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

InChI

InChI=1S/C21H30ClNO6/c1-2-3-4-5-9-14-28-20(24)10-7-6-8-11-21(25)29-16-17-15-18(22)12-13-19(17)23(26)27/h12-13,15H,2-11,14,16H2,1H3

InChI Key

HAHKYMRTOIPVBE-UHFFFAOYSA-N

Formula

C21H30ClNO6

SMILES

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

Molecular Weight¹

427.92

• ω : Acentric Factor.
• 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).
• IE : Ionization energy (eV).
• 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
ω	1.1639		Relay (1.0) Calculated Property
ΔfG°	-225.13	kJ/mol	Joback Calculated Property
ΔfH°gas	-887.03	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	64.54	kJ/mol	Joback Calculated Property
ΔvapH°	120.62	kJ/mol	Relay (1.0) Calculated Property
IE	9.09	eV	Relay (1.0) Calculated Property
log10WS	-6.26		Relay (1.0) Calculated Property
logPoct/wat	5.756		Crippen Calculated Property
McVol	327.530	ml/mol	McGowan Calculated Property
Pc	1217.44	kPa	Joback Calculated Property
Inp	[3081.00; 3081.00]
Inp	3081.00		NIST
Inp	3081.00		NIST
Tboil	679.58	K	Relay (1.0) Calculated Property
Tc	917.25	K	Relay (1.0) Calculated Property
Tfus	305.50	K	Relay (1.0) Calculated Property
Vc	1.195	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1067.03; 1112.96]	J/mol×K	[1058.37; 1295.91]
Cp,gas	1067.03	J/mol×K	1058.37	Joback Calculated Property
Cp,gas	1078.26	J/mol×K	1097.96	Joback Calculated Property
Cp,gas	1088.01	J/mol×K	1137.55	Joback Calculated Property
Cp,gas	1096.30	J/mol×K	1177.14	Joback Calculated Property
Cp,gas	1103.20	J/mol×K	1216.73	Joback Calculated Property
Cp,gas	1108.74	J/mol×K	1256.32	Joback Calculated Property
Cp,gas	1112.96	J/mol×K	1295.91	Joback Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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