- InChI
- InChI=1S/C6H4BrI/c7-5-1-3-6(8)4-2-5/h1-4H
- InChI Key
- UCCUXODGPMAHRL-UHFFFAOYSA-N
- Formula
- C6H4BrI
- SMILES
- Brc1ccc(I)cc1
- Molecular Weight1
- 282.91
- Other Names
-
- 4-Bromoiodobenzene
- Benzene, 1-bromo-4-iodo-
- p-Bromoiodobenzene
- p-Bromophenyl iodide
- p-Iodobromobenzene
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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).
- ΔfusH : Enthalpy of fusion at a given temperature (kJ/mol).
- ΔsubH° : Enthalpy of sublimation 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).
- ΔfusS : Entropy of fusion at a given temperature (J/mol×K).
- 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 | 0.3116 | Relay (1.0) Calculated Property | |
| ΔfG° | 174.86 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 193.66 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 14.64 | kJ/mol | Joback Calculated Property |
| ΔsubH° | [78.50; 78.53] | kJ/mol |
|
| ΔsubH° | 78.53 ± 0.16 | kJ/mol | NIST |
| ΔsubH° | 78.50 ± 0.40 | kJ/mol | NIST |
| ΔvapH° | 58.14 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.52 | eV | NIST |
| log10WS | [-4.56; -4.56] |
|
|
| log10WS | -4.56 | Aq. Solubility Prediction | |
| log10WS | -4.56 | Estimated Solubility | |
| logPoct/wat | 3.054 | Crippen Calculated Property | |
| McVol | 114.960 | ml/mol | McGowan Calculated Property |
| Pc | 4883.38 | kPa | Joback Calculated Property |
| Tboil | 519.79 | K | Relay (1.0) Calculated Property |
| Tc | 763.35 | K | Relay (1.0) Calculated Property |
| Tfus | [363.25; 364.48] | K |
|
| Tfus | 364.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 364.48 | K | Aq. Solubility Prediction |
| Tfus | 363.25 ± 0.50 | K | NIST |
| Vc | 0.391 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔfusH | [19.13; 19.61] | kJ/mol | [363.25; 363.50] |
|
| ΔfusH | 19.61 | kJ/mol | 363.25 | NIST |
| ΔfusH | 19.13 | kJ/mol | 363.30 | NIST |
| ΔfusH | 19.38 | kJ/mol | 363.50 | NIST |
| ΔfusS | 54.00 | J/mol×K | 363.25 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | [394.20; 525.20] | K | [1.90; 101.00] |
|
| Tboilr | 394.20 | K | 1.90 | NIST |
| Tboilr | 525.20 | K | 101.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [109.12; 225.55] | 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 | -2.29000e+00 | |||
| Coefficient B | 5.12600e-01 | |||
| Coefficient C | -4.19560e-04 | |||
| Coefficient D | 1.34800e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 109.12 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 132.51 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 152.30 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 168.90 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 182.74 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 194.26 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 203.87 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 212.00 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 219.09 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 225.55 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0012461; 0.0002906] | Pa×s | [363.96; 563.24] |
Joback Predicted correlation
|
| Equation | Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K | |||
| Coefficient A | -1.08029e+01 | |||
| Coefficient B | 1.49776e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Comment | Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc. | |||
| Temperature range, min. | 363.96 | |||
| Temperature range, max. | 563.24 | |||
| η | 0.0012461 | Pa×s | 363.96 | Calculated Property |
| η | 0.0009842 | Pa×s | 386.10 | Calculated Property |
| η | 0.0007974 | Pa×s | 408.24 | Calculated Property |
| η | 0.0006603 | Pa×s | 430.39 | Calculated Property |
| η | 0.0005569 | Pa×s | 452.53 | Calculated Property |
| η | 0.0004772 | Pa×s | 474.67 | Calculated Property |
| η | 0.0004146 | Pa×s | 496.81 | Calculated Property |
| η | 0.0003646 | Pa×s | 518.96 | Calculated Property |
| η | 0.0003240 | Pa×s | 541.10 | Calculated Property |
| η | 0.0002906 | Pa×s | 563.24 | Calculated Property |
Similar Compounds
Find more compounds similar to 1-BROMO-4-IODOBENZENE.
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- Cheméo Relay (1.0)
- Crippen Method
- Joback Method
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
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