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

InChI

InChI=1S/C20H28ClNO6/c1-2-3-4-8-13-27-19(23)9-6-5-7-10-20(24)28-15-16-14-17(21)11-12-18(16)22(25)26/h11-12,14H,2-10,13,15H2,1H3

InChI Key

NHVIKNUKPXHWRH-UHFFFAOYSA-N

Formula

C20H28ClNO6

SMILES

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

Molecular Weight¹

413.89

• 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°	-233.55	kJ/mol	Joback Calculated Property
ΔfH°gas	-758.64	kJ/mol	Joback Calculated Property
ΔfusH°	61.95	kJ/mol	Joback Calculated Property
ΔvapH°	103.00	kJ/mol	Joback Calculated Property
log10WS	-6.85		Crippen Calculated Property
logPoct/wat	5.365		Crippen Calculated Property
McVol	313.440	ml/mol	McGowan Calculated Property
Pc	1303.29	kPa	Joback Calculated Property
Inp	[2982.00; 2982.00]
Inp	2982.00		NIST
Inp	2982.00		NIST
Tboil	1035.49	K	Joback Calculated Property
Tc	1269.05	K	Joback Calculated Property
Tfus	684.47	K	Joback Calculated Property
Vc	1.226	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1007.50; 1053.87]	J/mol×K	[1035.49; 1269.05]
Cp,gas	1007.50	J/mol×K	1035.49	Joback Calculated Property
Cp,gas	1018.65	J/mol×K	1074.42	Joback Calculated Property
Cp,gas	1028.37	J/mol×K	1113.34	Joback Calculated Property
Cp,gas	1036.72	J/mol×K	1152.27	Joback Calculated Property
Cp,gas	1043.73	J/mol×K	1191.20	Joback Calculated Property
Cp,gas	1049.44	J/mol×K	1230.13	Joback Calculated Property
Cp,gas	1053.87	J/mol×K	1269.05	Joback Calculated Property

Similar Compounds

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

Sources

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

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