Chemical Properties of 3-METHOXYBENZONITRILE

InChI

InChI=1S/C8H7NO/c1-10-8-4-2-3-7(5-8)6-9/h2-5H,1H3

InChI Key

KLXSUMLEPNAZFK-UHFFFAOYSA-N

Formula

C8H7NO

SMILES

COc1cccc(C#N)c1

Molecular Weight¹

133.15

Other Names

• Benzonitrile, 3-methoxy-
• Benzonitrile, m-methoxy-
• m-Anisonitrile
• m-Cyanoanisole
• m-Methoxybenzonitrile
• m-Methoxybenzontrile

• 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).
• Δ_vapH° : Enthalpy of vaporization 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_boilr : Boiling point at reduced pressure (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	0.4578		Relay (1.0) Calculated Property
ΔfG°	147.44	kJ/mol	Joback Calculated Property
ΔfH°gas	80.66	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	12.82	kJ/mol	Joback Calculated Property
ΔvapH°	66.12	kJ/mol	Relay (1.0) Calculated Property
IE	[9.05; 9.10]	eV
IE	9.05 ± 0.04	eV	NIST
IE	9.10 ± 0.10	eV	NIST
log10WS	-2.03		Relay (1.0) Calculated Property
logPoct/wat	1.567		Crippen Calculated Property
McVol	107.070	ml/mol	McGowan Calculated Property
Pc	3411.87	kPa	Joback Calculated Property
Tboil	518.13	K	Relay (1.0) Calculated Property
Tc	740.33	K	Relay (1.0) Calculated Property
Tfus	296.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value

Cheméo can also estimate Critical Volume for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[137.27; 305.47]	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			1.85100e+01
Coefficient B			4.97020e-01
Coefficient C			-2.33560e-04
Coefficient D			2.35000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	137.27	J/mol×K	273.00	Calculated Property
Cp,gas	166.15	J/mol×K	353.78	Calculated Property
Cp,gas	192.32	J/mol×K	434.56	Calculated Property
Cp,gas	215.83	J/mol×K	515.33	Calculated Property
Cp,gas	236.77	J/mol×K	596.11	Calculated Property
Cp,gas	255.21	J/mol×K	676.89	Calculated Property
Cp,gas	271.23	J/mol×K	757.67	Calculated Property
Cp,gas	284.89	J/mol×K	838.44	Calculated Property
Cp,gas	296.28	J/mol×K	919.22	Calculated Property
Cp,gas	305.47	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 3-METHOXYBENZONITRILE.

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

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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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