- InChI
- InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3
- InChI Key
- YNBADRVTZLEFNH-UHFFFAOYSA-N
- Formula
- C7H7NO2
- SMILES
- COC(=O)c1cccnc1
- Molecular Weight1
- 137.14
- CAS
- 93-60-7
- Other Names
-
- 3-(Carbomethoxy)pyridine
- 3-(Methoxycarbonyl)pyridine
- 3-Pyridinecarboxylic acid, methyl ester
- Methyl 3-pyridinecarboxylate
- Methyl ester of pyridine-3-carboxylic acid
- NSC 13126
- Nicometh
- Nicotinic acid, methyl ester
- Nikomet
- m-(Methoxycarbonyl)pyridine
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (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).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| PAff | 925.60 | kJ/mol | NIST |
| BasG | 893.80 | kJ/mol | NIST |
| ΔvapH° | 61.20 ± 0.20 | kJ/mol | NIST |
| IE | [9.25; 9.90] | eV |
|
| IE | 9.25 | eV | NIST |
| IE | 9.90 ± 0.10 | eV | NIST |
| log10WS | [-0.46; -0.46] |
|
|
| log10WS | -0.46 | Aq. Sol... | |
| log10WS | -0.46 | Estimat... | |
| logPoct/wat | 0.868 | Crippen Calculated Property | |
| McVol | 103.150 | ml/mol | McGowan Calculated Property |
| Inp | [1098.00; 1152.20] |
|
|
| Inp | 1137.40 | NIST | |
| Inp | 1139.20 | NIST | |
| Inp | 1140.10 | NIST | |
| Inp | 1145.00 | NIST | |
| Inp | 1100.00 | NIST | |
| Inp | 1141.20 | NIST | |
| Inp | 1152.20 | NIST | |
| Inp | 1136.00 | NIST | |
| Inp | 1136.00 | NIST | |
| Inp | 1136.60 | NIST | |
| Inp | 1098.00 | NIST | |
| Inp | 1149.00 | NIST | |
| Inp | 1137.00 | NIST | |
| Inp | 1116.00 | NIST | |
| Inp | 1100.00 | NIST | |
| Inp | 1137.40 | NIST | |
| I | [1739.00; 1793.00] |
|
|
| I | 1779.00 | NIST | |
| I | 1743.00 | NIST | |
| I | 1739.00 | NIST | |
| I | 1779.00 | NIST | |
| I | 1793.00 | NIST | |
| I | 1739.00 | NIST | |
| I | 1779.00 | NIST | |
| Tboil | [477.20; 482.20] | K |
|
| Tboil | 482.20 | K | NIST |
| Tboil | 477.20 | K | NIST |
| Tfus | 315.40 | K | Aq. Sol... |
Similar Compounds
Find more compounds similar to Methyl nicotinate.
Sources
- Crippen Method
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
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