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

InChI

InChI=1S/C17H22FNO6/c1-2-3-11-24-16(20)7-5-4-6-8-17(21)25-15-12-13(18)9-10-14(15)19(22)23/h9-10,12H,2-8,11H2,1H3

InChI Key

XEXFWXWAFAIGBZ-UHFFFAOYSA-N

Formula

C17H22FNO6

SMILES

CCCCOC(=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°	-441.69	kJ/mol	Joback Calculated Property
ΔfH°gas	-877.09	kJ/mol	Joback Calculated Property
ΔfusH°	53.06	kJ/mol	Joback Calculated Property
ΔvapH°	91.12	kJ/mol	Joback Calculated Property
log10WS	-5.40		Crippen Calculated Property
logPoct/wat	3.933		Crippen Calculated Property
McVol	260.700	ml/mol	McGowan Calculated Property
Pc	1612.88	kPa	Joback Calculated Property
Inp	[2503.00; 2503.00]
Inp	2503.00		NIST
Inp	2503.00		NIST
Tboil	928.69	K	Joback Calculated Property
Tc	1147.20	K	Joback Calculated Property
Tfus	621.33	K	Joback Calculated Property
Vc	1.028	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[818.15; 871.44]	J/mol×K	[928.69; 1147.20]
Cp,gas	818.15	J/mol×K	928.69	Joback Calculated Property
Cp,gas	829.93	J/mol×K	965.11	Joback Calculated Property
Cp,gas	840.53	J/mol×K	1001.53	Joback Calculated Property
Cp,gas	849.96	J/mol×K	1037.94	Joback Calculated Property
Cp,gas	858.24	J/mol×K	1074.36	Joback Calculated Property
Cp,gas	865.39	J/mol×K	1110.78	Joback Calculated Property
Cp,gas	871.44	J/mol×K	1147.20	Joback Calculated Property

Similar Compounds

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

Sources

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

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