- InChI
- InChI=1S/C16H25BrO2/c1-5-8-14(4)15(11-10-13(2)3)19-16(18)9-6-7-12-17/h14-15H,2,5-9,12H2,1,3-4H3
- InChI Key
- NSQUUHNKUHSLAD-UHFFFAOYSA-N
- Formula
- C16H25BrO2
- SMILES
-
C=C(C)C#CC(OC(=O)CCCCBr)C(C)CC
C - Molecular Weight1
- 329.27
- ω : Acentric Factor.
- 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).
- IE : Ionization energy (eV).
- 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 |
|---|---|---|---|
| ω | 0.6823 | Relay (... Calculated Property | |
| ΔfG° | 141.45 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -305.75 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 38.75 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 84.45 | kJ/mol | Relay (... Calculated Property |
| IE | 8.97 | eV | Relay (... Calculated Property |
| log10WS | -4.79 | Relay (... Calculated Property | |
| logPoct/wat | 4.479 | Crippen Calculated Property | |
| McVol | 248.340 | ml/mol | McGowan Calculated Property |
| Pc | 1713.19 | kPa | Joback Calculated Property |
| Inp | [1914.00; 1914.00] |
|
|
| Inp | 1914.00 | NIST | |
| Inp | 1914.00 | NIST | |
| Tboil | 568.33 | K | Relay (... Calculated Property |
| Tc | 757.78 | K | Relay (... Calculated Property |
| Tfus | 265.21 | K | Relay (... Calculated Property |
| Vc | 0.851 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [659.89; 745.76] | J/mol×K | [712.61; 916.84] |
|
| Cp,gas | 659.89 | J/mol×K | 712.61 | Joback Calculated Property |
| Cp,gas | 676.40 | J/mol×K | 746.65 | Joback Calculated Property |
| Cp,gas | 691.98 | J/mol×K | 780.69 | Joback Calculated Property |
| Cp,gas | 706.68 | J/mol×K | 814.73 | Joback Calculated Property |
| Cp,gas | 720.51 | J/mol×K | 848.76 | Joback Calculated Property |
| Cp,gas | 733.53 | J/mol×K | 882.80 | Joback Calculated Property |
| Cp,gas | 745.76 | J/mol×K | 916.84 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 5-Bromovaleric acid, 2,6-dimethylnon-1-en-3-yn-5-yl ester.
Sources
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