- InChI
- InChI=1S/C9H8BrNO2/c1-13-8-5-6(2-3-11)4-7(10)9(8)12/h4-5,12H,2H2,1H3
- InChI Key
- VMARCRAWRNPBBQ-UHFFFAOYSA-N
- Formula
- C9H8BrNO2
- SMILES
- COc1cc(CC#N)cc(Br)c1O
- Molecular Weight1
- 242.07
- CAS
- 81038-44-0
- 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 | 0.6924 | Relay (1.0) Calculated Property | |
| ΔfG° | 5.93 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -97.93 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 26.09 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 94.16 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.40 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.93 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.229 | Crippen Calculated Property | |
| McVol | 144.530 | ml/mol | McGowan Calculated Property |
| Pc | 3881.95 | kPa | Joback Calculated Property |
| Tboil | 584.11 | K | Relay (1.0) Calculated Property |
| Tc | 854.66 | K | Relay (1.0) Calculated Property |
| Tfus | 372.05 | K | Relay (1.0) Calculated Property |
| Vc | 0.496 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [333.85; 379.08] | J/mol×K | [713.24; 960.32] | 
|
| Cp,gas | 333.85 | J/mol×K | 713.24 | Joback Calculated Property |
| Cp,gas | 342.39 | J/mol×K | 754.42 | Joback Calculated Property |
| Cp,gas | 350.42 | J/mol×K | 795.60 | Joback Calculated Property |
| Cp,gas | 358.03 | J/mol×K | 836.78 | Joback Calculated Property |
| Cp,gas | 365.30 | J/mol×K | 877.96 | Joback Calculated Property |
| Cp,gas | 372.29 | J/mol×K | 919.14 | Joback Calculated Property |
| Cp,gas | 379.08 | J/mol×K | 960.32 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Bromo-4-hydroxy-5-methoxyphenylacetonitrile.
Sources
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