOYSA-N
- Formula
- C12H19BrO2
- SMILES
- CC#CC(CC)OC(=O)CCCCCBr
- Molecular Weight1
- 275.18
- 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° | 30.92 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -242.46 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 34.51 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 59.66 | kJ/mol | Joback Calculated Property |
| log10WS | -4.05 | Crippen Calculated Property | |
| logPoct/wat | 3.287 | Crippen Calculated Property | |
| McVol | 196.280 | ml/mol | McGowan Calculated Property |
| Pc | 2295.91 | kPa | Joback Calculated Property |
| Inp | 1663.00 | NIST | |
| Tboil | 624.97 | K | Joback Calculated Property |
| Tc | 829.86 | K | Joback Calculated Property |
| Tfus | 448.06 | K | Joback Calculated Property |
| Vc | 0.750 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [472.16; 548.88] | J/mol×K | [624.97; 829.86] | 
|
| Cp,gas | 472.16 | J/mol×K | 624.97 | Joback Calculated Property |
| Cp,gas | 486.76 | J/mol×K | 659.12 | Joback Calculated Property |
| Cp,gas | 500.61 | J/mol×K | 693.27 | Joback Calculated Property |
| Cp,gas | 513.73 | J/mol×K | 727.42 | Joback Calculated Property |
| Cp,gas | 526.14 | J/mol×K | 761.57 | Joback Calculated Property |
| Cp,gas | 537.84 | J/mol×K | 795.71 | Joback Calculated Property |
| Cp,gas | 548.88 | J/mol×K | 829.86 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 6-Bromohexanoic acid, hex-4-yn-3-yl ester.
Sources
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