Chemical Properties of Pimelic acid, 5-chloro-2-nitrobenzyl 4-methyl-2-pentyl ester

InChI

InChI=1S/C20H28ClNO6/c1-14(2)11-15(3)28-20(24)8-6-4-5-7-19(23)27-13-16-12-17(21)9-10-18(16)22(25)26/h9-10,12,14-15H,4-8,11,13H2,1-3H3

InChI Key

VGYKYVHGHNLMEZ-UHFFFAOYSA-N

Formula

C20H28ClNO6

SMILES

CC(C)CC(C)OC(=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°	-238.43	kJ/mol	Joback Calculated Property
ΔfH°gas	-769.20	kJ/mol	Joback Calculated Property
ΔfusH°	54.90	kJ/mol	Joback Calculated Property
ΔvapH°	102.23	kJ/mol	Joback Calculated Property
log10WS	-6.72		Crippen Calculated Property
logPoct/wat	5.220		Crippen Calculated Property
McVol	313.440	ml/mol	McGowan Calculated Property
Pc	1318.48	kPa	Joback Calculated Property
Inp	[2835.00; 2835.00]
Inp	2835.00		NIST
Inp	2835.00		NIST
Tboil	1034.61	K	Joback Calculated Property
Tc	1269.63	K	Joback Calculated Property
Tfus	654.47	K	Joback Calculated Property
Vc	1.214	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1008.16; 1053.24]	J/mol×K	[1034.61; 1269.63]
Cp,gas	1008.16	J/mol×K	1034.61	Joback Calculated Property
Cp,gas	1019.21	J/mol×K	1073.78	Joback Calculated Property
Cp,gas	1028.79	J/mol×K	1112.95	Joback Calculated Property
Cp,gas	1036.95	J/mol×K	1152.12	Joback Calculated Property
Cp,gas	1043.72	J/mol×K	1191.29	Joback Calculated Property
Cp,gas	1049.13	J/mol×K	1230.46	Joback Calculated Property
Cp,gas	1053.24	J/mol×K	1269.63	Joback Calculated Property

Similar Compounds

Find more compounds similar to Pimelic acid, 5-chloro-2-nitrobenzyl 4-methyl-2-pentyl ester.

Sources

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

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