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

InChI

InChI=1S/C21H30FNO6/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

RYVWFJDYXZDBJH-UHFFFAOYSA-N

Formula

C21H30FNO6

SMILES

CC(C)COC(=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°	-410.45	kJ/mol	Joback Calculated Property
ΔfH°gas	-964.93	kJ/mol	Joback Calculated Property
ΔfusH°	59.90	kJ/mol	Joback Calculated Property
ΔvapH°	99.64	kJ/mol	Joback Calculated Property
log10WS	-6.68		Crippen Calculated Property
logPoct/wat	5.097		Crippen Calculated Property
McVol	317.060	ml/mol	McGowan Calculated Property
Pc	1217.44	kPa	Joback Calculated Property
Inp	[2935.00; 2935.00]
Inp	2935.00		NIST
Inp	2935.00		NIST
Tboil	1019.77	K	Joback Calculated Property
Tc	1248.93	K	Joback Calculated Property
Tfus	651.41	K	Joback Calculated Property
Vc	1.246	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1053.96; 1106.61]	J/mol×K	[1019.77; 1248.93]
Cp,gas	1053.96	J/mol×K	1019.77	Joback Calculated Property
Cp,gas	1066.26	J/mol×K	1057.96	Joback Calculated Property
Cp,gas	1077.10	J/mol×K	1096.16	Joback Calculated Property
Cp,gas	1086.51	J/mol×K	1134.35	Joback Calculated Property
Cp,gas	1094.55	J/mol×K	1172.54	Joback Calculated Property
Cp,gas	1101.23	J/mol×K	1210.73	Joback Calculated Property
Cp,gas	1106.61	J/mol×K	1248.93	Joback Calculated Property

Similar Compounds

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

Sources

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

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