- InChI
- InChI=1S/C20H22BrNO5/c1-3-4-5-11-26-19(23)16-7-6-8-17(22-16)20(24)27-13-14-9-10-15(21)12-18(14)25-2/h6-10,12H,3-5,11,13H2,1-2H3
- InChI Key
- AVHANJNSCZQHOQ-UHFFFAOYSA-N
- Formula
- C20H22BrNO5
- SMILES
-
CCCCCOC(=O)c1cccc(C(=O)OCc2ccc
(Br)cc2OC)n1 - Molecular Weight1
- 436.30
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation 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 | 1.0121 | Relay (... Calculated Property | |
| ΔfG° | -277.50 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -681.79 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 110.29 | kJ/mol | Relay (... Calculated Property |
| IE | 8.08 | eV | Relay (... Calculated Property |
| log10WS | -5.71 | Relay (... Calculated Property | |
| logPoct/wat | 4.557 | Crippen Calculated Property | |
| McVol | 293.370 | ml/mol | McGowan Calculated Property |
| Pc | 1460.77 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | 3060.00 | NIST | |
| Tboil | 705.87 | K | Relay (... Calculated Property |
| Tc | 946.74 | K | Relay (... Calculated Property |
| Tfus | 346.87 | K | Relay (... Calculated Property |
| Vc | 1.063 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to 2,6-Pyridinedicarboxylic acid, 4-bromo-2-methoxybenzyl pentyl ester.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) ⚠️ Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- McGowan Method
- NIST Webbook
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