Chemical Properties of Diethylmalonic acid, 4-cyanophenyl ethyl ester

InChI

InChI=1S/C16H19NO4/c1-4-16(5-2,14(18)20-6-3)15(19)21-13-9-7-12(11-17)8-10-13/h7-10H,4-6H2,1-3H3

InChI Key

SVAGHCHZBVMBNK-UHFFFAOYSA-N

Formula

C16H19NO4

SMILES

CCOC(=O)C(CC)(CC)C(=O)Oc1ccc(C#N)cc1

Molecular Weight¹

289.33

• 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	0.7288		Relay (1.0) Calculated Property
ΔfG°	-145.20	kJ/mol	Joback Calculated Property
ΔfH°gas	-573.43	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	30.51	kJ/mol	Joback Calculated Property
ΔvapH°	95.56	kJ/mol	Relay (1.0) Calculated Property
IE	9.10	eV	Relay (1.0) Calculated Property
log10WS	-3.82		Relay (1.0) Calculated Property
logPoct/wat	2.833		Crippen Calculated Property
McVol	228.800	ml/mol	McGowan Calculated Property
Pc	1807.70	kPa	Joback Calculated Property
Inp	[2054.00; 2054.00]
Inp	2054.00		NIST
Inp	2054.00		NIST
Tboil	619.82	K	Relay (1.0) Calculated Property
Tc	844.03	K	Relay (1.0) Calculated Property
Tfus	347.07	K	Relay (1.0) Calculated Property
Vc	0.804	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[672.81; 731.02]	J/mol×K	[848.57; 1070.88]
Cp,gas	672.81	J/mol×K	848.57	Joback Calculated Property
Cp,gas	685.00	J/mol×K	885.62	Joback Calculated Property
Cp,gas	696.14	J/mol×K	922.67	Joback Calculated Property
Cp,gas	706.28	J/mol×K	959.72	Joback Calculated Property
Cp,gas	715.45	J/mol×K	996.77	Joback Calculated Property
Cp,gas	723.68	J/mol×K	1033.82	Joback Calculated Property
Cp,gas	731.02	J/mol×K	1070.88	Joback Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, 4-cyanophenyl ethyl ester.

Sources

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

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