- InChI
- InChI=1S/C8H5NO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,(H,10,11)
- InChI Key
- GYLKKXHEIIFTJH-UHFFFAOYSA-N
- Formula
- C8H5NO2
- SMILES
- N#Cc1cccc(C(=O)O)c1
- Molecular Weight1
- 147.13
- CAS
- 1877-72-1
- Other Names
-
- Benzoic acid, m-cyano-
- m-Carboxybenzonitrile
- m-Cyanobenzoic acid
- 3-Cyanobenzoic acid
- 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).
- ΔsubH° : Enthalpy of sublimation 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 | 0.6905 | Relay (1.0) Calculated Property | |
| ΔfG° | -13.30 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -147.69 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 17.32 | kJ/mol | Joback Calculated Property |
| ΔsubH° | 116.60 ± 0.90 | kJ/mol | NIST |
| ΔvapH° | 93.60 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.02 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.95 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.256 | Crippen Calculated Property | |
| McVol | 108.640 | ml/mol | McGowan Calculated Property |
| Pc | 4216.56 | kPa | Joback Calculated Property |
| Tboil | 567.27 | K | Relay (1.0) Calculated Property |
| Tc | 839.94 | K | Relay (1.0) Calculated Property |
| Tfus | 465.50 | K | Relay (1.0) Calculated Property |
| Vc | 0.389 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [247.34; 282.34] | J/mol×K | [662.23; 883.54] | 
|
| Cp,gas | 247.34 | J/mol×K | 662.23 | Joback Calculated Property |
| Cp,gas | 254.39 | J/mol×K | 699.12 | Joback Calculated Property |
| Cp,gas | 260.92 | J/mol×K | 736.00 | Joback Calculated Property |
| Cp,gas | 266.96 | J/mol×K | 772.89 | Joback Calculated Property |
| Cp,gas | 272.52 | J/mol×K | 809.77 | Joback Calculated Property |
| Cp,gas | 277.64 | J/mol×K | 846.66 | Joback Calculated Property |
| Cp,gas | 282.34 | J/mol×K | 883.54 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 3-cyano-.
Sources
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