Chemical Properties of Glutaric acid, isobutyl 4-nitrobenzyl ester

InChI

InChI=1S/C16H21NO6/c1-12(2)10-22-15(18)4-3-5-16(19)23-11-13-6-8-14(9-7-13)17(20)21/h6-9,12H,3-5,10-11H2,1-2H3

InChI Key

QLFMNCOMEZDBCX-UHFFFAOYSA-N

Formula

C16H21NO6

SMILES

CC(C)COC(=O)CCCC(=O)OCc1ccc([N+](=O)[O-])cc1

Molecular Weight¹

323.34

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-741.24	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	47.42	kJ/mol	Joback Calculated Property
ΔvapH°	103.47	kJ/mol	Relay (1.0) Calculated Property
IE	9.39	eV	Relay (1.0) Calculated Property
logPoct/wat	3.007		Crippen Calculated Property
McVol	244.840	ml/mol	McGowan Calculated Property
Pc	1724.59	kPa	Joback Calculated Property
Inp	[2494.00; 2494.00]
Inp	2494.00		NIST
Inp	2494.00		NIST
Tboil	633.92	K	Relay (1.0) Calculated Property
Tc	864.89	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[349.73; 786.20]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			2.33650e+01
Coefficient B			1.38110e+00
Coefficient C			-7.03160e-04
Coefficient D			8.49000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	349.73	J/mol×K	273.00	Calculated Property
Cp,gas	427.72	J/mol×K	353.78	Calculated Property
Cp,gas	497.71	J/mol×K	434.56	Calculated Property
Cp,gas	559.97	J/mol×K	515.33	Calculated Property
Cp,gas	614.77	J/mol×K	596.11	Calculated Property
Cp,gas	662.37	J/mol×K	676.89	Calculated Property
Cp,gas	703.05	J/mol×K	757.67	Calculated Property
Cp,gas	737.07	J/mol×K	838.44	Calculated Property
Cp,gas	764.70	J/mol×K	919.22	Calculated Property
Cp,gas	786.20	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Glutaric acid, isobutyl 4-nitrobenzyl ester.

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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