- InChI
- InChI=1S/C8H7NO2S/c1-12(10,11)8-4-2-7(6-9)3-5-8/h2-5H,1H3
- InChI Key
- FARXIDYHJAANGP-UHFFFAOYSA-N
- Formula
- C8H7NO2S
- SMILES
- CS(=O)(=O)c1ccc(C#N)cc1
- Molecular Weight1
- 181.21
- CAS
- 22821-76-7
- Other Names
-
- Benzonitrile, p-(methylsulfonyl)-
- 4-(Methylsulfonyl)benzonitrile
- p-Methanesulfonylbenzonitrile
- 4-(CH3SO2)-C6H4-CN
- ω : Acentric Factor.
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- 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 | 0.5322 | Relay (1.0) Calculated Property | |
| PAff | 798.70 | kJ/mol | NIST |
| BasG | 768.00 | kJ/mol | NIST |
| ΔfG° | -216.10 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -123.25 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 23.01 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 97.60 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.04 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.35 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.962 | Crippen Calculated Property | |
| McVol | 129.290 | ml/mol | McGowan Calculated Property |
| Pc | 4216.56 | kPa | Joback Calculated Property |
| Tboil | 608.60 | K | Relay (1.0) Calculated Property |
| Tc | 844.14 | K | Relay (1.0) Calculated Property |
| Tfus | 451.66 | K | Relay (1.0) Calculated Property |
| Vc | 0.455 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [275.12; 328.20] | J/mol×K | [563.96; 787.24] | 
|
| Cp,gas | 275.12 | J/mol×K | 563.96 | Joback Calculated Property |
| Cp,gas | 285.69 | J/mol×K | 601.17 | Joback Calculated Property |
| Cp,gas | 295.57 | J/mol×K | 638.39 | Joback Calculated Property |
| Cp,gas | 304.76 | J/mol×K | 675.60 | Joback Calculated Property |
| Cp,gas | 313.25 | J/mol×K | 712.81 | Joback Calculated Property |
| Cp,gas | 321.07 | J/mol×K | 750.02 | Joback Calculated Property |
| Cp,gas | 328.20 | J/mol×K | 787.24 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzonitrile, 4-(methylsulfonyl)-.
Sources
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