- InChI
- InChI=1S/C13H11NO2/c15-13(12-7-4-8-14-9-12)16-10-11-5-2-1-3-6-11/h1-9H,10H2
- InChI Key
- KVYGGMBOZFWZBQ-UHFFFAOYSA-N
- Formula
- C13H11NO2
- SMILES
- O=C(OCc1ccccc1)c1cccnc1
- Molecular Weight1
- 213.24
- Other Names
-
- Benzyl nicotinate
- Benzyl pyridine-3-carboxylate
- Estru benzylowego kwasu nikotynowego
- Niacin benzyl ester
- Nicotinic acid, phenylmethyl ester
- Pycaril
- Pykaryl
- Pyridine-3-carboxylic acid benzyl ester
- Rubriment
- ω : Acentric Factor.
- 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.5801 | Relay (1.0) Calculated Property | |
| ΔfH°gas | -88.72 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 83.46 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.09 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.80 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.439 | Crippen Calculated Property | |
| McVol | 163.930 | ml/mol | McGowan Calculated Property |
| Pc | 3019.43 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [1770.00; 1770.00] |
|
|
| Inp | 1770.00 | NIST | |
| Inp | 1770.00 | NIST | |
| Tboil | 590.74 | K | Relay (1.0) Calculated Property |
| Tc | 869.32 | K | Relay (1.0) Calculated Property |
| Tfus | 295.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Similar Compounds
Find more compounds similar to 3-Pyridinecarboxylic acid, phenylmethyl ester.
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- 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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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
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