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

InChI

InChI=1S/C17H22ClNO6/c1-2-10-24-16(20)6-4-3-5-7-17(21)25-12-13-11-14(18)8-9-15(13)19(22)23/h8-9,11H,2-7,10,12H2,1H3

InChI Key

XBPUOSMTTMTGIH-UHFFFAOYSA-N

Formula

C17H22ClNO6

SMILES

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

Molecular Weight¹

371.81

• 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	1.0116		Relay (1.0) Calculated Property
ΔfG°	-258.81	kJ/mol	Joback Calculated Property
ΔfH°gas	-798.59	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	54.18	kJ/mol	Joback Calculated Property
ΔvapH°	106.80	kJ/mol	Relay (1.0) Calculated Property
IE	9.20	eV	Relay (1.0) Calculated Property
log10WS	-5.11		Relay (1.0) Calculated Property
logPoct/wat	4.195		Crippen Calculated Property
McVol	271.170	ml/mol	McGowan Calculated Property
Pc	1623.29	kPa	Joback Calculated Property
Inp	[2676.00; 2676.00]
Inp	2676.00		NIST
Inp	2676.00		NIST
Tboil	651.75	K	Relay (1.0) Calculated Property
Tc	885.68	K	Relay (1.0) Calculated Property
Tfus	304.17	K	Relay (1.0) Calculated Property
Vc	0.982	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[831.77; 878.57]	J/mol×K	[966.85; 1194.49]
Cp,gas	831.77	J/mol×K	966.85	Joback Calculated Property
Cp,gas	842.61	J/mol×K	1004.79	Joback Calculated Property
Cp,gas	852.20	J/mol×K	1042.73	Joback Calculated Property
Cp,gas	860.58	J/mol×K	1080.67	Joback Calculated Property
Cp,gas	867.75	J/mol×K	1118.61	Joback Calculated Property
Cp,gas	873.74	J/mol×K	1156.55	Joback Calculated Property
Cp,gas	878.57	J/mol×K	1194.49	Joback Calculated Property

Similar Compounds

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

Sources

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

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