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

• 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°	-227.57	kJ/mol	Joback Calculated Property
ΔfH°gas	-784.56	kJ/mol	Joback Calculated Property
ΔfusH°	61.02	kJ/mol	Joback Calculated Property
ΔvapH°	104.84	kJ/mol	Joback Calculated Property
log10WS	-7.03		Crippen 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	1057.93	K	Joback Calculated Property
Tc	1295.69	K	Joback Calculated Property
Tfus	680.74	K	Joback Calculated Property
Vc	1.276	m3/kmol	Joback 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

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.