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

InChI

InChI=1S/C22H33NO6/c1-3-4-16-28-21(24)14-9-7-5-6-8-10-15-22(25)29-17-19-12-11-13-20(18(19)2)23(26)27/h11-13H,3-10,14-17H2,1-2H3

InChI Key

QGRQGMIECYCYPT-UHFFFAOYSA-N

Formula

C22H33NO6

SMILES

CCCCOC(=O)CCCCCCCCC(=O)OCc1cccc([N+](=O)[O-])c1C

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	1.1703		Relay (1.0) Calculated Property
ΔfG°	-204.78	kJ/mol	Joback Calculated Property
ΔfH°gas	-867.34	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	62.93	kJ/mol	Joback Calculated Property
ΔvapH°	120.29	kJ/mol	Relay (1.0) Calculated Property
IE	8.89	eV	Relay (1.0) Calculated Property
log10WS	-5.75		Relay (1.0) Calculated Property
logPoct/wat	5.411		Crippen Calculated Property
McVol	329.380	ml/mol	McGowan Calculated Property
Pc	1168.82	kPa	Joback Calculated Property
Inp	[3038.00; 3038.00]
Inp	3038.00		NIST
Inp	3038.00		NIST
Tboil	671.15	K	Relay (1.0) Calculated Property
Tc	909.44	K	Relay (1.0) Calculated Property
Tfus	307.20	K	Relay (1.0) Calculated Property
Vc	1.208	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1107.06; 1160.68]	J/mol×K	[1043.82; 1278.00]
Cp,gas	1107.06	J/mol×K	1043.82	Joback Calculated Property
Cp,gas	1119.70	J/mol×K	1082.85	Joback Calculated Property
Cp,gas	1130.80	J/mol×K	1121.88	Joback Calculated Property
Cp,gas	1140.40	J/mol×K	1160.91	Joback Calculated Property
Cp,gas	1148.56	J/mol×K	1199.94	Joback Calculated Property
Cp,gas	1155.30	J/mol×K	1238.97	Joback Calculated Property
Cp,gas	1160.68	J/mol×K	1278.00	Joback Calculated Property

Similar Compounds

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

Sources

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

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