Chemical Properties of Succinic acid, isobutyl 4-methoxy-3-nitrobenzyl ester

InChI

InChI=1S/C16H21NO7/c1-11(2)9-23-15(18)6-7-16(19)24-10-12-4-5-14(22-3)13(8-12)17(20)21/h4-5,8,11H,6-7,9-10H2,1-3H3

InChI Key

NLTGQSGRGSRKLB-UHFFFAOYSA-N

Formula

C16H21NO7

SMILES

COc1ccc(COC(=O)CCC(=O)OCC(C)C)cc1[N+](=O)[O-]

Molecular Weight¹

339.34

• 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	0.9576		Relay (1.0) Calculated Property
ΔfG°	-362.74	kJ/mol	Joback Calculated Property
ΔfH°gas	-864.56	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	45.06	kJ/mol	Joback Calculated Property
ΔvapH°	95.89	kJ/mol	Relay (1.0) Calculated Property
IE	8.78	eV	Relay (1.0) Calculated Property
log10WS	-3.87		Relay (1.0) Calculated Property
logPoct/wat	2.626		Crippen Calculated Property
McVol	250.710	ml/mol	McGowan Calculated Property
Pc	1798.51	kPa	Joback Calculated Property
Inp	[2578.00; 2578.00]
Inp	2578.00		NIST
Inp	2578.00		NIST
Tboil	635.69	K	Relay (1.0) Calculated Property
Tc	869.27	K	Relay (1.0) Calculated Property
Tfus	326.63	K	Relay (1.0) Calculated Property
Vc	0.910	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[780.10; 827.73]	J/mol×K	[928.52; 1154.05]
Cp,gas	780.10	J/mol×K	928.52	Joback Calculated Property
Cp,gas	791.43	J/mol×K	966.11	Joback Calculated Property
Cp,gas	801.41	J/mol×K	1003.70	Joback Calculated Property
Cp,gas	810.03	J/mol×K	1041.29	Joback Calculated Property
Cp,gas	817.29	J/mol×K	1078.87	Joback Calculated Property
Cp,gas	823.19	J/mol×K	1116.46	Joback Calculated Property
Cp,gas	827.73	J/mol×K	1154.05	Joback Calculated Property

Similar Compounds

Find more compounds similar to Succinic acid, isobutyl 4-methoxy-3-nitrobenzyl ester.

Sources

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

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