Chemical Properties of Pimelic acid, butyl 5-chloro-2-nitrobenzyl ester

InChI

InChI=1S/C18H24ClNO6/c1-2-3-11-25-17(21)7-5-4-6-8-18(22)26-13-14-12-15(19)9-10-16(14)20(23)24/h9-10,12H,2-8,11,13H2,1H3

InChI Key

HVOZHKQBGVJKMD-UHFFFAOYSA-N

Formula

C18H24ClNO6

SMILES

CCCCOC(=O)CCCCCC(=O)OCc1cc(Cl)ccc1[N+](=O)[O-]

Molecular Weight¹

385.84

• 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°	-250.39	kJ/mol	Joback Calculated Property
ΔfH°gas	-717.36	kJ/mol	Joback Calculated Property
ΔfusH°	56.77	kJ/mol	Joback Calculated Property
ΔvapH°	98.55	kJ/mol	Joback Calculated Property
log10WS	-6.02		Crippen Calculated Property
logPoct/wat	4.585		Crippen Calculated Property
McVol	285.260	ml/mol	McGowan Calculated Property
Pc	1504.65	kPa	Joback Calculated Property
Inp	[2782.00; 2782.00]
Inp	2782.00		NIST
Inp	2782.00		NIST
Tboil	989.73	K	Joback Calculated Property
Tc	1218.40	K	Joback Calculated Property
Tfus	661.93	K	Joback Calculated Property
Vc	1.115	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[889.82; 936.64]	J/mol×K	[989.73; 1218.40]
Cp,gas	889.82	J/mol×K	989.73	Joback Calculated Property
Cp,gas	900.77	J/mol×K	1027.84	Joback Calculated Property
Cp,gas	910.43	J/mol×K	1065.95	Joback Calculated Property
Cp,gas	918.82	J/mol×K	1104.07	Joback Calculated Property
Cp,gas	925.97	J/mol×K	1142.18	Joback Calculated Property
Cp,gas	931.90	J/mol×K	1180.29	Joback Calculated Property
Cp,gas	936.64	J/mol×K	1218.40	Joback Calculated Property

Similar Compounds

Find more compounds similar to Pimelic acid, butyl 5-chloro-2-nitrobenzyl ester.

Sources

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

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