- InChI
- InChI=1S/C14H9NO/c15-10-11-6-8-13(9-7-11)14(16)12-4-2-1-3-5-12/h1-9H
- InChI Key
- YSZWJJANSNFQMM-UHFFFAOYSA-N
- Formula
- C14H9NO
- SMILES
- N#Cc1ccc(C(=O)c2ccccc2)cc1
- Molecular Weight1
- 207.23
- CAS
- 1503-49-7
- Other Names
-
- Benzonitrile, 4-benzoyl-
- 4-Cyano-benzophenon
- 4-benzoylbenzonitrile
- ω : Acentric Factor.
- 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).
- 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 | 0.5673 | Relay (1.0) Calculated Property | |
| EA | 1.26 ± 0.09 | eV | NIST |
| ΔfG° | 286.45 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 185.05 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 22.81 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 101.88 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.70 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.78 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.789 | Crippen Calculated Property | |
| McVol | 163.550 | ml/mol | McGowan Calculated Property |
| Pc | 2838.39 | kPa | Joback Calculated Property |
| Tboil | 627.03 | K | Relay (1.0) Calculated Property |
| Tc | 900.12 | K | Relay (1.0) Calculated Property |
| Tfus | 372.57 | K | Relay (1.0) Calculated Property |
| Vc | 0.596 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [192.81; 467.01] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | -3.89900e+01 | |||
| Coefficient B | 1.02330e+00 | |||
| Coefficient C | -6.83460e-04 | |||
| Coefficient D | 1.66160e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 192.81 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 244.85 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 290.26 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 329.59 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 363.34 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 392.06 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 416.25 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 436.46 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 453.21 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 467.01 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 4-Cyanobenzophenone.
Sources
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