Chemical Properties of Isophthalic acid, isohexyl 2-nitro-5-fluorophenyl ester

InChI

InChI=1S/C20H20FNO6/c1-13(2)5-4-10-27-19(23)14-6-3-7-15(11-14)20(24)28-18-12-16(21)8-9-17(18)22(25)26/h3,6-9,11-13H,4-5,10H2,1-2H3

InChI Key

MFJXCJOKGOKSLM-UHFFFAOYSA-N

Formula

C20H20FNO6

SMILES

CC(C)CCCOC(=O)c1cccc(C(=O)Oc2cc(F)ccc2[N+](=O)[O-])c1

Molecular Weight¹

389.37

• 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).
• 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
ΔfG°	-316.09	kJ/mol	Joback Calculated Property
ΔfH°gas	-719.23	kJ/mol	Joback Calculated Property
ΔfusH°	50.96	kJ/mol	Joback Calculated Property
ΔvapH°	100.35	kJ/mol	Joback Calculated Property
log10WS	-6.63		Crippen Calculated Property
logPoct/wat	4.546		Crippen Calculated Property
McVol	279.210	ml/mol	McGowan Calculated Property
Pc	1660.55	kPa	Joback Calculated Property
Inp	[2906.00; 2906.00]
Inp	2906.00		NIST
Inp	2906.00		NIST
Tboil	1028.55	K	Joback Calculated Property
Tc	1271.26	K	Joback Calculated Property
Tfus	679.08	K	Joback Calculated Property
Vc	1.081	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[881.33; 916.37]	J/mol×K	[1028.55; 1271.26]
Cp,gas	881.33	J/mol×K	1028.55	Joback Calculated Property
Cp,gas	890.66	J/mol×K	1069.00	Joback Calculated Property
Cp,gas	898.54	J/mol×K	1109.45	Joback Calculated Property
Cp,gas	905.01	J/mol×K	1149.90	Joback Calculated Property
Cp,gas	910.11	J/mol×K	1190.36	Joback Calculated Property
Cp,gas	913.89	J/mol×K	1230.81	Joback Calculated Property
Cp,gas	916.37	J/mol×K	1271.26	Joback Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, isohexyl 2-nitro-5-fluorophenyl ester.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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