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

InChI

InChI=1S/C19H25BrF2O4/c1-2-25-18(23)9-7-5-3-4-6-8-10-19(24)26-13-15-16(21)11-14(20)12-17(15)22/h11-12H,2-10,13H2,1H3

InChI Key

ICIJGLIEOZXLHV-UHFFFAOYSA-N

Formula

C19H25BrF2O4

SMILES

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

Molecular Weight¹

435.30

• 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°	-650.52	kJ/mol	Joback Calculated Property
ΔfH°gas	-1088.86	kJ/mol	Joback Calculated Property
ΔfusH°	54.86	kJ/mol	Joback Calculated Property
ΔvapH°	85.26	kJ/mol	Joback Calculated Property
log10WS	-6.93		Crippen Calculated Property
logPoct/wat	5.454		Crippen Calculated Property
McVol	290.730	ml/mol	McGowan Calculated Property
Pc	1387.11	kPa	Joback Calculated Property
Inp	[2596.00; 2596.00]
Inp	2596.00		NIST
Inp	2596.00		NIST
Tboil	893.02	K	Joback Calculated Property
Tc	1098.26	K	Joback Calculated Property
Tfus	573.17	K	Joback Calculated Property
Vc	1.137	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[871.77; 936.64]	J/mol×K	[893.02; 1098.26]
Cp,gas	871.77	J/mol×K	893.02	Joback Calculated Property
Cp,gas	885.16	J/mol×K	927.23	Joback Calculated Property
Cp,gas	897.50	J/mol×K	961.43	Joback Calculated Property
Cp,gas	908.79	J/mol×K	995.64	Joback Calculated Property
Cp,gas	919.07	J/mol×K	1029.85	Joback Calculated Property
Cp,gas	928.35	J/mol×K	1064.05	Joback Calculated Property
Cp,gas	936.64	J/mol×K	1098.26	Joback Calculated Property

Similar Compounds

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

Sources

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

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