- InChI
- InChI=1S/C7H7BrS/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3
- InChI Key
- ALAQDUSTXPEHMH-UHFFFAOYSA-N
- Formula
- C7H7BrS
- SMILES
- CSc1ccccc1Br
- Molecular Weight1
- 203.10
- CAS
- 19614-16-5
- Other Names
-
- o-Bromo(methylthio)benzene
- o-Bromophenyl methyl sulfide
- o-Bromothioanisole
- Sulfide, o-bromophenyl methyl
- 2-Bromothioanisole
- 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).
- Tboilr : Boiling point at reduced pressure (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 | 0.2955 | Relay (1.0) Calculated Property | |
| ΔfG° | 158.28 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 99.30 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 16.95 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 61.54 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.28 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.39 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.171 | Crippen Calculated Property | |
| McVol | 119.580 | ml/mol | McGowan Calculated Property |
| Pc | 4516.42 | kPa | Joback Calculated Property |
| Tboil | 523.29 | K | Relay (1.0) Calculated Property |
| Tc | 736.31 | K | Relay (1.0) Calculated Property |
| Tfus | 248.60 | K | NIST |
| Vc | 0.414 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [214.93; 267.71] | J/mol×K | [526.16; 784.10] | 
|
| Cp,gas | 214.93 | J/mol×K | 526.16 | Joback Calculated Property |
| Cp,gas | 225.61 | J/mol×K | 569.15 | Joback Calculated Property |
| Cp,gas | 235.48 | J/mol×K | 612.14 | Joback Calculated Property |
| Cp,gas | 244.59 | J/mol×K | 655.13 | Joback Calculated Property |
| Cp,gas | 252.98 | J/mol×K | 698.12 | Joback Calculated Property |
| Cp,gas | 260.67 | J/mol×K | 741.11 | Joback Calculated Property |
| Cp,gas | 267.71 | J/mol×K | 784.10 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | [418.70; 529.00] | K | [1.80; 102.00] |
|
| Tboilr | 448.50 ± 3.50 | K | 1.80 | NIST |
| Tboilr | 418.70 | K | 3.60 | NIST |
| Tboilr | 529.00 | K | 102.00 | NIST |
Similar Compounds
Find more compounds similar to Benzene, 1-bromo-2-(methylthio)-.
Sources
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