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

InChI

InChI=1S/C22H33NO6/c1-18(2)17-29-22(25)13-8-6-4-3-5-7-12-21(24)28-15-14-19-10-9-11-20(16-19)23(26)27/h9-11,16,18H,3-8,12-15,17H2,1-2H3

InChI Key

OQZVSEPQJUXTDA-UHFFFAOYSA-N

Formula

C22H33NO6

SMILES

CC(C)COC(=O)CCCCCCCCC(=O)OCCc1cccc([N+](=O)[O-])c1

Molecular Weight¹

407.50

• 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°	-197.59	kJ/mol	Joback Calculated Property
ΔfH°gas	-777.99	kJ/mol	Joback Calculated Property
ΔfusH°	59.80	kJ/mol	Joback Calculated Property
ΔvapH°	102.02	kJ/mol	Joback Calculated Property
log10WS	-6.27		Crippen Calculated Property
logPoct/wat	5.001		Crippen Calculated Property
McVol	329.380	ml/mol	McGowan Calculated Property
Pc	1187.42	kPa	Joback Calculated Property
Inp	[3048.00; 3048.00]
Inp	3048.00		NIST
Inp	3048.00		NIST
Tboil	1038.40	K	Joback Calculated Property
Tc	1271.66	K	Joback Calculated Property
Tfus	649.57	K	Joback Calculated Property
Vc	1.284	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1108.70; 1163.67]	J/mol×K	[1038.40; 1271.66]
Cp,gas	1108.70	J/mol×K	1038.40	Joback Calculated Property
Cp,gas	1121.45	J/mol×K	1077.28	Joback Calculated Property
Cp,gas	1132.70	J/mol×K	1116.15	Joback Calculated Property
Cp,gas	1142.50	J/mol×K	1155.03	Joback Calculated Property
Cp,gas	1150.89	J/mol×K	1193.90	Joback Calculated Property
Cp,gas	1157.93	J/mol×K	1232.78	Joback Calculated Property
Cp,gas	1163.67	J/mol×K	1271.66	Joback Calculated Property

Similar Compounds

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

Sources

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

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