Chemical Properties of 2,3-Dimethylbenzonitrile (CAS 5724-56-1)

InChI

InChI=1S/C9H9N/c1-7-4-3-5-9(6-10)8(7)2/h3-5H,1-2H3

InChI Key

ZEDPQIJYJCPIRM-UHFFFAOYSA-N

Formula

C9H9N

SMILES

Cc1cccc(C#N)c1C

Molecular Weight¹

131.17

CAS

5724-56-1

Other Names

• Benzonitrile, 2,3-dimethyl-

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.4134		Relay (1.0) Calculated Property
ΔfG°	251.23	kJ/mol	Joback Calculated Property
ΔfH°gas	154.33	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	13.83	kJ/mol	Joback Calculated Property
IE	9.17	eV	Relay (1.0) Calculated Property
log10WS	-2.71		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	508.08	K	Relay (1.0) Calculated Property
Tc	758.17	K	Relay (1.0) Calculated Property
Tfus	[289.60; 297.15]	K
Tfus	297.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	289.60 ± 2.00	K	NIST

Cheméo can also estimate Critical Volume, Enthalpy of vaporization at standard conditions for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

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 2,3-Dimethylbenzonitrile.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
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