Chemical Properties of Sebacic acid, butyl 2-(3-nitrophenyl)ethyl ester

InChI

InChI=1S/C22H33NO6/c1-2-3-16-28-21(24)13-8-6-4-5-7-9-14-22(25)29-17-15-19-11-10-12-20(18-19)23(26)27/h10-12,18H,2-9,13-17H2,1H3

InChI Key

KWKNKTKMXSPQOD-UHFFFAOYSA-N

Formula

C22H33NO6

SMILES

CCCCOC(=O)CCCCCCCCC(=O)OCCc1cccc([N+](=O)[O-])c1

Molecular Weight¹

407.50

• 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	1.1895		Relay (1.0) Calculated Property
ΔfG°	-195.15	kJ/mol	Joback Calculated Property
ΔfH°gas	-868.08	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	63.32	kJ/mol	Joback Calculated Property
ΔvapH°	125.09	kJ/mol	Relay (1.0) Calculated Property
IE	9.16	eV	Relay (1.0) Calculated Property
log10WS	-5.66		Relay (1.0) Calculated Property
logPoct/wat	5.145		Crippen Calculated Property
McVol	329.380	ml/mol	McGowan Calculated Property
Pc	1180.90	kPa	Joback Calculated Property
Inp	[3084.00; 3084.00]
Inp	3084.00		NIST
Inp	3084.00		NIST
Tboil	679.78	K	Relay (1.0) Calculated Property
Tc	907.67	K	Relay (1.0) Calculated Property
Tfus	294.89	K	Relay (1.0) Calculated Property
Vc	1.217	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1108.40; 1164.06]	J/mol×K	[1038.84; 1271.93]
Cp,gas	1108.40	J/mol×K	1038.84	Joback Calculated Property
Cp,gas	1121.22	J/mol×K	1077.69	Joback Calculated Property
Cp,gas	1132.57	J/mol×K	1116.54	Joback Calculated Property
Cp,gas	1142.47	J/mol×K	1155.39	Joback Calculated Property
Cp,gas	1150.99	J/mol×K	1194.23	Joback Calculated Property
Cp,gas	1158.17	J/mol×K	1233.08	Joback Calculated Property
Cp,gas	1164.06	J/mol×K	1271.93	Joback Calculated Property

Similar Compounds

Find more compounds similar to Sebacic acid, butyl 2-(3-nitrophenyl)ethyl ester.

Sources

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

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