- InChI
- InChI=1S/C10H10BrNO2/c1-13-9-5-7(3-4-12)8(11)6-10(9)14-2/h5-6H,3H2,1-2H3
- InChI Key
- OYPMCZMEPRFUFJ-UHFFFAOYSA-N
- Formula
- C10H10BrNO2
- SMILES
- COc1cc(Br)c(CC#N)cc1OC
- Molecular Weight1
- 256.10
- CAS
- 51655-39-1
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | 54.34 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -120.84 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 23.70 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 63.85 | kJ/mol | Joback Calculated Property |
| log10WS | -3.54 | Crippen Calculated Property | |
| logPoct/wat | 2.532 | Crippen Calculated Property | |
| McVol | 158.620 | ml/mol | McGowan Calculated Property |
| Pc | 2823.32 | kPa | Joback Calculated Property |
| Tboil | 682.90 | K | Joback Calculated Property |
| Tc | 914.90 | K | Joback Calculated Property |
| Tfus | 435.69 | K | Joback Calculated Property |
| Vc | 0.612 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [363.77; 416.85] | J/mol×K | [682.90; 914.90] | 
|
| Cp,gas | 363.77 | J/mol×K | 682.90 | Joback Calculated Property |
| Cp,gas | 374.28 | J/mol×K | 721.57 | Joback Calculated Property |
| Cp,gas | 384.13 | J/mol×K | 760.23 | Joback Calculated Property |
| Cp,gas | 393.33 | J/mol×K | 798.90 | Joback Calculated Property |
| Cp,gas | 401.85 | J/mol×K | 837.57 | Joback Calculated Property |
| Cp,gas | 409.69 | J/mol×K | 876.23 | Joback Calculated Property |
| Cp,gas | 416.85 | J/mol×K | 914.90 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2-Bromo-4,5-dimethoxyphenylacetonitrile.
Sources
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