- InChI
- InChI=1S/C8H7NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,1H3
- InChI Key
- XDJAAZYHCCRJOK-UHFFFAOYSA-N
- Formula
- C8H7NO
- SMILES
- COc1ccc(C#N)cc1
- Molecular Weight1
- 133.15
- CAS
- 874-90-8
- Other Names
-
- p-Anisonitrile
- p-Anisylnitrile
- p-Cyanoanisole
- p-Methoxybenzonitrile
- p-Methoxyphenyl cyanide
- 4-Cyanoanisole
- 4-Methoxybenzonitrile
- Anisonitrile
- 4-Methoxybenzonitril
- NSC 3777
- NSC 71539
- 1-Cyano-4-methoxybenzene
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | 147.44 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 49.27 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 12.82 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 49.23 | kJ/mol | Joback Calculated Property |
| IE | [8.60; 9.08] | eV |
|
| IE | 8.60 | eV | NIST |
| IE | 8.74 | eV | NIST |
| IE | 9.08 ± 0.05 | eV | NIST |
| IE | 9.00 ± 0.10 | eV | NIST |
| IE | 8.92 | eV | NIST |
| log10WS | -1.94 | Crippen Calculated Property | |
| logPoct/wat | 1.567 | Crippen Calculated Property | |
| McVol | 107.070 | ml/mol | McGowan Calculated Property |
| Pc | 3411.87 | kPa | Joback Calculated Property |
| Inp | [1218.70; 1221.90] |
|
|
| Inp | 1218.70 | NIST | |
| Inp | 1221.90 | NIST | |
| I | [2088.50; 2089.90] |
|
|
| I | 2088.50 | NIST | |
| I | 2089.90 | NIST | |
| Tboil | 529.70 | K | NIST |
| Tc | 768.55 | K | Joback Calculated Property |
| Tfus | 332.65 ± 0.60 | K | NIST |
| Vc | 0.419 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [222.12; 273.21] | J/mol×K | [538.60; 768.55] |
|
| Cp,gas | 222.12 | J/mol×K | 538.60 | Joback Calculated Property |
| Cp,gas | 232.03 | J/mol×K | 576.93 | Joback Calculated Property |
| Cp,gas | 241.36 | J/mol×K | 615.25 | Joback Calculated Property |
| Cp,gas | 250.14 | J/mol×K | 653.58 | Joback Calculated Property |
| Cp,gas | 258.37 | J/mol×K | 691.90 | Joback Calculated Property |
| Cp,gas | 266.06 | J/mol×K | 730.23 | Joback Calculated Property |
| Cp,gas | 273.21 | J/mol×K | 768.55 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 529.70 | K | 102.00 | NIST |
Similar Compounds
Find more compounds similar to Benzonitrile, 4-methoxy-.
Sources
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