- InChI
- InChI=1S/C6H5BrS/c7-5-1-3-6(8)4-2-5/h1-4,8H
- InChI Key
- FTBCOQFMQSTCQQ-UHFFFAOYSA-N
- Formula
- C6H5BrS
- SMILES
- Sc1ccc(Br)cc1
- Molecular Weight1
- 189.07
- CAS
- 106-53-6
- Other Names
-
- Benzenethiol, p-bromo-
- p-Bromobenzenethiol
- p-Bromophenyl thiol
- p-Bromothiophenol
- 4-Bromobenzenethiol
- 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 | 0.3328 | Relay (1.0) Calculated Property | |
| ΔfG° | 146.13 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 123.16 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 14.28 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 61.61 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.22 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.16 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.738 | Crippen Calculated Property | |
| McVol | 105.490 | ml/mol | McGowan Calculated Property |
| Pc | 5527.84 | kPa | Joback Calculated Property |
| Tboil | [512.00; 512.20] | K |
|
| Tboil | 512.20 | K | NIST |
| Tboil | 512.00 | K | NIST |
| Tc | 744.20 | K | Relay (1.0) Calculated Property |
| Tfus | 348.00 | K | NIST |
| Vc | 0.343 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [112.83; 241.75] | 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 | 9.10000e-01 | |||
| Coefficient B | 5.00900e-01 | |||
| Coefficient C | -3.60560e-04 | |||
| Coefficient D | 1.00500e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 112.83 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 137.44 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 158.74 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 177.04 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 192.67 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 205.93 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 217.15 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 226.65 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 234.75 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 241.75 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzenethiol, 4-bromo-.
Sources
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