- InChI
- InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H/i/hD
- InChI Key
- RMVRSNDYEFQCLF-DYCDLGHISA-N
- Formula
- C6H5DS
- SMILES
- Sc1ccccc1
- Molecular Weight1
- 111.18
- CAS
- 15570-03-3
- 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 | 0.2764 | Relay (1.0) Calculated Property | |
| ΔfG° | 141.44 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 121.19 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 9.38 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 50.07 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.50 ± 0.10 | eV | NIST |
| log10WS | -2.24 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.975 | Crippen Calculated Property | |
| McVol | 87.990 | ml/mol | McGowan Calculated Property |
| Pc | 5109.34 | kPa | Joback Calculated Property |
| Tboil | 445.29 | K | Relay (1.0) Calculated Property |
| Tc | 682.86 | K | Relay (1.0) Calculated Property |
| Tfus | 255.00 | K | Relay (1.0) Calculated Property |
| Vc | 0.286 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [96.29; 235.72] | 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 | -2.15800e+01 | |||
| Coefficient B | 5.22200e-01 | |||
| Coefficient C | -3.56200e-04 | |||
| Coefficient D | 9.13000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 96.29 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 122.62 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 145.57 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 165.43 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 182.47 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 197.00 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 209.30 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 219.66 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 228.37 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 235.72 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
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Sources
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