- InChI
- InChI=1S/C4H3BrS/c5-4-2-1-3-6-4/h1-3H
- InChI Key
- TUCRZHGAIRVWTI-UHFFFAOYSA-N
- Formula
- C4H3BrS
- SMILES
- Brc1cccs1
- Molecular Weight1
- 163.04
- CAS
- 1003-09-4
- Other Names
-
- 2-Bromothiophene
- 2-Thienyl bromide
- Thienyl bromide
- Cp,liquid : Liquid phase heat capacity (J/mol×K).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH : Enthalpy of fusion at a given temperature (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- ΔvapH : Enthalpy of vaporization at a given temperature (kJ/mol).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- S°liquid : Liquid phase molar entropy at standard conditions (J/mol×K).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Ttriple : Triple Point Temperature (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 |
|---|---|---|---|
| ΔfH°gas | 145.63 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 46.00 | kJ/mol | Relay (1.0) Calculated Property |
| IE | [8.50; 8.93] | eV |
|
| IE | 8.80 | eV | NIST |
| IE | 8.66 ± 0.01 | eV | NIST |
| IE | 8.66 | eV | NIST |
| IE | 8.93 ± 0.05 | eV | NIST |
| IE | 8.50 | eV | NIST |
| IE | 8.63 ± 0.01 | eV | NIST |
| IE | 8.60 | eV | NIST |
| IE | 8.82 ± 0.05 | eV | NIST |
| logPoct/wat | 2.511 | Crippen Calculated Property | |
| McVol | 81.610 | ml/mol | McGowan Calculated Property |
| Pc | 5133.14 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [962.00; 962.00] |
|
|
| Inp | 962.00 | NIST | |
| Inp | 962.00 | NIST | |
| S°liquid | 219.70 | J/mol×K | NIST |
| Tboil | 423.20 | K | NIST |
| Tc | 669.41 | K | Relay (1.0) Calculated Property |
| Tfus | 203.90 ± 0.20 | K | NIST |
| Ttriple | [204.30; 204.30] | K |
|
| Ttriple | 204.30 ± 0.02 | K | NIST |
| Ttriple | 204.30 ± 0.02 | K | NIST |
| Vc | 0.283 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,liquid | 144.00 | J/mol×K | 298.15 | NIST |
| ΔfusH | 7.90 | kJ/mol | 203.90 | NIST |
| ΔvapH | 27.90 | kJ/mol | 353.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [273.21; 462.84] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.29936e+01 | |||
| Coefficient B | -3.68444e+03 | |||
| Coefficient C | 1.67700e+01 | |||
| Temperature range, min. | 273.21 | |||
| Temperature range, max. | 462.84 | |||
| Pvap | 1.33 | kPa | 273.21 | Calculated Property |
| Pvap | 3.15 | kPa | 294.28 | Calculated Property |
| Pvap | 6.69 | kPa | 315.35 | Calculated Property |
| Pvap | 12.96 | kPa | 336.42 | Calculated Property |
| Pvap | 23.31 | kPa | 357.49 | Calculated Property |
| Pvap | 39.40 | kPa | 378.56 | Calculated Property |
| Pvap | 63.13 | kPa | 399.63 | Calculated Property |
| Pvap | 96.68 | kPa | 420.70 | Calculated Property |
| Pvap | 142.37 | kPa | 441.77 | Calculated Property |
| Pvap | 202.64 | kPa | 462.84 | Calculated Property |
Similar Compounds
Find more compounds similar to Thiophene, 2-bromo-.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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