- InChI
- InChI=1S/C10H11NO2/c1-12-9-4-3-8(5-6-11)7-10(9)13-2/h3-4,7H,5H2,1-2H3
- InChI Key
- ASLSUMISAQDOOB-UHFFFAOYSA-N
- Formula
- C10H11NO2
- SMILES
- COc1ccc(CC#N)cc1OC
- Molecular Weight1
- 177.20
- CAS
- 93-17-4
- Other Names
-
- (3,4-dimethoxyphenyl)acetonitrile
- 3,4-Dimethoxybenzyl cyanide
- Acetonitrile, (3,4-dimethoxyphenyl)-
- Veratryl cyanide
- homoveratronitrile
- 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).
- 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 | 0.6147 | Relay (... Calculated Property | |
| ΔfG° | 49.65 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -91.27 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 24.72 | kJ/mol | Heat Ca... |
| ΔvapH° | 82.11 | kJ/mol | Relay (... Calculated Property |
| IE | 8.43 | eV | Relay (... Calculated Property |
| log10WS | -2.14 | Relay (... Calculated Property | |
| logPoct/wat | 1.770 | Crippen Calculated Property | |
| McVol | 141.120 | ml/mol | McGowan Calculated Property |
| Pc | 2668.02 | kPa | Joback Calculated Property |
| Tboil | 581.97 | K | Relay (... Calculated Property |
| Tc | 782.89 | K | Relay (... Calculated Property |
| Tfus | 338.66 | K | Relay (... Calculated Property |
| Vc | 0.516 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [332.82; 393.50] | J/mol×K | [611.76; 831.48] | 
|
| Cp,gas | 332.82 | J/mol×K | 611.76 | Joback Calculated Property |
| Cp,gas | 344.49 | J/mol×K | 648.38 | Joback Calculated Property |
| Cp,gas | 355.55 | J/mol×K | 685.00 | Joback Calculated Property |
| Cp,gas | 365.99 | J/mol×K | 721.62 | Joback Calculated Property |
| Cp,gas | 375.80 | J/mol×K | 758.24 | Joback Calculated Property |
| Cp,gas | 384.97 | J/mol×K | 794.86 | Joback Calculated Property |
| Cp,gas | 393.50 | J/mol×K | 831.48 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 447.70 | K | 1.30 | NIST |
Similar Compounds
Find more compounds similar to Benzeneacetonitrile, 3,4-dimethoxy-.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Heat Capacities and Thermodynamic Properties of (3,4-Dimethoxyphenyl) Acetonitrile (C10H11NO2)
- Joback Method
- McGowan Method
- NIST Webbook
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