- InChI
- InChI=1S/C17H19BrO2/c1-12(2)8-9-16(10-13(3)4)20-17(19)14-6-5-7-15(18)11-14/h5-7,11,13,16H,1,10H2,2-4H3
- InChI Key
- GPBCBMUFVGTTNL-UHFFFAOYSA-N
- Formula
- C17H19BrO2
- SMILES
-
C=C(C)C#CC(CC(C)C)OC(=O)c1cccc
(Br)c1 - Molecular Weight1
- 335.24
- 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° | 252.65 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -10.24 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 35.00 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 72.75 | kJ/mol | Joback Calculated Property |
| log10WS | -6.16 | Crippen Calculated Property | |
| logPoct/wat | 4.600 | Crippen Calculated Property | |
| McVol | 238.670 | ml/mol | McGowan Calculated Property |
| Pc | 2073.65 | kPa | Joback Calculated Property |
| Inp | 2005.00 | NIST | |
| Tboil | 767.15 | K | Joback Calculated Property |
| Tc | 1005.46 | K | Joback Calculated Property |
| Tfus | 512.63 | K | Joback Calculated Property |
| Vc | 0.897 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [626.81; 703.95] | J/mol×K | [767.15; 1005.46] | 
|
| Cp,gas | 626.81 | J/mol×K | 767.15 | Joback Calculated Property |
| Cp,gas | 642.31 | J/mol×K | 806.87 | Joback Calculated Property |
| Cp,gas | 656.68 | J/mol×K | 846.59 | Joback Calculated Property |
| Cp,gas | 669.97 | J/mol×K | 886.31 | Joback Calculated Property |
| Cp,gas | 682.24 | J/mol×K | 926.02 | Joback Calculated Property |
| Cp,gas | 693.54 | J/mol×K | 965.74 | Joback Calculated Property |
| Cp,gas | 703.95 | J/mol×K | 1005.46 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Bromobenzoic acid, 2,7-dimethyloct-7-en-5-yn-4-yl ester.
Sources
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