Chemical Properties of Benzoic acid, 4-cyano-, methyl ester (CAS 1129-35-7)

InChI

InChI=1S/C9H7NO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5H,1H3

InChI Key

KKZMIDYKRKGJHG-UHFFFAOYSA-N

Formula

C9H7NO2

SMILES

COC(=O)c1ccc(C#N)cc1

Molecular Weight¹

161.16

CAS

1129-35-7

Other Names

• 4-(methoxycarbonyl)benzonitrile
• 4-Cyanobenzoic acid methyl ester
• Benzoic acid, p-cyano-, methyl ester
• methyl 4-cyanobenzoate
• methyl p-cyanobenzoate
• methyl para-cyanobenzoate
• p-Cyanobenzoic acid methyl ester

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• EA : Electron affinity (eV).
• 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.5353		Relay (1.0) Calculated Property
PAff	816.60	kJ/mol	NIST
BasG	785.60	kJ/mol	NIST
EA	[0.85; 0.98]	eV
EA	0.98 ± 0.09	eV	NIST
EA	0.85 ± 0.09	eV	NIST
ΔfH°gas	-128.38	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	21.80	kJ/mol	Vapor Pressures of Four Methyl Esters of Substituted Benzoic Acids. The Intermolecular Hydrogen Bond OH...O
ΔvapH°	79.95	kJ/mol	Relay (1.0) Calculated Property
IE	9.72	eV	NIST
log10WS	-2.51		Relay (1.0) Calculated Property
logPoct/wat	1.345		Crippen Calculated Property
McVol	122.730	ml/mol	McGowan Calculated Property
Pc	3135.00	kPa	Joback Calculated Property
Tboil	545.34	K	Relay (1.0) Calculated Property
Tc	762.27	K	Relay (1.0) Calculated Property
Tfus	394.43	K	Relay (1.0) Calculated Property
Vc	0.448	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[274.66; 324.87]	J/mol×K	[597.48; 828.52]
Cp,gas	274.66	J/mol×K	597.48	Joback Calculated Property
Cp,gas	284.78	J/mol×K	635.99	Joback Calculated Property
Cp,gas	294.18	J/mol×K	674.49	Joback Calculated Property
Cp,gas	302.88	J/mol×K	713.00	Joback Calculated Property
Cp,gas	310.89	J/mol×K	751.51	Joback Calculated Property
Cp,gas	318.21	J/mol×K	790.01	Joback Calculated Property
Cp,gas	324.87	J/mol×K	828.52	Joback Calculated Property

Pressure Dependent Properties

Similar Compounds

Find more compounds similar to Benzoic acid, 4-cyano-, methyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Vapor Pressures of Four Methyl Esters of Substituted Benzoic Acids. The Intermolecular Hydrogen Bond OH...O
• Joback Method
• McGowan Method
• NIST Webbook

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