- InChI
- InChI=1S/C18H18ClNO4/c1-2-3-11-23-17(21)15-5-4-6-16(20-15)18(22)24-12-13-7-9-14(19)10-8-13/h4-10H,2-3,11-12H2,1H3
- InChI Key
- OAHUOSQBJNRNGD-UHFFFAOYSA-N
- Formula
- C18H18ClNO4
- SMILES
-
CCCCOC(=O)c1cccc(C(=O)OCc2ccc(
Cl)cc2)n1 - Molecular Weight1
- 347.79
- 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 | 0.8797 | Relay (1.0) Calculated Property | |
| ΔfG° | -196.89 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -559.22 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 103.09 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.54 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.09 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.049 | Crippen Calculated Property | |
| McVol | 254.060 | ml/mol | McGowan Calculated Property |
| Pc | 1762.71 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | 2694.00 | NIST | |
| Tboil | 673.54 | K | Relay (1.0) Calculated Property |
| Tc | 911.22 | K | Relay (1.0) Calculated Property |
| Tfus | 306.33 | K | Relay (1.0) Calculated Property |
| Vc | 0.934 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 2,6-Pyridinedicarboxylic acid, butyl 4-chlorobenzyl 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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