Chemical Properties of Fumaric acid, hexyl 3-nitrophenyl ester

InChI

InChI=1S/C16H19NO6/c1-2-3-4-5-11-22-15(18)9-10-16(19)23-14-8-6-7-13(12-14)17(20)21/h6-10,12H,2-5,11H2,1H3/b10-9-

InChI Key

UIOWUROIBOULOM-MDZDMXLPSA-N

Formula

C16H19NO6

SMILES

CCCCCCOC(=O)/C=C/C(=O)Oc1cccc([N+](=O)[O-])c1

Molecular Weight¹

321.33

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	51.15	kJ/mol	Joback Calculated Property
IE	9.68	eV	Relay (1.0) Calculated Property
log10WS	-5.44		Relay (1.0) Calculated Property
logPoct/wat	3.180		Crippen Calculated Property
McVol	240.540	ml/mol	McGowan Calculated Property
Pc	1789.39	kPa	Joback Calculated Property
Inp	[2554.00; 2554.00]
Inp	2554.00		NIST
Inp	2554.00		NIST
Tboil	623.74	K	Relay (1.0) Calculated Property
Tfus	319.08	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor 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	[718.82; 772.99]	J/mol×K	[869.78; 1093.71]
Cp,gas	718.82	J/mol×K	869.78	Joback Calculated Property
Cp,gas	730.65	J/mol×K	907.10	Joback Calculated Property
Cp,gas	741.31	J/mol×K	944.42	Joback Calculated Property
Cp,gas	750.83	J/mol×K	981.75	Joback Calculated Property
Cp,gas	759.26	J/mol×K	1019.07	Joback Calculated Property
Cp,gas	766.63	J/mol×K	1056.39	Joback Calculated Property
Cp,gas	772.99	J/mol×K	1093.71	Joback Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, hexyl 3-nitrophenyl 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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