Chemical Properties of Sebacic acid, 4-bromo-2,6-difluorobenzyl pentyl ester

InChI

InChI=1S/C22H31BrF2O4/c1-2-3-10-13-28-21(26)11-8-6-4-5-7-9-12-22(27)29-16-18-19(24)14-17(23)15-20(18)25/h14-15H,2-13,16H2,1H3

InChI Key

QWBJSFUWNCODBR-UHFFFAOYSA-N

Formula

C22H31BrF2O4

SMILES

CCCCCOC(=O)CCCCCCCCC(=O)OCc1c(F)cc(Br)cc1F

Molecular Weight¹

477.38

• 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°	-625.26	kJ/mol	Joback Calculated Property
ΔfH°gas	-1150.78	kJ/mol	Joback Calculated Property
ΔfusH°	62.63	kJ/mol	Joback Calculated Property
ΔvapH°	91.94	kJ/mol	Joback Calculated Property
log10WS	-8.18		Crippen Calculated Property
logPoct/wat	6.625		Crippen Calculated Property
McVol	333.000	ml/mol	McGowan Calculated Property
Pc	1131.38	kPa	Joback Calculated Property
Inp	[2879.00; 2879.00]
Inp	2879.00		NIST
Inp	2879.00		NIST
Tboil	961.66	K	Joback Calculated Property
Tc	1177.36	K	Joback Calculated Property
Tfus	606.98	K	Joback Calculated Property
Vc	1.306	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1049.75; 1117.04]	J/mol×K	[961.66; 1177.36]
Cp,gas	1049.75	J/mol×K	961.66	Joback Calculated Property
Cp,gas	1064.03	J/mol×K	997.61	Joback Calculated Property
Cp,gas	1077.04	J/mol×K	1033.56	Joback Calculated Property
Cp,gas	1088.82	J/mol×K	1069.51	Joback Calculated Property
Cp,gas	1099.39	J/mol×K	1105.46	Joback Calculated Property
Cp,gas	1108.78	J/mol×K	1141.41	Joback Calculated Property
Cp,gas	1117.04	J/mol×K	1177.36	Joback Calculated Property

Similar Compounds

Find more compounds similar to Sebacic acid, 4-bromo-2,6-difluorobenzyl pentyl ester.

Sources

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

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