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

InChI

InChI=1S/C22H24FNO6/c1-2-3-4-5-6-7-13-29-21(25)16-9-8-10-17(14-16)22(26)30-20-15-18(23)11-12-19(20)24(27)28/h8-12,14-15H,2-7,13H2,1H3

InChI Key

CTOFLIUHKKVPKA-UHFFFAOYSA-N

Formula

C22H24FNO6

SMILES

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

Molecular Weight¹

417.43

• 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°	-296.81	kJ/mol	Joback Calculated Property
ΔfH°gas	-755.23	kJ/mol	Joback Calculated Property
ΔfusH°	59.67	kJ/mol	Joback Calculated Property
ΔvapH°	105.19	kJ/mol	Joback Calculated Property
log10WS	-7.71		Crippen Calculated Property
logPoct/wat	5.470		Crippen Calculated Property
McVol	307.390	ml/mol	McGowan Calculated Property
Pc	1419.71	kPa	Joback Calculated Property
Inp	[3180.00; 3180.00]
Inp	3180.00		NIST
Inp	3180.00		NIST
Tboil	1074.75	K	Joback Calculated Property
Tc	1318.75	K	Joback Calculated Property
Tfus	716.62	K	Joback Calculated Property
Vc	1.200	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[997.76; 1032.41]	J/mol×K	[1074.75; 1318.75]
Cp,gas	997.76	J/mol×K	1074.75	Joback Calculated Property
Cp,gas	1007.11	J/mol×K	1115.42	Joback Calculated Property
Cp,gas	1014.96	J/mol×K	1156.08	Joback Calculated Property
Cp,gas	1021.37	J/mol×K	1196.75	Joback Calculated Property
Cp,gas	1026.38	J/mol×K	1237.42	Joback Calculated Property
Cp,gas	1030.04	J/mol×K	1278.09	Joback Calculated Property
Cp,gas	1032.41	J/mol×K	1318.75	Joback Calculated Property

Similar Compounds

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

Sources

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

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