- InChI
- InChI=1S/C13H10ClNO2/c14-12-3-1-10(2-4-12)9-17-13(16)11-5-7-15-8-6-11/h1-8H,9H2
- InChI Key
- KFNLUWVOHPCBPL-UHFFFAOYSA-N
- Formula
- C13H10ClNO2
- SMILES
- O=C(OCc1ccc(Cl)cc1)c1ccncc1
- Molecular Weight1
- 247.68
- 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 | 0.6049 | Relay (1.0) Calculated Property | |
| ΔfG° | -6.78 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -142.18 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 91.94 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.34 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.52 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.092 | Crippen Calculated Property | |
| McVol | 176.170 | ml/mol | McGowan Calculated Property |
| Pc | 2855.73 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [1945.00; 1945.00] |
|
|
| Inp | 1945.00 | NIST | |
| Inp | 1945.00 | NIST | |
| Tboil | 613.32 | K | Relay (1.0) Calculated Property |
| Tc | 883.65 | K | Relay (1.0) Calculated Property |
| Tfus | 349.21 | K | Relay (1.0) Calculated Property |
| Vc | 0.640 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Isonicotinic acid, (4-chlorophenyl)methyl 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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