Chemical Properties of Sebacic acid, isobutyl 2-methyl-3-nitrobenzyl ester

InChI

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

InChI Key

SGYHIYIVDMVKHE-UHFFFAOYSA-N

Formula

C22H33NO6

SMILES

Cc1c(COC(=O)CCCCCCCCC(=O)OCC(C)C)cccc1[N+](=O)[O-]

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°	-207.22	kJ/mol	Joback Calculated Property
ΔfH°gas	-789.46	kJ/mol	Joback Calculated Property
ΔfusH°	59.41	kJ/mol	Joback Calculated Property
ΔvapH°	102.68	kJ/mol	Joback Calculated Property
log10WS	-6.82		Crippen Calculated Property
logPoct/wat	5.266		Crippen Calculated Property
McVol	329.380	ml/mol	McGowan Calculated Property
Pc	1175.24	kPa	Joback Calculated Property
Inp	[3003.00; 3003.00]
Inp	3003.00		NIST
Inp	3003.00		NIST
Tboil	1043.38	K	Joback Calculated Property
Tc	1277.70	K	Joback Calculated Property
Tfus	662.09	K	Joback Calculated Property
Vc	1.284	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1107.35; 1160.25]	J/mol×K	[1043.38; 1277.70]
Cp,gas	1107.35	J/mol×K	1043.38	Joback Calculated Property
Cp,gas	1119.92	J/mol×K	1082.43	Joback Calculated Property
Cp,gas	1130.92	J/mol×K	1121.49	Joback Calculated Property
Cp,gas	1140.42	J/mol×K	1160.54	Joback Calculated Property
Cp,gas	1148.44	J/mol×K	1199.59	Joback Calculated Property
Cp,gas	1155.04	J/mol×K	1238.64	Joback Calculated Property
Cp,gas	1160.25	J/mol×K	1277.70	Joback Calculated Property

Similar Compounds

Find more compounds similar to Sebacic acid, isobutyl 2-methyl-3-nitrobenzyl ester.

Sources

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

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