- InChI
- InChI=1S/C9H11NO2/c1-7(2)12-9(11)8-4-3-5-10-6-8/h3-7H,1-2H3
- InChI Key
- VSRSQDMWBSKNSF-UHFFFAOYSA-N
- Formula
- C9H11NO2
- SMILES
- CC(C)OC(=O)c1cccnc1
- Molecular Weight1
- 165.19
- CAS
- 553-60-6
- Other Names
-
- 3-Pyridinecarboxylic acid, 1-methylethyl ester
- Nicotinic acid, isopropyl ester
- Nipyl
- 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).
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (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 | 0.5039 | Relay (1.0) Calculated Property | |
| ΔfG° | -99.40 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -284.56 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 62.49 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.44 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.53 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.647 | Crippen Calculated Property | |
| McVol | 131.330 | ml/mol | McGowan Calculated Property |
| Pc | 2769.05 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 492.03 | K | Relay (1.0) Calculated Property |
| Tc | 715.83 | K | Relay (1.0) Calculated Property |
| Tfus | 290.08 | K | Relay (1.0) Calculated Property |
| Vc | 0.493 | m3/kmol | Relay (1.0) Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 399.20 | K | 4.00 | NIST |
Similar Compounds
Find more compounds similar to Isopropyl 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
- Crippen Method
- McGowan Method
- NIST Webbook
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