Chemical Properties of Diethylmalonic acid, 4-cyanophenyl heptyl ester

InChI

InChI=1S/C21H29NO4/c1-4-7-8-9-10-15-25-19(23)21(5-2,6-3)20(24)26-18-13-11-17(16-22)12-14-18/h11-14H,4-10,15H2,1-3H3

InChI Key

BJMXZXIEHGBEIP-UHFFFAOYSA-N

Formula

C21H29NO4

SMILES

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

Molecular Weight¹

359.46

• 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	0.9357		Relay (1.0) Calculated Property
ΔfG°	-103.10	kJ/mol	Joback Calculated Property
ΔfH°gas	-675.67	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	43.46	kJ/mol	Joback Calculated Property
ΔvapH°	108.52	kJ/mol	Relay (1.0) Calculated Property
IE	9.03	eV	Relay (1.0) Calculated Property
log10WS	-5.58		Relay (1.0) Calculated Property
logPoct/wat	4.784		Crippen Calculated Property
McVol	299.250	ml/mol	McGowan Calculated Property
Pc	1246.85	kPa	Joback Calculated Property
Inp	[2510.00; 2510.00]
Inp	2510.00		NIST
Inp	2510.00		NIST
Tboil	658.31	K	Relay (1.0) Calculated Property
Tc	890.73	K	Relay (1.0) Calculated Property
Tfus	329.53	K	Relay (1.0) Calculated Property
Vc	1.074	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[960.89; 1023.64]	J/mol×K	[962.97; 1184.47]
Cp,gas	960.89	J/mol×K	962.97	Joback Calculated Property
Cp,gas	974.12	J/mol×K	999.89	Joback Calculated Property
Cp,gas	986.17	J/mol×K	1036.80	Joback Calculated Property
Cp,gas	997.09	J/mol×K	1073.72	Joback Calculated Property
Cp,gas	1006.94	J/mol×K	1110.63	Joback Calculated Property
Cp,gas	1015.77	J/mol×K	1147.55	Joback Calculated Property
Cp,gas	1023.64	J/mol×K	1184.47	Joback Calculated Property

Similar Compounds

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

Sources

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

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