- 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
-
- 3-Cyanobenzoic acid
- Benzoic acid, m-cyano-
- m-Carboxybenzonitrile
- m-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° | -91.47 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -147.69 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 21.78 | kJ/mol | Joback Calculated Property |
| ΔsubH° | 116.60 ± 0.90 | kJ/mol | NIST |
| ΔvapH° | 91.77 | 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 | 3877.12 | kPa | Joback Calculated Property |
| Tboil | 567.27 | K | Relay (1.0) Calculated Property |
| Tc | 839.99 | K | Relay (1.0) Calculated Property |
| Tfus | 496.00 | K | Standard molar enthalpies of formation of 2-, 3- and 4-cyanobenzoic acids |
| Vc | 0.394 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [135.49; 297.75] | 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 | -2.39000e+00 | |||
| Coefficient B | 6.11000e-01 | |||
| Coefficient C | -4.17160e-04 | |||
| Coefficient D | 1.06300e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 135.49 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 166.26 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 193.07 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 216.24 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 236.11 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 253.02 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 267.30 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 279.30 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 289.33 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 297.75 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 3-cyano-.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Standard molar enthalpies of formation of 2-, 3- and 4-cyanobenzoic acids
- Joback Method
- McGowan Method
- NIST Webbook
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