- InChI
- InChI=1S/C9H9NO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6H2,1H3
- InChI Key
- PACGLQCRGWFBJH-UHFFFAOYSA-N
- Formula
- C9H9NO
- SMILES
- COc1ccc(CC#N)cc1
- Molecular Weight1
- 147.17
- CAS
- 104-47-2
- Other Names
-
- Acetonitrile, (p-methoxyphenyl)-
- p-Methoxybenzeneacetonitrile
- p-Methoxybenzyl cyanide
- p-Methoxyphenylacetonitrile
- 4-Methoxyphenylacetonitrile
- 4-Methoxyphenylacetic acid nitrile
- p-Anisylacetonitrile
- Anisylacetonitrile
- NSC 96
- 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).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- 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° | 155.86 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 28.63 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 15.41 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 51.45 | kJ/mol | Joback Calculated Property |
| IE | 8.77 ± 0.05 | eV | NIST |
| log10WS | -2.26 | Crippen Calculated Property | |
| logPoct/wat | 1.761 | Crippen Calculated Property | |
| McVol | 121.160 | ml/mol | McGowan Calculated Property |
| Pc | 3059.17 | kPa | Joback Calculated Property |
| Inp | [1336.00; 1370.00] |
|
|
| Inp | 1370.00 | NIST | |
| Inp | 1336.00 | NIST | |
| I | 2305.00 | NIST | |
| Tboil | 559.70 | K | NIST |
| Tc | 787.14 | K | Joback Calculated Property |
| Tfus | 317.35 | K | Joback Calculated Property |
| Vc | 0.475 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [265.49; 322.45] | J/mol×K | [561.48; 787.14] |
|
| Cp,gas | 265.49 | J/mol×K | 561.48 | Joback Calculated Property |
| Cp,gas | 276.53 | J/mol×K | 599.09 | Joback Calculated Property |
| Cp,gas | 286.94 | J/mol×K | 636.70 | Joback Calculated Property |
| Cp,gas | 296.73 | J/mol×K | 674.31 | Joback Calculated Property |
| Cp,gas | 305.90 | J/mol×K | 711.92 | Joback Calculated Property |
| Cp,gas | 314.47 | J/mol×K | 749.53 | Joback Calculated Property |
| Cp,gas | 322.45 | J/mol×K | 787.14 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzeneacetonitrile, 4-methoxy-.
Sources
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