- InChI
- InChI=1S/C9H11NO2S/c1-2-6-13-8-7(9(11)12)4-3-5-10-8/h3-5H,2,6H2,1H3,(H,11,12)
- InChI Key
- CSMDLVRDBYKTAH-UHFFFAOYSA-N
- Formula
- C9H11NO2S
- SMILES
- CCCSc1ncccc1C(=O)O
- Molecular Weight1
- 197.25
- CAS
- 175135-22-5
- 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).
- 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 | 0.7227 | Relay (1.0) Calculated Property | |
| ΔfG° | -123.30 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -293.39 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 91.36 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.51 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.75 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.282 | Crippen Calculated Property | |
| McVol | 147.680 | ml/mol | McGowan Calculated Property |
| Pc | 3120.34 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 583.79 | K | Relay (1.0) Calculated Property |
| Tc | 827.24 | K | Relay (1.0) Calculated Property |
| Tfus | 394.51 | K | Relay (1.0) Calculated Property |
| Vc | 0.512 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 2-(n-Propylthio)nicotinic acid.
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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