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

InChI

InChI=1S/C18H16FNO6/c1-11(2)10-25-17(21)12-4-3-5-13(8-12)18(22)26-16-9-14(19)6-7-15(16)20(23)24/h3-9,11H,10H2,1-2H3

InChI Key

GTXBMHNSCWOICF-UHFFFAOYSA-N

Formula

C18H16FNO6

SMILES

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

Molecular Weight¹

361.32

• 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°	-332.93	kJ/mol	Joback Calculated Property
ΔfH°gas	-677.95	kJ/mol	Joback Calculated Property
ΔfusH°	45.78	kJ/mol	Joback Calculated Property
ΔvapH°	95.90	kJ/mol	Joback Calculated Property
log10WS	-5.80		Crippen Calculated Property
logPoct/wat	3.766		Crippen Calculated Property
McVol	251.030	ml/mol	McGowan Calculated Property
Pc	1954.41	kPa	Joback Calculated Property
Inp	[2699.00; 2699.00]
Inp	2699.00		NIST
Inp	2699.00		NIST
Tboil	982.79	K	Joback Calculated Property
Tc	1226.94	K	Joback Calculated Property
Tfus	656.54	K	Joback Calculated Property
Vc	0.970	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[766.57; 802.11]	J/mol×K	[982.79; 1226.94]
Cp,gas	766.57	J/mol×K	982.79	Joback Calculated Property
Cp,gas	775.87	J/mol×K	1023.48	Joback Calculated Property
Cp,gas	783.78	J/mol×K	1064.17	Joback Calculated Property
Cp,gas	790.32	J/mol×K	1104.87	Joback Calculated Property
Cp,gas	795.54	J/mol×K	1145.56	Joback Calculated Property
Cp,gas	799.46	J/mol×K	1186.25	Joback Calculated Property
Cp,gas	802.11	J/mol×K	1226.94	Joback Calculated Property

Similar Compounds

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

Sources

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

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