- InChI
- InChI=1S/C17H19BrO4/c1-3-6-14(4-2)21-16(19)7-5-8-17(20)22-15-11-9-13(18)10-12-15/h9-12,14H,4-5,7-8H2,1-2H3
- InChI Key
- XDBCSDVGZSIQAW-UHFFFAOYSA-N
- Formula
- C17H19BrO4
- SMILES
-
CC#CC(CC)OC(=O)CCCC(=O)Oc1ccc(
Br)cc1 - Molecular Weight1
- 367.23
- 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° | -58.12 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -365.40 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 43.90 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 82.89 | kJ/mol | Joback Calculated Property |
| log10WS | -5.48 | Crippen Calculated Property | |
| logPoct/wat | 3.870 | Crippen Calculated Property | |
| McVol | 250.410 | ml/mol | McGowan Calculated Property |
| Pc | 2056.76 | kPa | Joback Calculated Property |
| Inp | [2441.00; 2441.00] |
|
|
| Inp | 2441.00 | NIST | |
| Inp | 2441.00 | NIST | |
| Tboil | 847.32 | K | Joback Calculated Property |
| Tc | 1077.29 | K | Joback Calculated Property |
| Tfus | 615.51 | K | Joback Calculated Property |
| Vc | 0.946 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [692.19; 755.22] | J/mol×K | [847.32; 1077.29] |
|
| Cp,gas | 692.19 | J/mol×K | 847.32 | Joback Calculated Property |
| Cp,gas | 705.44 | J/mol×K | 885.65 | Joback Calculated Property |
| Cp,gas | 717.55 | J/mol×K | 923.98 | Joback Calculated Property |
| Cp,gas | 728.56 | J/mol×K | 962.30 | Joback Calculated Property |
| Cp,gas | 738.49 | J/mol×K | 1000.63 | Joback Calculated Property |
| Cp,gas | 747.37 | J/mol×K | 1038.96 | Joback Calculated Property |
| Cp,gas | 755.22 | J/mol×K | 1077.29 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Glutaric acid, hex-4-yn-3-yl 4-bromophenyl ester.
Sources
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