- InChI
- InChI=1S/C6H5NO2S/c8-7(9)5-1-3-6(10)4-2-5/h1-4,10H
- InChI Key
- AXBVSRMHOPMXBA-UHFFFAOYSA-N
- Formula
- C6H5NO2S
- SMILES
- O=[N+]([O-])c1ccc(S)cc1
- Molecular Weight1
- 155.17
- CAS
- 1849-36-1
- Other Names
-
- p-Nitrothiophenol
- p-Nitrophenyl mercaptan
- p-Nitrobenzenethiol
- Benzenethiol, p-nitro-
- 4-Nitrobenzenethiol
- 4-Nitrothiophenol
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion 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 | 0.4733 | Relay (1.0) Calculated Property | |
| ΔfG° | 167.36 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 73.12 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 20.35 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 77.27 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.05 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.73 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.884 | Crippen Calculated Property | |
| McVol | 105.410 | ml/mol | McGowan Calculated Property |
| Pc | 5087.49 | kPa | Joback Calculated Property |
| Tboil | 549.75 | K | Relay (1.0) Calculated Property |
| Tc | 801.16 | K | Relay (1.0) Calculated Property |
| Tfus | 373.40 | K | Relay (1.0) Calculated Property |
| Vc | 0.335 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [218.05; 264.75] | J/mol×K | [583.04; 861.59] | 
|
| Cp,gas | 218.05 | J/mol×K | 583.04 | Joback Calculated Property |
| Cp,gas | 227.87 | J/mol×K | 629.46 | Joback Calculated Property |
| Cp,gas | 236.80 | J/mol×K | 675.89 | Joback Calculated Property |
| Cp,gas | 244.91 | J/mol×K | 722.31 | Joback Calculated Property |
| Cp,gas | 252.23 | J/mol×K | 768.74 | Joback Calculated Property |
| Cp,gas | 258.83 | J/mol×K | 815.16 | Joback Calculated Property |
| Cp,gas | 264.75 | J/mol×K | 861.59 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzenethiol, 4-nitro-.
Sources
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