Chemical Properties of Benzonitrile, 4-methoxy- (CAS 874-90-8)

InChI

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

InChI Key

XDJAAZYHCCRJOK-UHFFFAOYSA-N

Formula

C8H7NO

SMILES

COc1ccc(C#N)cc1

Molecular Weight¹

133.15

CAS

874-90-8

Other Names

• p-Anisonitrile
• p-Anisylnitrile
• p-Cyanoanisole
• p-Methoxybenzonitrile
• p-Methoxyphenyl cyanide
• 4-Cyanoanisole
• 4-Methoxybenzonitrile
• Anisonitrile
• 4-Methoxybenzonitril
• NSC 3777
• NSC 71539
• 1-Cyano-4-methoxybenzene

• 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).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• 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	0.4651		Relay (1.0) Calculated Property
ΔfG°	147.44	kJ/mol	Joback Calculated Property
ΔfH°gas	76.20	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	12.82	kJ/mol	Joback Calculated Property
ΔvapH°	66.08	kJ/mol	Relay (1.0) Calculated Property
IE	[8.60; 9.08]	eV
IE	8.60	eV	NIST
IE	8.74	eV	NIST
IE	9.08 ± 0.05	eV	NIST
IE	9.00 ± 0.10	eV	NIST
IE	8.92	eV	NIST
log10WS	-2.13		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
Inp	[1218.70; 1221.90]
Inp	1218.70		NIST
Inp	1221.90		NIST
I	[2088.50; 2089.90]
I	2088.50		NIST
I	2089.90		NIST
Tboil	529.70	K	NIST
Tc	735.73	K	Relay (1.0) Calculated Property
Tfus	332.65 ± 0.60	K	NIST

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 Benzonitrile, 4-methoxy-.

Sources

• 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.
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