Chemical Properties of Glutaric acid, 3-methyl-4-nitrobenzyl propyl ester

InChI

InChI=1S/C16H21NO6/c1-3-9-22-15(18)5-4-6-16(19)23-11-13-7-8-14(17(20)21)12(2)10-13/h7-8,10H,3-6,9,11H2,1-2H3

InChI Key

GZEZASAMHVCOHR-UHFFFAOYSA-N

Formula

C16H21NO6

SMILES

CCCOC(=O)CCCC(=O)OCc1ccc([N+](=O)[O-])c(C)c1

Molecular Weight¹

323.34

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	50.56	kJ/mol	Joback Calculated Property
ΔvapH°	100.52	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	3.070		Crippen Calculated Property
McVol	244.840	ml/mol	McGowan Calculated Property
Inp	[2471.00; 2471.00]
Inp	2471.00		NIST
Inp	2471.00		NIST
Tboil	631.73	K	Relay (1.0) Calculated Property
Tfus	281.16	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, 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	[352.59; 782.63]	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			3.93460e+01
Coefficient B			1.31570e+00
Coefficient C			-6.32920e-04
Coefficient D			6.05000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	352.59	J/mol×K	273.00	Calculated Property
Cp,gas	428.27	J/mol×K	353.78	Calculated Property
Cp,gas	496.54	J/mol×K	434.56	Calculated Property
Cp,gas	557.57	J/mol×K	515.33	Calculated Property
Cp,gas	611.56	J/mol×K	596.11	Calculated Property
Cp,gas	658.70	J/mol×K	676.89	Calculated Property
Cp,gas	699.19	J/mol×K	757.67	Calculated Property
Cp,gas	733.21	J/mol×K	838.44	Calculated Property
Cp,gas	760.96	J/mol×K	919.22	Calculated Property
Cp,gas	782.63	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Glutaric acid, 3-methyl-4-nitrobenzyl propyl ester.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• 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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