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

• ω : Acentric Factor.
• 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).
• IE : Ionization energy (eV).
• 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
ω	1.1598		Relay (1.0) Calculated Property
ΔfG°	-408.01	kJ/mol	Joback Calculated Property
ΔfH°gas	-1040.55	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	63.42	kJ/mol	Joback Calculated Property
ΔvapH°	115.51	kJ/mol	Relay (1.0) Calculated Property
IE	9.13	eV	Relay (1.0) Calculated Property
log10WS	-5.95		Relay (1.0) 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	659.24	K	Relay (1.0) Calculated Property
Tc	894.49	K	Relay (1.0) Calculated Property
Tfus	299.37	K	Relay (1.0) Calculated Property
Vc	1.170	m3/kmol	Relay (1.0) 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

• Cheméo Relay (1.0)
• 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.