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

InChI

InChI=1S/C18H24ClNO6/c1-13(2)11-25-17(21)6-4-3-5-7-18(22)26-12-14-10-15(19)8-9-16(14)20(23)24/h8-10,13H,3-7,11-12H2,1-2H3

InChI Key

VRQOCLNTNQMZNI-UHFFFAOYSA-N

Formula

C18H24ClNO6

SMILES

CC(C)COC(=O)CCCCCC(=O)OCc1cc(Cl)ccc1[N+](=O)[O-]

Molecular Weight¹

385.84

• 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°	-252.83	kJ/mol	Joback Calculated Property
ΔfH°gas	-722.64	kJ/mol	Joback Calculated Property
ΔfusH°	53.25	kJ/mol	Joback Calculated Property
ΔvapH°	98.16	kJ/mol	Joback Calculated Property
log10WS	-5.77		Crippen Calculated Property
logPoct/wat	4.441		Crippen Calculated Property
McVol	285.260	ml/mol	McGowan Calculated Property
Pc	1514.03	kPa	Joback Calculated Property
Inp	[2732.00; 2732.00]
Inp	2732.00		NIST
Inp	2732.00		NIST
Tboil	989.29	K	Joback Calculated Property
Tc	1219.41	K	Joback Calculated Property
Tfus	646.93	K	Joback Calculated Property
Vc	1.109	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[890.24; 936.62]	J/mol×K	[989.29; 1219.41]
Cp,gas	890.24	J/mol×K	989.29	Joback Calculated Property
Cp,gas	901.20	J/mol×K	1027.64	Joback Calculated Property
Cp,gas	910.83	J/mol×K	1066.00	Joback Calculated Property
Cp,gas	919.16	J/mol×K	1104.35	Joback Calculated Property
Cp,gas	926.22	J/mol×K	1142.70	Joback Calculated Property
Cp,gas	932.03	J/mol×K	1181.06	Joback Calculated Property
Cp,gas	936.62	J/mol×K	1219.41	Joback Calculated Property

Similar Compounds

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

Sources

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

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