- InChI
- InChI=1S/C12H9NO2S/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-9H
- InChI Key
- RJCBYBQJVXVVKB-UHFFFAOYSA-N
- Formula
- C12H9NO2S
- SMILES
-
O=[N+]([O-])c1ccc(Sc2ccccc2)cc
1 - Molecular Weight1
- 231.27
- CAS
- 952-97-6
- Other Names
-
- Sulfide, p-nitrophenyl phenyl
- p-Nitrodiphenyl sulfide
- p-Nitrophenyl phenyl sulfide
- Phenyl p-nitrophenylsulfide
- 4-Nitrodiphenyl sulfide
- 4-Nitrophenyl phenyl sulfide
- 4-(Phenylthio)nitrobenzene
- 1-Nitro-4-(phenylsulfanyl)benzene
- 1-Nitro-4-(phenylthio)benzene
- NSC 87341
- 4-nitrophenyl phenyl sulphide
- 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).
- 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 | 0.4980 | Relay (1.0) Calculated Property | |
| ΔfG° | 334.02 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 185.47 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 30.02 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 96.09 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.55 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.84 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.746 | Crippen Calculated Property | |
| McVol | 166.190 | ml/mol | McGowan Calculated Property |
| Pc | 3484.76 | kPa | Joback Calculated Property |
| Tboil | 642.07 | K | Relay (1.0) Calculated Property |
| Tc | 895.71 | K | Relay (1.0) Calculated Property |
| Tfus | 373.78 | K | Relay (1.0) Calculated Property |
| Vc | 0.566 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [420.11; 477.23] | J/mol×K | [752.92; 1044.88] | 
|
| Cp,gas | 420.11 | J/mol×K | 752.92 | Joback Calculated Property |
| Cp,gas | 432.86 | J/mol×K | 801.58 | Joback Calculated Property |
| Cp,gas | 444.18 | J/mol×K | 850.24 | Joback Calculated Property |
| Cp,gas | 454.18 | J/mol×K | 898.90 | Joback Calculated Property |
| Cp,gas | 462.95 | J/mol×K | 947.56 | Joback Calculated Property |
| Cp,gas | 470.60 | J/mol×K | 996.22 | Joback Calculated Property |
| Cp,gas | 477.23 | J/mol×K | 1044.88 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 561.40 | K | 13.30 | NIST |
Similar Compounds
Find more compounds similar to Benzene, 1-nitro-4-(phenylthio)-.
Sources
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