Chemical Properties of Diethylmalonic acid, 4-cyanophenyl propyl ester

InChI

InChI=1S/C17H21NO4/c1-4-11-21-15(19)17(5-2,6-3)16(20)22-14-9-7-13(12-18)8-10-14/h7-10H,4-6,11H2,1-3H3

InChI Key

AGIOQGNTKFJTNV-UHFFFAOYSA-N

Formula

C17H21NO4

SMILES

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

Molecular Weight¹

303.35

• 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).
• 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
ΔfG°	-136.78	kJ/mol	Joback Calculated Property
ΔfH°gas	-502.62	kJ/mol	Joback Calculated Property
ΔfusH°	33.10	kJ/mol	Joback Calculated Property
ΔvapH°	83.87	kJ/mol	Joback Calculated Property
log10WS	-4.11		Crippen Calculated Property
logPoct/wat	3.223		Crippen Calculated Property
McVol	242.890	ml/mol	McGowan Calculated Property
Pc	1668.70	kPa	Joback Calculated Property
Inp	[2136.00; 2136.00]
Inp	2136.00		NIST
Inp	2136.00		NIST
Tboil	871.45	K	Joback Calculated Property
Tc	1092.10	K	Joback Calculated Property
Tfus	532.02	K	Joback Calculated Property
Vc	0.943	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[728.90; 788.29]	J/mol×K	[871.45; 1092.10]
Cp,gas	728.90	J/mol×K	871.45	Joback Calculated Property
Cp,gas	741.33	J/mol×K	908.23	Joback Calculated Property
Cp,gas	752.70	J/mol×K	945.00	Joback Calculated Property
Cp,gas	763.04	J/mol×K	981.78	Joback Calculated Property
Cp,gas	772.39	J/mol×K	1018.55	Joback Calculated Property
Cp,gas	780.80	J/mol×K	1055.33	Joback Calculated Property
Cp,gas	788.29	J/mol×K	1092.10	Joback Calculated Property

Similar Compounds

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

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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