Chemical Properties of Sebacic acid, ethyl 4-methyl-3-nitrobenzyl ester

InChI

InChI=1S/C20H29NO6/c1-3-26-19(22)10-8-6-4-5-7-9-11-20(23)27-15-17-13-12-16(2)18(14-17)21(24)25/h12-14H,3-11,15H2,1-2H3

InChI Key

CDYKQRZHNMCLEW-UHFFFAOYSA-N

Formula

C20H29NO6

SMILES

CCOC(=O)CCCCCCCCC(=O)OCc1ccc(C)c([N+](=O)[O-])c1

Molecular Weight¹

379.45

• 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°	-221.62	kJ/mol	Joback Calculated Property
ΔfH°gas	-742.90	kJ/mol	Joback Calculated Property
ΔfusH°	57.75	kJ/mol	Joback Calculated Property
ΔvapH°	98.62	kJ/mol	Joback Calculated Property
log10WS	-6.23		Crippen Calculated Property
logPoct/wat	4.630		Crippen Calculated Property
McVol	301.200	ml/mol	McGowan Calculated Property
Pc	1338.82	kPa	Joback Calculated Property
Inp	[2887.00; 2887.00]
Inp	2887.00		NIST
Inp	2887.00		NIST
Tboil	998.06	K	Joback Calculated Property
Tc	1224.88	K	Joback Calculated Property
Tfus	654.55	K	Joback Calculated Property
Vc	1.177	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[987.14; 1041.61]	J/mol×K	[998.06; 1224.88]
Cp,gas	987.14	J/mol×K	998.06	Joback Calculated Property
Cp,gas	999.59	J/mol×K	1035.86	Joback Calculated Property
Cp,gas	1010.65	J/mol×K	1073.67	Joback Calculated Property
Cp,gas	1020.35	J/mol×K	1111.47	Joback Calculated Property
Cp,gas	1028.73	J/mol×K	1149.27	Joback Calculated Property
Cp,gas	1035.80	J/mol×K	1187.07	Joback Calculated Property
Cp,gas	1041.61	J/mol×K	1224.88	Joback Calculated Property

Similar Compounds

Find more compounds similar to Sebacic acid, ethyl 4-methyl-3-nitrobenzyl ester.

Sources

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

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