- InChI
- InChI=1S/C10H13NO2/c1-2-3-7-13-10(12)9-5-4-6-11-8-9/h4-6,8H,2-3,7H2,1H3
- InChI Key
- DQULIMIQTCDUAN-UHFFFAOYSA-N
- Formula
- C10H13NO2
- SMILES
- CCCCOC(=O)c1cccnc1
- Molecular Weight1
- 179.22
- CAS
- 6938-06-3
- Other Names
-
- 3-Pyridinecarboxylic acid, butyl ester
- Ba 2674
- Butyl 3-pyridinecarboxylate
- Nicotinic acid butyl ester
- Nicotinic acid n-butyl ester
- butyl pyridine-3-carboxylate
- n-Butyl 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 | 0.5913 | Relay (... Calculated Property | |
| ΔfG° | -87.32 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -287.49 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 66.20 | kJ/mol | Relay (... Calculated Property |
| IE | 9.48 | eV | Relay (... Calculated Property |
| log10WS | -1.84 | Aq. Sol... | |
| logPoct/wat | 2.038 | Crippen Calculated Property | |
| McVol | 145.420 | ml/mol | McGowan Calculated Property |
| Pc | 2725.11 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | [1384.00; 1384.00] |
|
|
| Inp | 1384.00 | NIST | |
| Inp | 1384.00 | NIST | |
| Tboil | 529.12 | K | Relay (... Calculated Property |
| Tc | 746.11 | K | Relay (... Calculated Property |
| Tfus | 265.99 | K | Relay (... Calculated Property |
| Vc | 0.540 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Butyl nicotinate.
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
- Aqueous Solubility Prediction Method
- McGowan Method
- NIST Webbook
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