- InChI
- InChI=1S/C16H19BrO2/c1-4-5-9-15(10-12(2)3)19-16(18)13-7-6-8-14(17)11-13/h6-8,11-12,15H,4,10H2,1-3H3
- InChI Key
- WNXIBONIYPGXFQ-UHFFFAOYSA-N
- Formula
- C16H19BrO2
- SMILES
-
CCC#CC(CC(C)C)OC(=O)c1cccc(Br)
c1 - Molecular Weight1
- 323.23
- 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 | 0.5672 | Relay (... Calculated Property | |
| ΔfG° | 164.94 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -177.96 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 35.00 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 87.10 | kJ/mol | Relay (... Calculated Property |
| IE | 9.07 | eV | Relay (... Calculated Property |
| log10WS | -5.71 | Relay (... Calculated Property | |
| logPoct/wat | 4.434 | Crippen Calculated Property | |
| McVol | 228.880 | ml/mol | McGowan Calculated Property |
| Pc | 2169.38 | kPa | Joback Calculated Property |
| Inp | [1957.00; 1957.00] |
|
|
| Inp | 1957.00 | NIST | |
| Inp | 1957.00 | NIST | |
| Tboil | 591.43 | K | Relay (... Calculated Property |
| Tc | 808.97 | K | Relay (... Calculated Property |
| Tfus | 291.39 | K | Relay (... Calculated Property |
| Vc | 0.781 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [597.87; 675.37] | J/mol×K | [747.71; 982.45] |
|
| Cp,gas | 597.87 | J/mol×K | 747.71 | Joback Calculated Property |
| Cp,gas | 613.43 | J/mol×K | 786.83 | Joback Calculated Property |
| Cp,gas | 627.86 | J/mol×K | 825.96 | Joback Calculated Property |
| Cp,gas | 641.23 | J/mol×K | 865.08 | Joback Calculated Property |
| Cp,gas | 653.57 | J/mol×K | 904.21 | Joback Calculated Property |
| Cp,gas | 664.94 | J/mol×K | 943.33 | Joback Calculated Property |
| Cp,gas | 675.37 | J/mol×K | 982.45 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Bromobenzoic acid, 2-methyloct-5-yn-4-yl ester.
Sources
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