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

InChI

InChI=1S/C23H35NO6/c1-3-4-11-17-29-22(25)15-9-7-5-6-8-10-16-23(26)30-18-20-13-12-14-21(19(20)2)24(27)28/h12-14H,3-11,15-18H2,1-2H3

InChI Key

UWSFSXCCZIRBPH-UHFFFAOYSA-N

Formula

C23H35NO6

SMILES

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

Molecular Weight¹

421.53

• 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	1.2067		Relay (1.0) Calculated Property
ΔfG°	-196.36	kJ/mol	Joback Calculated Property
ΔfH°gas	-887.96	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	65.52	kJ/mol	Joback Calculated Property
ΔvapH°	122.72	kJ/mol	Relay (1.0) Calculated Property
IE	8.88	eV	Relay (1.0) Calculated Property
log10WS	-6.03		Relay (1.0) Calculated Property
logPoct/wat	5.801		Crippen Calculated Property
McVol	343.470	ml/mol	McGowan Calculated Property
Pc	1095.72	kPa	Joback Calculated Property
Inp	[3126.00; 3126.00]
Inp	3126.00		NIST
Inp	3126.00		NIST
Tboil	677.95	K	Relay (1.0) Calculated Property
Tc	917.58	K	Relay (1.0) Calculated Property
Tfus	315.51	K	Relay (1.0) Calculated Property
Vc	1.262	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1167.63; 1220.61]	J/mol×K	[1066.70; 1306.18]
Cp,gas	1167.63	J/mol×K	1066.70	Joback Calculated Property
Cp,gas	1180.37	J/mol×K	1106.61	Joback Calculated Property
Cp,gas	1191.47	J/mol×K	1146.53	Joback Calculated Property
Cp,gas	1201.00	J/mol×K	1186.44	Joback Calculated Property
Cp,gas	1209.00	J/mol×K	1226.35	Joback Calculated Property
Cp,gas	1215.52	J/mol×K	1266.27	Joback Calculated Property
Cp,gas	1220.61	J/mol×K	1306.18	Joback Calculated Property

Similar Compounds

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

Sources

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

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