- InChI
- InChI=1S/C18H21BrO5/c1-4-7-14(5-2)23-17(20)8-6-9-18(21)24-15-11-10-13(19)12-16(15)22-3/h10-12,14H,5-6,8-9H2,1-3H3
- InChI Key
- LLHRVXGEBHWNKA-UHFFFAOYSA-N
- Formula
- C18H21BrO5
- SMILES
-
CC#CC(CC)OC(=O)CCCC(=O)Oc1ccc(
Br)cc1OC - Molecular Weight1
- 397.26
- 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° | -164.33 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -529.73 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 47.28 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 88.18 | kJ/mol | Joback Calculated Property |
| log10WS | -5.60 | Crippen Calculated Property | |
| logPoct/wat | 3.878 | Crippen Calculated Property | |
| McVol | 270.370 | ml/mol | McGowan Calculated Property |
| Pc | 1837.26 | kPa | Joback Calculated Property |
| Inp | [2589.00; 2589.00] |
|
|
| Inp | 2589.00 | NIST | |
| Inp | 2589.00 | NIST | |
| Tboil | 897.60 | K | Joback Calculated Property |
| Tc | 1124.76 | K | Joback Calculated Property |
| Tfus | 661.53 | K | Joback Calculated Property |
| Vc | 1.020 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [773.96; 831.26] | J/mol×K | [897.60; 1124.76] |
|
| Cp,gas | 773.96 | J/mol×K | 897.60 | Joback Calculated Property |
| Cp,gas | 786.65 | J/mol×K | 935.46 | Joback Calculated Property |
| Cp,gas | 798.08 | J/mol×K | 973.32 | Joback Calculated Property |
| Cp,gas | 808.26 | J/mol×K | 1011.18 | Joback Calculated Property |
| Cp,gas | 817.17 | J/mol×K | 1049.04 | Joback Calculated Property |
| Cp,gas | 824.84 | J/mol×K | 1086.90 | Joback Calculated Property |
| Cp,gas | 831.26 | J/mol×K | 1124.76 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Glutaric acid, hex-4-yn-3-yl 4-bromo-2-methoxyphenyl ester.
Sources
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