- 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
-
- 4-(CH3SO2)-C6H4-CN
- 4-(Methylsulfonyl)benzonitrile
- Benzonitrile, p-(methylsulfonyl)-
- p-Methanesulfonylbenzonitrile
- 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).
- 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° | 98.44 | 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 | 847.81 | K | Relay (1.0) Calculated Property |
| Tfus | 443.26 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Volume for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [167.88; 356.20] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | 2.62500e+01 | |||
| Coefficient B | 5.93810e-01 | |||
| Coefficient C | -2.78960e-04 | |||
| Coefficient D | 1.51000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 167.88 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 202.08 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 232.85 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 260.24 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 284.30 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 305.06 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 322.59 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 336.92 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 348.11 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 356.20 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzonitrile, 4-(methylsulfonyl)-.
Sources
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