Chemical Properties of Sebacic acid, isobutyl 3-nitro-4-chlorobenzyl ester

InChI

InChI=1S/C21H30ClNO6/c1-16(2)14-28-20(24)9-7-5-3-4-6-8-10-21(25)29-15-17-11-12-18(22)19(13-17)23(26)27/h11-13,16H,3-10,14-15H2,1-2H3

InChI Key

ZKIIDGLPQQRMJG-UHFFFAOYSA-N

Formula

C21H30ClNO6

SMILES

CC(C)COC(=O)CCCCCCCCC(=O)OCc1ccc(Cl)c([N+](=O)[O-])c1

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	1.1418		Relay (1.0) Calculated Property
ΔfG°	-227.57	kJ/mol	Joback Calculated Property
ΔfH°gas	-900.77	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	61.02	kJ/mol	Joback Calculated Property
ΔvapH°	116.04	kJ/mol	Relay (1.0) Calculated Property
IE	9.04	eV	Relay (1.0) Calculated Property
log10WS	-6.18		Relay (1.0) Calculated Property
logPoct/wat	5.611		Crippen Calculated Property
McVol	327.530	ml/mol	McGowan Calculated Property
Pc	1224.27	kPa	Joback Calculated Property
Inp	[3073.00; 3073.00]
Inp	3073.00		NIST
Inp	3073.00		NIST
Tboil	670.80	K	Relay (1.0) Calculated Property
Tc	924.21	K	Relay (1.0) Calculated Property
Tfus	315.47	K	Relay (1.0) Calculated Property
Vc	1.196	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1067.31; 1112.47]	J/mol×K	[1057.93; 1295.69]
Cp,gas	1067.31	J/mol×K	1057.93	Joback Calculated Property
Cp,gas	1078.46	J/mol×K	1097.56	Joback Calculated Property
Cp,gas	1088.10	J/mol×K	1137.18	Joback Calculated Property
Cp,gas	1096.28	J/mol×K	1176.81	Joback Calculated Property
Cp,gas	1103.04	J/mol×K	1216.44	Joback Calculated Property
Cp,gas	1108.42	J/mol×K	1256.07	Joback Calculated Property
Cp,gas	1112.47	J/mol×K	1295.69	Joback Calculated Property

Similar Compounds

Find more compounds similar to Sebacic acid, isobutyl 3-nitro-4-chlorobenzyl ester.

Sources

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

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