Chemical Properties of Succinic acid, isobutyl 2-(3-nitrophenyl)ethyl ester

InChI

InChI=1S/C16H21NO6/c1-12(2)11-23-16(19)7-6-15(18)22-9-8-13-4-3-5-14(10-13)17(20)21/h3-5,10,12H,6-9,11H2,1-2H3

InChI Key

KTESUQNJMICYPJ-UHFFFAOYSA-N

Formula

C16H21NO6

SMILES

CC(C)COC(=O)CCC(=O)OCCc1cccc([N+](=O)[O-])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).
• IE : Ionization energy (eV).
• 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°	47.42	kJ/mol	Joback Calculated Property
IE	9.40	eV	Relay (1.0) Calculated Property
logPoct/wat	2.660		Crippen Calculated Property
McVol	244.840	ml/mol	McGowan Calculated Property
Inp	[2439.00; 2439.00]
Inp	2439.00		NIST
Inp	2439.00		NIST
Tboil	636.80	K	Relay (1.0) Calculated Property
Tfus	298.84	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, 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 Succinic acid, isobutyl 2-(3-nitrophenyl)ethyl 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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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