- InChI
- InChI=1S/C18H21BrO2/c1-5-6-14(4)17(12-7-13(2)3)21-18(20)15-8-10-16(19)11-9-15/h8-11,14,17H,2,5-6H2,1,3-4H3
- InChI Key
- LFICOWFBJZFKIS-UHFFFAOYSA-N
- Formula
- C18H21BrO2
- SMILES
-
C=C(C)C#CC(OC(=O)c1ccc(Br)cc1)
C(C)CCC - Molecular Weight1
- 349.26
- 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 | 0.6102 | Relay (... Calculated Property | |
| ΔfG° | 261.07 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -119.55 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 37.59 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 95.69 | kJ/mol | Relay (... Calculated Property |
| IE | 8.76 | eV | Relay (... Calculated Property |
| log10WS | -5.94 | Relay (... Calculated Property | |
| logPoct/wat | 4.990 | Crippen Calculated Property | |
| McVol | 252.760 | ml/mol | McGowan Calculated Property |
| Pc | 1903.58 | kPa | Joback Calculated Property |
| Inp | 2101.00 | NIST | |
| Tboil | 618.05 | K | Relay (... Calculated Property |
| Tc | 821.70 | K | Relay (... Calculated Property |
| Tfus | 318.76 | K | Relay (... Calculated Property |
| Vc | 0.854 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [681.94; 760.67] | J/mol×K | [790.03; 1024.16] | 
|
| Cp,gas | 681.94 | J/mol×K | 790.03 | Joback Calculated Property |
| Cp,gas | 697.71 | J/mol×K | 829.05 | Joback Calculated Property |
| Cp,gas | 712.35 | J/mol×K | 868.07 | Joback Calculated Property |
| Cp,gas | 725.90 | J/mol×K | 907.09 | Joback Calculated Property |
| Cp,gas | 738.43 | J/mol×K | 946.12 | Joback Calculated Property |
| Cp,gas | 750.00 | J/mol×K | 985.14 | Joback Calculated Property |
| Cp,gas | 760.67 | J/mol×K | 1024.16 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Bromobenzoic acid, 2,6-dimethylnon-1-en-3-yn-5-yl ester.
Sources
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