Chemical Properties of Sebacic acid, isobutyl 4-methoxy-3-nitrobenzyl ester

InChI

InChI=1S/C22H33NO7/c1-17(2)15-29-21(24)10-8-6-4-5-7-9-11-22(25)30-16-18-12-13-20(28-3)19(14-18)23(26)27/h12-14,17H,4-11,15-16H2,1-3H3

InChI Key

NSIKRCRRGOIMTR-UHFFFAOYSA-N

Formula

C22H33NO7

SMILES

COc1ccc(COC(=O)CCCCCCCCC(=O)OCC(C)C)cc1[N+](=O)[O-]

Molecular Weight¹

423.50

• 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	1.1990		Relay (1.0) Calculated Property
ΔfG°	-312.22	kJ/mol	Joback Calculated Property
ΔfH°gas	-1001.41	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	60.60	kJ/mol	Joback Calculated Property
ΔvapH°	113.75	kJ/mol	Relay (1.0) Calculated Property
IE	8.68	eV	Relay (1.0) Calculated Property
log10WS	-5.63		Relay (1.0) Calculated Property
logPoct/wat	4.967		Crippen Calculated Property
McVol	335.250	ml/mol	McGowan Calculated Property
Pc	1161.66	kPa	Joback Calculated Property
Inp	[3130.00; 3130.00]
Inp	3130.00		NIST
Inp	3130.00		NIST
Tboil	679.52	K	Relay (1.0) Calculated Property
Tc	916.42	K	Relay (1.0) Calculated Property
Tfus	331.25	K	Relay (1.0) Calculated Property
Vc	1.230	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1132.64; 1173.36]	J/mol×K	[1065.80; 1304.85]
Cp,gas	1132.64	J/mol×K	1065.80	Joback Calculated Property
Cp,gas	1143.89	J/mol×K	1105.64	Joback Calculated Property
Cp,gas	1153.32	J/mol×K	1145.48	Joback Calculated Property
Cp,gas	1160.96	J/mol×K	1185.33	Joback Calculated Property
Cp,gas	1166.83	J/mol×K	1225.17	Joback Calculated Property
Cp,gas	1170.96	J/mol×K	1265.01	Joback Calculated Property
Cp,gas	1173.36	J/mol×K	1304.85	Joback Calculated Property

Similar Compounds

Find more compounds similar to Sebacic acid, isobutyl 4-methoxy-3-nitrobenzyl ester.

Sources

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

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