Chemical Properties of Fumaric acid, 4-nitrophenyl hept-2-yl ester

InChI

InChI=1S/C17H21NO6/c1-3-4-5-6-13(2)23-16(19)11-12-17(20)24-15-9-7-14(8-10-15)18(21)22/h7-13H,3-6H2,1-2H3/b12-11+

InChI Key

HKERSMWRFJNVPW-VAWYXSNFSA-N

Formula

C17H21NO6

SMILES

CCCCCC(C)OC(=O)C=CC(=O)Oc1ccc([N+](=O)[O-])cc1

Molecular Weight¹

335.35

• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	50.22	kJ/mol	Joback Calculated Property
IE	9.47	eV	Relay (1.0) Calculated Property
logPoct/wat	3.568		Crippen Calculated Property
McVol	254.630	ml/mol	McGowan Calculated Property
Inp	[2530.00; 2530.00]
Inp	2530.00		NIST
Inp	2530.00		NIST
Tboil	617.26	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, 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	[356.94; 807.21]	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			8.27400e+00
Coefficient B			1.49610e+00
Coefficient C			-8.41360e-04
Coefficient D			1.44200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	356.94	J/mol×K	273.00	Calculated Property
Cp,gas	438.64	J/mol×K	353.78	Calculated Property
Cp,gas	511.36	J/mol×K	434.56	Calculated Property
Cp,gas	575.56	J/mol×K	515.33	Calculated Property
Cp,gas	631.69	J/mol×K	596.11	Calculated Property
Cp,gas	680.20	J/mol×K	676.89	Calculated Property
Cp,gas	721.55	J/mol×K	757.67	Calculated Property
Cp,gas	756.20	J/mol×K	838.44	Calculated Property
Cp,gas	784.60	J/mol×K	919.22	Calculated Property
Cp,gas	807.21	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, 4-nitrophenyl hept-2-yl 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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