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

InChI

InChI=1S/C20H27BrF2O4/c1-2-11-26-19(24)9-7-5-3-4-6-8-10-20(25)27-14-16-17(22)12-15(21)13-18(16)23/h12-13H,2-11,14H2,1H3

InChI Key

WGCSJQSHTMSYSR-UHFFFAOYSA-N

Formula

C20H27BrF2O4

SMILES

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

Molecular Weight¹

449.33

• 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°	-642.10	kJ/mol	Joback Calculated Property
ΔfH°gas	-1109.50	kJ/mol	Joback Calculated Property
ΔfusH°	57.45	kJ/mol	Joback Calculated Property
ΔvapH°	87.49	kJ/mol	Joback Calculated Property
log10WS	-7.34		Crippen Calculated Property
logPoct/wat	5.845		Crippen Calculated Property
McVol	304.820	ml/mol	McGowan Calculated Property
Pc	1293.00	kPa	Joback Calculated Property
Inp	[2679.00; 2679.00]
Inp	2679.00		NIST
Inp	2679.00		NIST
Tboil	915.90	K	Joback Calculated Property
Tc	1123.72	K	Joback Calculated Property
Tfus	584.44	K	Joback Calculated Property
Vc	1.194	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[930.46; 996.23]	J/mol×K	[915.90; 1123.72]
Cp,gas	930.46	J/mol×K	915.90	Joback Calculated Property
Cp,gas	944.14	J/mol×K	950.54	Joback Calculated Property
Cp,gas	956.71	J/mol×K	985.17	Joback Calculated Property
Cp,gas	968.18	J/mol×K	1019.81	Joback Calculated Property
Cp,gas	978.57	J/mol×K	1054.45	Joback Calculated Property
Cp,gas	987.91	J/mol×K	1089.09	Joback Calculated Property
Cp,gas	996.23	J/mol×K	1123.72	Joback Calculated Property

Similar Compounds

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

Sources

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

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