- InChI
- InChI=1S/C8H5Br/c1-2-7-3-5-8(9)6-4-7/h1,3-6H
- InChI Key
- LTLVZQZDXQWLHU-UHFFFAOYSA-N
- Formula
- C8H5Br
- SMILES
- C#Cc1ccc(Br)cc1
- Molecular Weight1
- 181.03
- CAS
- 766-96-1
- 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 |
|---|---|---|---|
| ΔfG° | 356.65 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 334.84 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 18.39 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 42.63 | kJ/mol | Joback Calculated Property |
| IE | 8.62 | eV | NIST |
| log10WS | -3.33 | Crippen Calculated Property | |
| logPoct/wat | 2.430 | Crippen Calculated Property | |
| McVol | 108.720 | ml/mol | McGowan Calculated Property |
| Pc | 4736.62 | kPa | Joback Calculated Property |
| Tboil | 470.38 | K | Joback Calculated Property |
| Tc | 718.89 | K | Joback Calculated Property |
| Tfus | 325.63 | K | Joback Calculated Property |
| Vc | 0.400 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [182.23; 229.58] | J/mol×K | [470.38; 718.89] | 
|
| Cp,gas | 182.23 | J/mol×K | 470.38 | Joback Calculated Property |
| Cp,gas | 191.92 | J/mol×K | 511.80 | Joback Calculated Property |
| Cp,gas | 200.81 | J/mol×K | 553.22 | Joback Calculated Property |
| Cp,gas | 208.97 | J/mol×K | 594.63 | Joback Calculated Property |
| Cp,gas | 216.44 | J/mol×K | 636.05 | Joback Calculated Property |
| Cp,gas | 223.29 | J/mol×K | 677.47 | Joback Calculated Property |
| Cp,gas | 229.58 | J/mol×K | 718.89 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 362.20 | K | 2.10 | NIST |
Similar Compounds
Find more compounds similar to Benzene, 1-bromo-4-ethynyl-.
Sources
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