Chemical Properties of Glutaric acid, 3,5-dinitrobenzyl isobutyl ester

InChI

InChI=1S/C16H20N2O8/c1-11(2)9-25-15(19)4-3-5-16(20)26-10-12-6-13(17(21)22)8-14(7-12)18(23)24/h6-8,11H,3-5,9-10H2,1-2H3

InChI Key

WCAZMUOLLKEYJY-UHFFFAOYSA-N

Formula

C16H20N2O8

SMILES

CC(C)COC(=O)CCCC(=O)OCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1

Molecular Weight¹

368.34

• 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	-745.63	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	58.40	kJ/mol	Joback Calculated Property
ΔvapH°	107.31	kJ/mol	Relay (1.0) Calculated Property
IE	9.87	eV	Relay (1.0) Calculated Property
logPoct/wat	2.916		Crippen Calculated Property
McVol	262.260	ml/mol	McGowan Calculated Property
Pc	1720.31	kPa	Joback Calculated Property
Inp	[2756.00; 2756.00]
Inp	2756.00		NIST
Inp	2756.00		NIST
Tboil	640.13	K	Relay (1.0) Calculated Property
Tc	917.11	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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[834.25; 858.82]	J/mol×K	[1022.00; 1264.40]
Cp,gas	834.25	J/mol×K	1022.00	Joback Calculated Property
Cp,gas	842.00	J/mol×K	1062.40	Joback Calculated Property
Cp,gas	848.24	J/mol×K	1102.80	Joback Calculated Property
Cp,gas	853.01	J/mol×K	1143.20	Joback Calculated Property
Cp,gas	856.34	J/mol×K	1183.60	Joback Calculated Property
Cp,gas	858.27	J/mol×K	1224.00	Joback Calculated Property
Cp,gas	858.82	J/mol×K	1264.40	Joback Calculated Property

Similar Compounds

Find more compounds similar to Glutaric acid, 3,5-dinitrobenzyl isobutyl 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.
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