Chemical Properties of Sebacic acid, 3-methyl-2-nitrobenzyl propyl ester

InChI

InChI=1S/C21H31NO6/c1-3-15-27-19(23)13-8-6-4-5-7-9-14-20(24)28-16-18-12-10-11-17(2)21(18)22(25)26/h10-12H,3-9,13-16H2,1-2H3

InChI Key

ZYPMBCBPGSPSPW-UHFFFAOYSA-N

Formula

C21H31NO6

SMILES

CCCOC(=O)CCCCCCCCC(=O)OCc1cccc(C)c1[N+](=O)[O-]

Molecular Weight¹

393.47

• 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°	-213.20	kJ/mol	Joback Calculated Property
ΔfH°gas	-763.54	kJ/mol	Joback Calculated Property
ΔfusH°	60.34	kJ/mol	Joback Calculated Property
ΔvapH°	100.84	kJ/mol	Joback Calculated Property
log10WS	-6.64		Crippen Calculated Property
logPoct/wat	5.020		Crippen Calculated Property
McVol	315.290	ml/mol	McGowan Calculated Property
Pc	1249.49	kPa	Joback Calculated Property
Inp	[2883.00; 2883.00]
Inp	2883.00		NIST
Inp	2883.00		NIST
Tboil	1020.94	K	Joback Calculated Property
Tc	1250.92	K	Joback Calculated Property
Tfus	665.82	K	Joback Calculated Property
Vc	1.234	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1046.88; 1100.99]	J/mol×K	[1020.94; 1250.92]
Cp,gas	1046.88	J/mol×K	1020.94	Joback Calculated Property
Cp,gas	1059.43	J/mol×K	1059.27	Joback Calculated Property
Cp,gas	1070.51	J/mol×K	1097.60	Joback Calculated Property
Cp,gas	1080.17	J/mol×K	1135.93	Joback Calculated Property
Cp,gas	1088.45	J/mol×K	1174.26	Joback Calculated Property
Cp,gas	1095.38	J/mol×K	1212.59	Joback Calculated Property
Cp,gas	1100.99	J/mol×K	1250.92	Joback Calculated Property

Similar Compounds

Find more compounds similar to Sebacic acid, 3-methyl-2-nitrobenzyl propyl ester.

Sources

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

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