- InChI
- InChI=1S/C4H3BrS/c5-4-1-2-6-3-4/h1-3H
- InChI Key
- XCMISAPCWHTVNG-UHFFFAOYSA-N
- Formula
- C4H3BrS
- SMILES
- Brc1ccsc1
- Molecular Weight1
- 163.04
- CAS
- 872-31-1
- Other Names
-
- 3-Bromothiophene
- 3-Thienyl bromide
- «beta»-Bromothiophene
- «beta»-Bromothiophene
- ΔvapH : Enthalpy of vaporization at a given temperature (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).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| IE | [8.81; 9.02] | eV |
|
| IE | 8.87 | eV | NIST |
| IE | 8.81 ± 0.01 | eV | NIST |
| IE | 8.81 | eV | NIST |
| IE | 9.02 ± 0.05 | eV | NIST |
| IE | 8.90 ± 0.05 | eV | NIST |
| IE | 8.97 | eV | NIST |
| log10WS | -2.39 | Crippen Calculated Property | |
| logPoct/wat | 2.511 | Crippen Calculated Property | |
| McVol | 81.610 | ml/mol | McGowan Calculated Property |
| Inp | [983.00; 983.00] |
|
|
| Inp | 983.00 | NIST | |
| Inp | 983.00 | NIST | |
| Tboil | [423.20; 432.70] | K |
|
| Tboil | 423.20 | K | NIST |
| Tboil | 432.70 | K | NIST |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 28.90 | kJ/mol | 353.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [280.82; 472.88] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.29748e+01 | |||
| Coefficient B | -3.71689e+03 | |||
| Coefficient C | 1.21420e+01 | |||
| Temperature range, min. | 280.82 | |||
| Temperature range, max. | 472.88 | |||
| Pvap | 1.33 | kPa | 280.82 | Calculated Property |
| Pvap | 3.15 | kPa | 302.16 | Calculated Property |
| Pvap | 6.69 | kPa | 323.50 | Calculated Property |
| Pvap | 12.97 | kPa | 344.84 | Calculated Property |
| Pvap | 23.34 | kPa | 366.18 | Calculated Property |
| Pvap | 39.44 | kPa | 387.52 | Calculated Property |
| Pvap | 63.19 | kPa | 408.86 | Calculated Property |
| Pvap | 96.74 | kPa | 430.20 | Calculated Property |
| Pvap | 142.42 | kPa | 451.54 | Calculated Property |
| Pvap | 202.64 | kPa | 472.88 | Calculated Property |
Similar Compounds
Find more compounds similar to Thiophene, 3-bromo-.
Sources
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