- InChI
- InChI=1S/C14H23BrO2/c1-4-5-8-13(11-12(2)3)17-14(16)9-6-7-10-15/h12-13H,4,6-7,9-11H2,1-3H3
- InChI Key
- YQUNASOLAFZHPP-UHFFFAOYSA-N
- Formula
- C14H23BrO2
- SMILES
- CCC#CC(CC(C)C)OC(=O)CCCCBr
- Molecular Weight1
- 303.24
- 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 | 0.6468 | Relay (1.0) Calculated Property | |
| ΔfG° | 45.32 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -382.34 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 36.16 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 77.96 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.34 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.46 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.923 | Crippen Calculated Property | |
| McVol | 224.460 | ml/mol | McGowan Calculated Property |
| Pc | 1938.95 | kPa | Joback Calculated Property |
| Inp | [1785.80; 1785.80] |
|
|
| Inp | 1785.80 | NIST | |
| Inp | 1785.80 | NIST | |
| Tboil | 545.02 | K | Relay (1.0) Calculated Property |
| Tc | 740.44 | K | Relay (1.0) Calculated Property |
| Tfus | 253.82 | K | Relay (1.0) Calculated Property |
| Vc | 0.777 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [575.90; 659.65] | J/mol×K | [670.29; 873.27] |
|
| Cp,gas | 575.90 | J/mol×K | 670.29 | Joback Calculated Property |
| Cp,gas | 591.92 | J/mol×K | 704.12 | Joback Calculated Property |
| Cp,gas | 607.08 | J/mol×K | 737.95 | Joback Calculated Property |
| Cp,gas | 621.42 | J/mol×K | 771.78 | Joback Calculated Property |
| Cp,gas | 634.94 | J/mol×K | 805.61 | Joback Calculated Property |
| Cp,gas | 647.67 | J/mol×K | 839.44 | Joback Calculated Property |
| Cp,gas | 659.65 | J/mol×K | 873.27 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 5-Bromovaleric acid, 2-methyloct-5-yn-4-yl ester.
Sources
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