Chemical Properties of Sebacic acid, butyl 3-nitro-4-fluorobenzyl ester

InChI

InChI=1S/C21H30FNO6/c1-2-3-14-28-20(24)10-8-6-4-5-7-9-11-21(25)29-16-17-12-13-18(22)19(15-17)23(26)27/h12-13,15H,2-11,14,16H2,1H3

InChI Key

BAOHXYDCXPXQJU-UHFFFAOYSA-N

Formula

C21H30FNO6

SMILES

CCCCOC(=O)CCCCCCCCC(=O)OCc1ccc(F)c([N+](=O)[O-])c1

Molecular Weight¹

411.46

• 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°	-408.01	kJ/mol	Joback Calculated Property
ΔfH°gas	-959.65	kJ/mol	Joback Calculated Property
ΔfusH°	63.42	kJ/mol	Joback Calculated Property
ΔvapH°	100.03	kJ/mol	Joback Calculated Property
log10WS	-6.92		Crippen Calculated Property
logPoct/wat	5.241		Crippen Calculated Property
McVol	317.060	ml/mol	McGowan Calculated Property
Pc	1210.67	kPa	Joback Calculated Property
Inp	[2971.00; 2971.00]
Inp	2971.00		NIST
Inp	2971.00		NIST
Tboil	1020.21	K	Joback Calculated Property
Tc	1249.17	K	Joback Calculated Property
Tfus	666.41	K	Joback Calculated Property
Vc	1.252	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1053.62; 1106.89]	J/mol×K	[1020.21; 1249.17]
Cp,gas	1053.62	J/mol×K	1020.21	Joback Calculated Property
Cp,gas	1065.98	J/mol×K	1058.37	Joback Calculated Property
Cp,gas	1076.89	J/mol×K	1096.53	Joback Calculated Property
Cp,gas	1086.41	J/mol×K	1134.69	Joback Calculated Property
Cp,gas	1094.55	J/mol×K	1172.85	Joback Calculated Property
Cp,gas	1101.37	J/mol×K	1211.01	Joback Calculated Property
Cp,gas	1106.89	J/mol×K	1249.17	Joback Calculated Property

Similar Compounds

Find more compounds similar to Sebacic acid, butyl 3-nitro-4-fluorobenzyl ester.

Sources

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

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