Chemical Properties of Sebacic acid, 2-bromo-5-fluorobenzyl pentyl ester

InChI

InChI=1S/C22H32BrFO4/c1-2-3-10-15-27-21(25)11-8-6-4-5-7-9-12-22(26)28-17-18-16-19(24)13-14-20(18)23/h13-14,16H,2-12,15,17H2,1H3

InChI Key

JQFCHXLQQKLBEO-UHFFFAOYSA-N

Formula

C22H32BrFO4

SMILES

CCCCCOC(=O)CCCCCCCCC(=O)OCc1cc(F)ccc1Br

Molecular Weight¹

459.39

• 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°	-420.82	kJ/mol	Joback Calculated Property
ΔfH°gas	-943.20	kJ/mol	Joback Calculated Property
ΔfusH°	59.94	kJ/mol	Joback Calculated Property
ΔvapH°	92.10	kJ/mol	Joback Calculated Property
log10WS	-7.85		Crippen Calculated Property
logPoct/wat	6.486		Crippen Calculated Property
McVol	331.230	ml/mol	McGowan Calculated Property
Pc	1178.47	kPa	Joback Calculated Property
Inp	[2914.00; 2914.00]
Inp	2914.00		NIST
Inp	2914.00		NIST
Tboil	957.41	K	Joback Calculated Property
Tc	1172.78	K	Joback Calculated Property
Tfus	593.87	K	Joback Calculated Property
Vc	1.288	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1043.77; 1113.09]	J/mol×K	[957.41; 1172.78]
Cp,gas	1043.77	J/mol×K	957.41	Joback Calculated Property
Cp,gas	1058.33	J/mol×K	993.31	Joback Calculated Property
Cp,gas	1071.63	J/mol×K	1029.20	Joback Calculated Property
Cp,gas	1083.72	J/mol×K	1065.10	Joback Calculated Property
Cp,gas	1094.64	J/mol×K	1100.99	Joback Calculated Property
Cp,gas	1104.41	J/mol×K	1136.89	Joback Calculated Property
Cp,gas	1113.09	J/mol×K	1172.78	Joback Calculated Property

Similar Compounds

Find more compounds similar to Sebacic acid, 2-bromo-5-fluorobenzyl pentyl ester.

Sources

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

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