- InChI
- InChI=1S/C21H24ClNO4/c1-4-6-19(14(2)3)27-21(25)18-8-5-7-17(23-18)20(24)26-13-15-9-11-16(22)12-10-15/h5,7-12,14,19H,4,6,13H2,1-3H3
- InChI Key
- RHLNEZMINYVKLL-UHFFFAOYSA-N
- Formula
- C21H24ClNO4
- SMILES
-
CCCC(OC(=O)c1cccc(C(=O)OCc2ccc
(Cl)cc2)n1)C(C)C - Molecular Weight1
- 389.87
- 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 | 0.9030 | Relay (1.0) Calculated Property | |
| ΔfG° | -189.01 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -634.33 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 109.30 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.52 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.58 | Relay (1.0) Calculated Property | |
| logPoct/wat | 5.073 | Crippen Calculated Property | |
| McVol | 296.330 | ml/mol | McGowan Calculated Property |
| Pc | 1345.68 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [2785.00; 2785.00] |
|
|
| Inp | 2785.00 | NIST | |
| Inp | 2785.00 | NIST | |
| Tboil | 688.49 | K | Relay (1.0) Calculated Property |
| Tc | 926.74 | K | Relay (1.0) Calculated Property |
| Tfus | 308.63 | K | Relay (1.0) Calculated Property |
| Vc | 1.061 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 2,6-Pyridinedicarboxylic acid, 4-chlorobenzyl 2-methylhex-3-yl 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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