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

InChI

InChI=1S/C17H22FNO6/c1-12(2)11-24-16(20)6-4-3-5-7-17(21)25-15-10-13(18)8-9-14(15)19(22)23/h8-10,12H,3-7,11H2,1-2H3

InChI Key

WNGYFRHSMGNKDU-UHFFFAOYSA-N

Formula

C17H22FNO6

SMILES

CC(C)COC(=O)CCCCCC(=O)Oc1cc(F)ccc1[N+](=O)[O-]

Molecular Weight¹

355.36

• 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°	-444.13	kJ/mol	Joback Calculated Property
ΔfH°gas	-882.37	kJ/mol	Joback Calculated Property
ΔfusH°	49.54	kJ/mol	Joback Calculated Property
ΔvapH°	90.73	kJ/mol	Joback Calculated Property
log10WS	-5.16		Crippen Calculated Property
logPoct/wat	3.789		Crippen Calculated Property
McVol	260.700	ml/mol	McGowan Calculated Property
Pc	1623.29	kPa	Joback Calculated Property
Inp	[2447.00; 2447.00]
Inp	2447.00		NIST
Inp	2447.00		NIST
Tboil	928.25	K	Joback Calculated Property
Tc	1148.50	K	Joback Calculated Property
Tfus	606.33	K	Joback Calculated Property
Vc	1.022	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[818.66; 871.77]	J/mol×K	[928.25; 1148.50]
Cp,gas	818.66	J/mol×K	928.25	Joback Calculated Property
Cp,gas	830.49	J/mol×K	964.96	Joback Calculated Property
Cp,gas	841.10	J/mol×K	1001.67	Joback Calculated Property
Cp,gas	850.52	J/mol×K	1038.37	Joback Calculated Property
Cp,gas	858.76	J/mol×K	1075.08	Joback Calculated Property
Cp,gas	865.83	J/mol×K	1111.79	Joback Calculated Property
Cp,gas	871.77	J/mol×K	1148.50	Joback Calculated Property

Similar Compounds

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

Sources

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

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