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

InChI

InChI=1S/C23H34FNO6/c1-2-3-4-11-16-30-22(26)12-9-7-5-6-8-10-13-23(27)31-18-19-14-15-20(24)21(17-19)25(28)29/h14-15,17H,2-13,16,18H2,1H3

InChI Key

MPQLCUUHOIGAKZ-UHFFFAOYSA-N

Formula

C23H34FNO6

SMILES

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

Molecular Weight¹

439.52

• 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°	-391.17	kJ/mol	Joback Calculated Property
ΔfH°gas	-1000.93	kJ/mol	Joback Calculated Property
ΔfusH°	68.60	kJ/mol	Joback Calculated Property
ΔvapH°	104.48	kJ/mol	Joback Calculated Property
log10WS	-7.76		Crippen Calculated Property
logPoct/wat	6.021		Crippen Calculated Property
McVol	345.240	ml/mol	McGowan Calculated Property
Pc	1063.79	kPa	Joback Calculated Property
Inp	[3152.00; 3152.00]
Inp	3152.00		NIST
Inp	3152.00		NIST
Tboil	1065.97	K	Joback Calculated Property
Tc	1306.31	K	Joback Calculated Property
Tfus	688.95	K	Joback Calculated Property
Vc	1.363	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1174.18; 1226.61]	J/mol×K	[1065.97; 1306.31]
Cp,gas	1174.18	J/mol×K	1065.97	Joback Calculated Property
Cp,gas	1186.83	J/mol×K	1106.03	Joback Calculated Property
Cp,gas	1197.84	J/mol×K	1146.08	Joback Calculated Property
Cp,gas	1207.27	J/mol×K	1186.14	Joback Calculated Property
Cp,gas	1215.17	J/mol×K	1226.20	Joback Calculated Property
Cp,gas	1221.60	J/mol×K	1266.25	Joback Calculated Property
Cp,gas	1226.61	J/mol×K	1306.31	Joback Calculated Property

Similar Compounds

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

Sources

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

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