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

InChI

InChI=1S/C20H20FNO6/c1-2-3-4-5-11-27-19(23)14-7-6-8-15(12-14)20(24)28-18-13-16(21)9-10-17(18)22(25)26/h6-10,12-13H,2-5,11H2,1H3

InChI Key

XBFLOHFDOFLPPK-UHFFFAOYSA-N

Formula

C20H20FNO6

SMILES

CCCCCCOC(=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°	-313.65	kJ/mol	Joback Calculated Property
ΔfH°gas	-713.95	kJ/mol	Joback Calculated Property
ΔfusH°	54.49	kJ/mol	Joback Calculated Property
ΔvapH°	100.74	kJ/mol	Joback Calculated Property
log10WS	-6.88		Crippen Calculated Property
logPoct/wat	4.690		Crippen Calculated Property
McVol	279.210	ml/mol	McGowan Calculated Property
Pc	1649.77	kPa	Joback Calculated Property
Inp	[2964.00; 2964.00]
Inp	2964.00		NIST
Inp	2964.00		NIST
Tboil	1028.99	K	Joback Calculated Property
Tc	1269.87	K	Joback Calculated Property
Tfus	694.08	K	Joback Calculated Property
Vc	1.087	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[880.96; 916.66]	J/mol×K	[1028.99; 1269.87]
Cp,gas	880.96	J/mol×K	1028.99	Joback Calculated Property
Cp,gas	890.31	J/mol×K	1069.14	Joback Calculated Property
Cp,gas	898.24	J/mol×K	1109.28	Joback Calculated Property
Cp,gas	904.80	J/mol×K	1149.43	Joback Calculated Property
Cp,gas	910.04	J/mol×K	1189.58	Joback Calculated Property
Cp,gas	913.97	J/mol×K	1229.73	Joback Calculated Property
Cp,gas	916.66	J/mol×K	1269.87	Joback Calculated Property

Similar Compounds

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

Sources

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

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