- InChI
- InChI=1S/C7H7NO2/c1-10-7(9)6-2-4-8-5-3-6/h2-5H,1H3
- InChI Key
- OLXYLDUSSBULGU-UHFFFAOYSA-N
- Formula
- C7H7NO2
- SMILES
- COC(=O)c1ccncc1
- Molecular Weight1
- 137.14
- CAS
- 2459-09-8
- Other Names
-
- 4-Carbomethoxypyridine
- 4-Methoxycarbonylpyridine
- Pyridine-4-carboxylic acid, methyl ester
- isonicotinic acid, methyl ester
- methyl 4-pyridinecarboxylate
- methyl isonicotinate
- ω : Acentric Factor.
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (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).
- 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.
- I : 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 | 0.4632 | Relay (1.0) Calculated Property | |
| PAff | 926.60 | kJ/mol | NIST |
| BasG | 894.70 | kJ/mol | NIST |
| ΔfH°gas | -213.06 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 14.60 | kJ/mol | Thermodynamic Properties of Three Pyridine Carboxylic Acid Methyl Ester Isomers |
| ΔvapH° | [59.40; 65.40] | kJ/mol |
|
| ΔvapH° | 65.40 ± 1.40 | kJ/mol | NIST |
| ΔvapH° | 59.40 ± 0.10 | kJ/mol | NIST |
| IE | 9.89 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.72 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.868 | Crippen Calculated Property | |
| McVol | 103.150 | ml/mol | McGowan Calculated Property |
| Pc | 3924.55 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | 1125.00 | NIST | |
| I | [1763.00; 1804.00] |
|
|
| I | 1782.00 | NIST | |
| I | 1782.00 | NIST | |
| I | 1763.00 | NIST | |
| I | 1804.00 | NIST | |
| Tboil | 481.20 | K | NIST |
| Tc | 709.88 | K | Relay (1.0) Calculated Property |
| Tfus | 354.56 | K | Relay (1.0) Calculated Property |
| Vc | 0.376 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.
Similar Compounds
Find more compounds similar to 4-Pyridinecarboxylic acid, 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
- Thermodynamic Properties of Three Pyridine Carboxylic Acid Methyl Ester Isomers
- McGowan Method
- NIST Webbook
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