Chemical Properties of Diethylmalonic acid, di(4-cyanophenyl) ester

InChI

InChI=1S/C21H18N2O4/c1-3-21(4-2,19(24)26-17-9-5-15(13-22)6-10-17)20(25)27-18-11-7-16(14-23)8-12-18/h5-12H,3-4H2,1-2H3

InChI Key

BDBABQHKCDQJKI-UHFFFAOYSA-N

Formula

C21H18N2O4

SMILES

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

Molecular Weight¹

362.38

• 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°	132.86	kJ/mol	Joback Calculated Property
ΔfH°gas	-195.24	kJ/mol	Joback Calculated Property
ΔfusH°	38.62	kJ/mol	Joback Calculated Property
ΔvapH°	106.19	kJ/mol	Joback Calculated Property
log10WS	-5.47		Crippen Calculated Property
logPoct/wat	3.747		Crippen Calculated Property
McVol	276.870	ml/mol	McGowan Calculated Property
Pc	1548.78	kPa	Joback Calculated Property
Inp	[2958.00; 2958.00]
Inp	2958.00		NIST
Inp	2958.00		NIST
Tboil	1096.71	K	Joback Calculated Property
Tc	1352.81	K	Joback Calculated Property
Tfus	681.03	K	Joback Calculated Property
Vc	1.085	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[850.30; 878.91]	J/mol×K	[1096.71; 1352.81]
Cp,gas	850.30	J/mol×K	1096.71	Joback Calculated Property
Cp,gas	857.64	J/mol×K	1139.39	Joback Calculated Property
Cp,gas	863.84	J/mol×K	1182.08	Joback Calculated Property
Cp,gas	868.99	J/mol×K	1224.76	Joback Calculated Property
Cp,gas	873.16	J/mol×K	1267.44	Joback Calculated Property
Cp,gas	876.44	J/mol×K	1310.13	Joback Calculated Property
Cp,gas	878.91	J/mol×K	1352.81	Joback Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, di(4-cyanophenyl) ester.

Sources

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

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