- 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
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | 146.13 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 122.70 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 14.28 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 45.06 | kJ/mol | Joback Calculated Property |
| log10WS | -3.15 | Crippen 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 | 761.63 | K | Joback Calculated Property |
| Tfus | 348.00 | K | NIST |
| Vc | 0.380 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [173.21; 217.66] | J/mol×K | [497.36; 761.63] |
|
| Cp,gas | 173.21 | J/mol×K | 497.36 | Joback Calculated Property |
| Cp,gas | 182.36 | J/mol×K | 541.40 | Joback Calculated Property |
| Cp,gas | 190.75 | J/mol×K | 585.45 | Joback Calculated Property |
| Cp,gas | 198.42 | J/mol×K | 629.49 | Joback Calculated Property |
| Cp,gas | 205.42 | J/mol×K | 673.54 | Joback Calculated Property |
| Cp,gas | 211.82 | J/mol×K | 717.58 | Joback Calculated Property |
| Cp,gas | 217.66 | J/mol×K | 761.63 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzenethiol, 4-bromo-.
Sources
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