- InChI
- InChI=1S/C8H5NO/c9-5-7-1-3-8(6-10)4-2-7/h1-4,6H
- InChI Key
- WZWIQYMTQZCSKI-UHFFFAOYSA-N
- Formula
- C8H5NO
- SMILES
- N#Cc1ccc(C=O)cc1
- Molecular Weight1
- 131.13
- CAS
- 105-07-7
- Other Names
-
- Terephthalaldehydonitrile
- p-Cyanobenzaldehyde
- p-Formylbenzonitrile
- Benzaldehyde, p-cyano-
- Benzonitrile, p-formyl-
- 4-Cyanobenzaldehyde
- 4-Formylbenzonitrile
- USAF KF-1
- p-Cyanobenzenecarboxaldehyde
- NSC 5091
- ω : Acentric Factor.
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- EA : Electron affinity (eV).
- 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 | 0.4672 | Relay (... Calculated Property | |
| PAff | 796.90 | kJ/mol | NIST |
| BasG | 766.30 | kJ/mol | NIST |
| EA | [1.17; 1.22] | eV |
|
| EA | 1.22 ± 0.09 | eV | NIST |
| EA | 1.17 ± 0.09 | eV | NIST |
| ΔfG° | 152.92 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 105.75 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 13.92 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 71.43 | kJ/mol | Relay (... Calculated Property |
| IE | 10.10 | eV | NIST |
| log10WS | -1.55 | Relay (... Calculated Property | |
| logPoct/wat | 1.371 | Crippen Calculated Property | |
| McVol | 102.770 | ml/mol | McGowan Calculated Property |
| Pc | 3805.69 | kPa | Joback Calculated Property |
| Tboil | 524.01 | K | Relay (... Calculated Property |
| Tc | 783.41 | K | Relay (... Calculated Property |
| Tfus | 357.46 | K | Relay (... Calculated Property |
| Vc | 0.376 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [212.47; 255.23] | J/mol×K | [564.84; 800.60] |
|
| Cp,gas | 212.47 | J/mol×K | 564.84 | Joback Calculated Property |
| Cp,gas | 221.04 | J/mol×K | 604.13 | Joback Calculated Property |
| Cp,gas | 229.00 | J/mol×K | 643.43 | Joback Calculated Property |
| Cp,gas | 236.37 | J/mol×K | 682.72 | Joback Calculated Property |
| Cp,gas | 243.18 | J/mol×K | 722.02 | Joback Calculated Property |
| Cp,gas | 249.46 | J/mol×K | 761.31 | Joback Calculated Property |
| Cp,gas | 255.23 | J/mol×K | 800.60 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 406.20 | K | 1.60 | NIST |
Similar Compounds
Find more compounds similar to Benzonitrile, 4-formyl-.
Sources
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