Chemical Properties of Diethylmalonic acid, 4-cyanophenyl octyl ester

InChI

InChI=1S/C22H31NO4/c1-4-7-8-9-10-11-16-26-20(24)22(5-2,6-3)21(25)27-19-14-12-18(17-23)13-15-19/h12-15H,4-11,16H2,1-3H3

InChI Key

DSAJTWSPDVTGTD-UHFFFAOYSA-N

Formula

C22H31NO4

SMILES

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

Molecular Weight¹

373.49

• 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	0.9745		Relay (1.0) Calculated Property
ΔfG°	-94.68	kJ/mol	Joback Calculated Property
ΔfH°gas	-696.80	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	46.05	kJ/mol	Joback Calculated Property
ΔvapH°	111.97	kJ/mol	Relay (1.0) Calculated Property
IE	9.01	eV	Relay (1.0) Calculated Property
log10WS	-5.92		Relay (1.0) Calculated Property
logPoct/wat	5.174		Crippen Calculated Property
McVol	313.340	ml/mol	McGowan Calculated Property
Pc	1166.43	kPa	Joback Calculated Property
Inp	[2607.00; 2607.00]
Inp	2607.00		NIST
Inp	2607.00		NIST
Tboil	665.46	K	Relay (1.0) Calculated Property
Tc	898.48	K	Relay (1.0) Calculated Property
Tfus	330.83	K	Relay (1.0) Calculated Property
Vc	1.128	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1020.51; 1083.96]	J/mol×K	[985.85; 1209.67]
Cp,gas	1020.51	J/mol×K	985.85	Joback Calculated Property
Cp,gas	1033.93	J/mol×K	1023.15	Joback Calculated Property
Cp,gas	1046.14	J/mol×K	1060.46	Joback Calculated Property
Cp,gas	1057.19	J/mol×K	1097.76	Joback Calculated Property
Cp,gas	1067.13	J/mol×K	1135.06	Joback Calculated Property
Cp,gas	1076.04	J/mol×K	1172.37	Joback Calculated Property
Cp,gas	1083.96	J/mol×K	1209.67	Joback Calculated Property

Similar Compounds

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

Sources

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

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