Chemical Properties of Diethylmalonic acid, 4-cyanophenyl pentyl ester

InChI

InChI=1S/C19H25NO4/c1-4-7-8-13-23-17(21)19(5-2,6-3)18(22)24-16-11-9-15(14-20)10-12-16/h9-12H,4-8,13H2,1-3H3

InChI Key

FLMWXYZUQMQDFN-UHFFFAOYSA-N

Formula

C19H25NO4

SMILES

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

Molecular Weight¹

331.41

• 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	0.8561		Relay (1.0) Calculated Property
ΔfG°	-119.94	kJ/mol	Joback Calculated Property
ΔfH°gas	-633.52	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	38.28	kJ/mol	Joback Calculated Property
ΔvapH°	101.90	kJ/mol	Relay (1.0) Calculated Property
IE	9.07	eV	Relay (1.0) Calculated Property
log10WS	-4.88		Relay (1.0) Calculated Property
logPoct/wat	4.003		Crippen Calculated Property
McVol	271.070	ml/mol	McGowan Calculated Property
Pc	1434.80	kPa	Joback Calculated Property
Inp	[2316.00; 2316.00]
Inp	2316.00		NIST
Inp	2316.00		NIST
Tboil	642.48	K	Relay (1.0) Calculated Property
Tc	874.24	K	Relay (1.0) Calculated Property
Tfus	328.80	K	Relay (1.0) Calculated Property
Vc	0.965	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[843.49; 904.75]	J/mol×K	[917.21; 1136.70]
Cp,gas	843.49	J/mol×K	917.21	Joback Calculated Property
Cp,gas	856.34	J/mol×K	953.79	Joback Calculated Property
Cp,gas	868.07	J/mol×K	990.37	Joback Calculated Property
Cp,gas	878.73	J/mol×K	1026.95	Joback Calculated Property
Cp,gas	888.37	J/mol×K	1063.54	Joback Calculated Property
Cp,gas	897.02	J/mol×K	1100.12	Joback Calculated Property
Cp,gas	904.75	J/mol×K	1136.70	Joback Calculated Property

Similar Compounds

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

Sources

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

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