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

InChI

InChI=1S/C16H21NO6/c1-11(2)9-22-15(18)6-7-16(19)23-10-13-5-4-12(3)14(8-13)17(20)21/h4-5,8,11H,6-7,9-10H2,1-3H3

InChI Key

MGNDJLKWHRSJLY-UHFFFAOYSA-N

Formula

C16H21NO6

SMILES

Cc1ccc(COC(=O)CCC(=O)OCC(C)C)cc1[N+](=O)[O-]

Molecular Weight¹

323.34

• 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	0.9064		Relay (1.0) Calculated Property
ΔfG°	-257.74	kJ/mol	Joback Calculated Property
ΔfH°gas	-752.69	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	43.87	kJ/mol	Joback Calculated Property
ΔvapH°	96.07	kJ/mol	Relay (1.0) Calculated Property
IE	9.09	eV	Relay (1.0) Calculated Property
log10WS	-4.08		Relay (1.0) Calculated Property
logPoct/wat	2.926		Crippen Calculated Property
McVol	244.840	ml/mol	McGowan Calculated Property
Pc	1824.72	kPa	Joback Calculated Property
Inp	[2389.00; 2389.00]
Inp	2389.00		NIST
Inp	2389.00		NIST
Tboil	624.06	K	Relay (1.0) Calculated Property
Tc	861.45	K	Relay (1.0) Calculated Property
Tfus	317.88	K	Relay (1.0) Calculated Property
Vc	0.889	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[754.10; 808.50]	J/mol×K	[906.10; 1131.81]
Cp,gas	754.10	J/mol×K	906.10	Joback Calculated Property
Cp,gas	766.19	J/mol×K	943.72	Joback Calculated Property
Cp,gas	777.05	J/mol×K	981.34	Joback Calculated Property
Cp,gas	786.69	J/mol×K	1018.96	Joback Calculated Property
Cp,gas	795.14	J/mol×K	1056.57	Joback Calculated Property
Cp,gas	802.40	J/mol×K	1094.19	Joback Calculated Property
Cp,gas	808.50	J/mol×K	1131.81	Joback Calculated Property

Similar Compounds

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

Sources

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

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