- InChI
- InChI=1S/C9H8BrNO/c1-12-9-3-2-7(4-5-11)6-8(9)10/h2-3,6H,4H2,1H3
- InChI Key
- OBJKHHRZMIIEOK-UHFFFAOYSA-N
- Formula
- C9H8BrNO
- SMILES
- COc1ccc(CC#N)cc1Br
- Molecular Weight1
- 226.07
- CAS
- 772-59-8
- 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).
- 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 | 0.5548 | Relay (... Calculated Property | |
| ΔfG° | 160.55 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 54.00 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 20.31 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 80.71 | kJ/mol | Relay (... Calculated Property |
| IE | 8.59 | eV | Relay (... Calculated Property |
| log10WS | -3.40 | Relay (... Calculated Property | |
| logPoct/wat | 2.524 | Crippen Calculated Property | |
| McVol | 138.660 | ml/mol | McGowan Calculated Property |
| Pc | 3250.43 | kPa | Joback Calculated Property |
| Tboil | 575.93 | K | Relay (... Calculated Property |
| Tc | 801.80 | K | Relay (... Calculated Property |
| Tfus | 332.57 | K | Relay (... Calculated Property |
| Vc | 0.484 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [295.44; 345.07] | J/mol×K | [632.62; 872.07] | 
|
| Cp,gas | 295.44 | J/mol×K | 632.62 | Joback Calculated Property |
| Cp,gas | 305.27 | J/mol×K | 672.53 | Joback Calculated Property |
| Cp,gas | 314.45 | J/mol×K | 712.44 | Joback Calculated Property |
| Cp,gas | 323.00 | J/mol×K | 752.35 | Joback Calculated Property |
| Cp,gas | 330.95 | J/mol×K | 792.26 | Joback Calculated Property |
| Cp,gas | 338.29 | J/mol×K | 832.16 | Joback Calculated Property |
| Cp,gas | 345.07 | J/mol×K | 872.07 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Bromo-4-methoxyphenylacetonitrile.
Sources
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