- InChI
- InChI=1S/C17H18BrFO4/c1-3-6-13(4-2)22-16(20)7-5-8-17(21)23-15-10-9-12(19)11-14(15)18/h9-11,13H,4-5,7-8H2,1-2H3
- InChI Key
- DXLZEELVIOBDIJ-UHFFFAOYSA-N
- Formula
- C17H18BrFO4
- SMILES
-
CC#CC(CC)OC(=O)CCCC(=O)Oc1ccc(
F)cc1Br - Molecular Weight1
- 385.23
- 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° | -262.56 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -572.98 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 46.59 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 82.73 | kJ/mol | Joback Calculated Property |
| log10WS | -5.82 | Crippen Calculated Property | |
| logPoct/wat | 4.009 | Crippen Calculated Property | |
| McVol | 252.180 | ml/mol | McGowan Calculated Property |
| Pc | 1949.23 | kPa | Joback Calculated Property |
| Inp | [2314.00; 2314.00] |
|
|
| Inp | 2314.00 | NIST | |
| Inp | 2314.00 | NIST | |
| Tboil | 851.57 | K | Joback Calculated Property |
| Tc | 1074.92 | K | Joback Calculated Property |
| Tfus | 628.62 | K | Joback Calculated Property |
| Vc | 0.964 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [698.29; 758.42] | J/mol×K | [851.57; 1074.92] |
|
| Cp,gas | 698.29 | J/mol×K | 851.57 | Joback Calculated Property |
| Cp,gas | 710.92 | J/mol×K | 888.79 | Joback Calculated Property |
| Cp,gas | 722.48 | J/mol×K | 926.02 | Joback Calculated Property |
| Cp,gas | 732.99 | J/mol×K | 963.24 | Joback Calculated Property |
| Cp,gas | 742.48 | J/mol×K | 1000.47 | Joback Calculated Property |
| Cp,gas | 750.95 | J/mol×K | 1037.69 | Joback Calculated Property |
| Cp,gas | 758.42 | J/mol×K | 1074.92 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Glutaric acid, hex-4-yn-3-yl 2-bromo-4-fluorophenyl ester.
Sources
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