Chemical Properties of Glutaric acid, 3-methylbut-2-yl 3-nitrobenzyl ester

InChI

InChI=1S/C17H23NO6/c1-12(2)13(3)24-17(20)9-5-8-16(19)23-11-14-6-4-7-15(10-14)18(21)22/h4,6-7,10,12-13H,5,8-9,11H2,1-3H3

InChI Key

BBFQKFFXKPRNDR-UHFFFAOYSA-N

Formula

C17H23NO6

SMILES

CC(C)C(C)OC(=O)CCCC(=O)OCc1cccc([N+](=O)[O-])c1

Molecular Weight¹

337.37

• 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	0.9118		Relay (1.0) Calculated Property
ΔfG°	-242.13	kJ/mol	Joback Calculated Property
ΔfH°gas	-764.37	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	43.33	kJ/mol	Joback Calculated Property
ΔvapH°	101.32	kJ/mol	Relay (1.0) Calculated Property
IE	9.32	eV	Relay (1.0) Calculated Property
log10WS	-3.80		Relay (1.0) Calculated Property
logPoct/wat	3.396		Crippen Calculated Property
McVol	258.930	ml/mol	McGowan Calculated Property
Pc	1716.03	kPa	Joback Calculated Property
Inp	[2524.00; 2524.00]
Inp	2524.00		NIST
Inp	2524.00		NIST
Tboil	631.01	K	Relay (1.0) Calculated Property
Tc	869.84	K	Relay (1.0) Calculated Property
Tfus	309.56	K	Relay (1.0) Calculated Property
Vc	0.927	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[813.39; 868.97]	J/mol×K	[923.56; 1150.00]
Cp,gas	813.39	J/mol×K	923.56	Joback Calculated Property
Cp,gas	825.78	J/mol×K	961.30	Joback Calculated Property
Cp,gas	836.89	J/mol×K	999.04	Joback Calculated Property
Cp,gas	846.73	J/mol×K	1036.78	Joback Calculated Property
Cp,gas	855.34	J/mol×K	1074.52	Joback Calculated Property
Cp,gas	862.75	J/mol×K	1112.26	Joback Calculated Property
Cp,gas	868.97	J/mol×K	1150.00	Joback Calculated Property

Similar Compounds

Find more compounds similar to Glutaric acid, 3-methylbut-2-yl 3-nitrobenzyl ester.

Sources

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

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