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

InChI

InChI=1S/C20H29NO6/c1-3-26-18(22)13-8-6-4-5-7-9-14-19(23)27-15-17-12-10-11-16(2)20(17)21(24)25/h10-12H,3-9,13-15H2,1-2H3

InChI Key

AYXMUETXQZUDQF-UHFFFAOYSA-N

Formula

C20H29NO6

SMILES

CCOC(=O)CCCCCCCCC(=O)OCc1cccc(C)c1[N+](=O)[O-]

Molecular Weight¹

379.45

• 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	1.0906		Relay (1.0) Calculated Property
ΔfG°	-221.62	kJ/mol	Joback Calculated Property
ΔfH°gas	-830.97	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	57.75	kJ/mol	Joback Calculated Property
ΔvapH°	112.76	kJ/mol	Relay (1.0) Calculated Property
IE	8.91	eV	Relay (1.0) Calculated Property
log10WS	-5.28		Relay (1.0) 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	[2790.00; 2790.00]
Inp	2790.00		NIST
Inp	2790.00		NIST
Tboil	654.69	K	Relay (1.0) Calculated Property
Tc	896.97	K	Relay (1.0) Calculated Property
Tfus	311.97	K	Relay (1.0) Calculated Property
Vc	1.105	m3/kmol	Relay (1.0) 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 3-methyl-2-nitrobenzyl ester.

Sources

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

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