- InChI
- InChI=1S/C9H11NO2/c1-2-6-12-9(11)8-4-3-5-10-7-8/h3-5,7H,2,6H2,1H3
- InChI Key
- CLAOCVVWIKGTOP-UHFFFAOYSA-N
- Formula
- C9H11NO2
- SMILES
- CCCOC(=O)c1cccnc1
- Molecular Weight1
- 165.19
- CAS
- 7681-15-4
- Other Names
-
- propyl 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 | 0.5453 | Relay (... Calculated Property | |
| ΔfG° | -98.01 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -269.12 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 61.89 | kJ/mol | Relay (... Calculated Property |
| IE | 9.50 | eV | Relay (... Calculated Property |
| log10WS | -1.74 | Relay (... Calculated Property | |
| logPoct/wat | 1.648 | Crippen Calculated Property | |
| McVol | 131.330 | ml/mol | McGowan Calculated Property |
| Pc | 2936.07 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | 1294.00 | NIST | |
| Tboil | 517.24 | K | Relay (... Calculated Property |
| Tc | 728.75 | K | Relay (... Calculated Property |
| Tfus | 281.52 | K | Relay (... Calculated Property |
| Vc | 0.488 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Nicotinic acid, propyl 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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