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

InChI

InChI=1S/C17H21NO6/c1-3-4-5-8-13(2)23-16(19)11-12-17(20)24-15-10-7-6-9-14(15)18(21)22/h6-7,9-13H,3-5,8H2,1-2H3/b12-11+

InChI Key

PNESYOKPZPCUDC-VAWYXSNFSA-N

Formula

C17H21NO6

SMILES

CCCCCC(C)OC(=O)C=CC(=O)Oc1ccccc1[N+](=O)[O-]

Molecular Weight¹

335.35

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• 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_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.9315		Relay (1.0) Calculated Property
ΔfG°	-159.47	kJ/mol	Joback Calculated Property
ΔfH°gas	-690.39	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	47.05	kJ/mol	Joback Calculated Property
ΔvapH°	99.65	kJ/mol	Relay (1.0) Calculated Property
IE	9.43	eV	Relay (1.0) Calculated Property
log10WS	-5.08		Relay (1.0) Calculated Property
logPoct/wat	3.568		Crippen Calculated Property
McVol	254.630	ml/mol	McGowan Calculated Property
Pc	1780.34	kPa	Joback Calculated Property
Inp	[2440.00; 2440.00]
Inp	2440.00		NIST
Inp	2440.00		NIST
Tboil	608.10	K	Relay (1.0) Calculated Property
Tc	867.41	K	Relay (1.0) Calculated Property
Tfus	303.06	K	Relay (1.0) Calculated Property
Vc	0.894	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[784.41; 840.14]	J/mol×K	[928.16; 1157.35]
Cp,gas	784.41	J/mol×K	928.16	Joback Calculated Property
Cp,gas	796.41	J/mol×K	966.36	Joback Calculated Property
Cp,gas	807.27	J/mol×K	1004.56	Joback Calculated Property
Cp,gas	817.03	J/mol×K	1042.75	Joback Calculated Property
Cp,gas	825.73	J/mol×K	1080.95	Joback Calculated Property
Cp,gas	833.42	J/mol×K	1119.15	Joback Calculated Property
Cp,gas	840.14	J/mol×K	1157.35	Joback Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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