- InChI
- InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-25-22(24)21-17-16-18-23-20-21/h16-18,20H,2-15,19H2,1H3
- InChI Key
- SIYPIMGFUQHRFF-UHFFFAOYSA-N
- Formula
- C22H37NO2
- SMILES
- CCCCCCCCCCCCCCCCOC(=O)c1cccnc1
- Molecular Weight1
- 347.53
- CAS
- 66170-39-6
- Other Names
-
- Nicotinic acid, hexadecyl ester
- hexadecyl nicotinate
- 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 | 1.0571 | Relay (1.0) Calculated Property | |
| ΔfG° | 9.38 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -549.22 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 114.37 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.61 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.91 | Relay (1.0) Calculated Property | |
| logPoct/wat | 6.720 | Crippen Calculated Property | |
| McVol | 314.500 | ml/mol | McGowan Calculated Property |
| Pc | 1169.89 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [2641.00; 2641.00] |
|
|
| Inp | 2641.00 | NIST | |
| Inp | 2641.00 | NIST | |
| Tboil | 646.00 | K | Relay (1.0) Calculated Property |
| Tc | 864.86 | K | Relay (1.0) Calculated Property |
| Tfus | 315.85 | K | Relay (1.0) Calculated Property |
| Vc | 1.205 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 3-Pyridinecarboxylic acid, hexadecyl 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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