- InChI
- InChI=1S/C9H9N/c1-7-3-4-9(6-10)5-8(7)2/h3-5H,1-2H3
- InChI Key
- OWISXYQFTOYGRO-UHFFFAOYSA-N
- Formula
- C9H9N
- SMILES
- Cc1ccc(C#N)cc1C
- Molecular Weight1
- 131.18
- Other Names
-
- 1,2-Dimethyl-4-cyanobenzene
- 3,4-Dimethylbenzoic acid nitrile
- 3,4-Dimethylbenzonitrile
- 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).
- 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 | 0.4338 | Relay (1.0) Calculated Property | |
| ΔfG° | 251.23 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 162.19 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 13.83 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 65.32 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.16 ± 0.04 | eV | NIST |
| log10WS | -2.68 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.175 | Crippen Calculated Property | |
| McVol | 115.290 | ml/mol | McGowan Calculated Property |
| Pc | 3065.95 | kPa | Joback Calculated Property |
| Tboil | 505.88 | K | Relay (1.0) Calculated Property |
| Tc | 752.17 | K | Relay (1.0) Calculated Property |
| Tfus | 338.90 ± 1.00 | K | NIST |
| Vc | 0.424 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [145.63; 335.52] | 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 | 6.40000e+00 | |||
| Coefficient B | 5.95740e-01 | |||
| Coefficient C | -3.31920e-04 | |||
| Coefficient D | 6.53000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 145.63 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 178.51 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 207.96 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 234.19 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 257.41 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 277.82 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 295.63 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 311.05 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 324.27 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 335.52 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzonitrile, 3,4-dimethyl-.
Sources
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