Chemical Properties of Fumaric acid, 4-cyanophenyl cyclohexylmethyl ester

InChI

InChI=1S/C18H19NO4/c19-12-14-6-8-16(9-7-14)23-18(21)11-10-17(20)22-13-15-4-2-1-3-5-15/h6-11,15H,1-5,13H2/b11-10+

InChI Key

PSFQKRQWOREWNQ-ZHACJKMWSA-N

Formula

C18H19NO4

SMILES

N#Cc1ccc(OC(=O)C=CC(=O)OCC2CCCCC2)cc1

Molecular Weight¹

313.35

• 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.
• T_boil : Normal Boiling Point Temperature (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	0.7914		Relay (1.0) Calculated Property
ΔfG°	-26.53	kJ/mol	Joback Calculated Property
ΔfH°gas	-522.05	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	35.14	kJ/mol	Joback Calculated Property
ΔvapH°	105.03	kJ/mol	Relay (1.0) Calculated Property
IE	9.39	eV	Relay (1.0) Calculated Property
log10WS	-5.21		Relay (1.0) Calculated Property
logPoct/wat	3.143		Crippen Calculated Property
McVol	241.820	ml/mol	McGowan Calculated Property
Pc	1880.53	kPa	Joback Calculated Property
Inp	[2602.00; 2602.00]
Inp	2602.00		NIST
Inp	2602.00		NIST
Tboil	676.86	K	Relay (1.0) Calculated Property
Tc	916.48	K	Relay (1.0) Calculated Property
Tfus	348.82	K	Relay (1.0) Calculated Property
Vc	0.840	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[749.17; 804.51]	J/mol×K	[921.27; 1162.07]
Cp,gas	749.17	J/mol×K	921.27	Joback Calculated Property
Cp,gas	761.68	J/mol×K	961.40	Joback Calculated Property
Cp,gas	772.81	J/mol×K	1001.54	Joback Calculated Property
Cp,gas	782.61	J/mol×K	1041.67	Joback Calculated Property
Cp,gas	791.13	J/mol×K	1081.81	Joback Calculated Property
Cp,gas	798.41	J/mol×K	1121.94	Joback Calculated Property
Cp,gas	804.51	J/mol×K	1162.07	Joback Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, 4-cyanophenyl cyclohexylmethyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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