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

InChI

InChI=1S/C19H26ClNO6/c1-2-3-7-12-26-18(22)8-5-4-6-9-19(23)27-14-15-13-16(20)10-11-17(15)21(24)25/h10-11,13H,2-9,12,14H2,1H3

InChI Key

KMSTWFPPFXCRMZ-UHFFFAOYSA-N

Formula

C19H26ClNO6

SMILES

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

Molecular Weight¹

399.87

• 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	1.0901		Relay (1.0) Calculated Property
ΔfG°	-241.97	kJ/mol	Joback Calculated Property
ΔfH°gas	-842.53	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	59.36	kJ/mol	Joback Calculated Property
ΔvapH°	113.67	kJ/mol	Relay (1.0) Calculated Property
IE	9.12	eV	Relay (1.0) Calculated Property
log10WS	-5.65		Relay (1.0) Calculated Property
logPoct/wat	4.975		Crippen Calculated Property
McVol	299.350	ml/mol	McGowan Calculated Property
Pc	1398.55	kPa	Joback Calculated Property
Inp	[2883.00; 2883.00]
Inp	2883.00		NIST
Inp	2883.00		NIST
Tboil	665.02	K	Relay (1.0) Calculated Property
Tc	902.59	K	Relay (1.0) Calculated Property
Tfus	302.02	K	Relay (1.0) Calculated Property
Vc	1.088	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[948.42; 995.09]	J/mol×K	[1012.61; 1243.24]
Cp,gas	948.42	J/mol×K	1012.61	Joback Calculated Property
Cp,gas	959.47	J/mol×K	1051.05	Joback Calculated Property
Cp,gas	969.17	J/mol×K	1089.49	Joback Calculated Property
Cp,gas	977.55	J/mol×K	1127.93	Joback Calculated Property
Cp,gas	984.64	J/mol×K	1166.36	Joback Calculated Property
Cp,gas	990.48	J/mol×K	1204.80	Joback Calculated Property
Cp,gas	995.09	J/mol×K	1243.24	Joback Calculated Property

Similar Compounds

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

Sources

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

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