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

InChI

InChI=1S/C24H35BrF2O4/c1-2-3-4-9-12-15-30-23(28)13-10-7-5-6-8-11-14-24(29)31-18-20-21(26)16-19(25)17-22(20)27/h16-17H,2-15,18H2,1H3

InChI Key

PVGUGPLPLUTPJQ-UHFFFAOYSA-N

Formula

C24H35BrF2O4

SMILES

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

Molecular Weight¹

505.43

• 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°	-608.42	kJ/mol	Joback Calculated Property
ΔfH°gas	-1192.06	kJ/mol	Joback Calculated Property
ΔfusH°	67.81	kJ/mol	Joback Calculated Property
ΔvapH°	96.39	kJ/mol	Joback Calculated Property
log10WS	-9.02		Crippen Calculated Property
logPoct/wat	7.405		Crippen Calculated Property
McVol	361.180	ml/mol	McGowan Calculated Property
Pc	998.28	kPa	Joback Calculated Property
Inp	[3053.00; 3053.00]
Inp	3053.00		NIST
Inp	3053.00		NIST
Tboil	1007.42	K	Joback Calculated Property
Tc	1235.09	K	Joback Calculated Property
Tfus	629.52	K	Joback Calculated Property
Vc	1.417	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1171.21; 1239.73]	J/mol×K	[1007.42; 1235.09]
Cp,gas	1171.21	J/mol×K	1007.42	Joback Calculated Property
Cp,gas	1186.14	J/mol×K	1045.37	Joback Calculated Property
Cp,gas	1199.60	J/mol×K	1083.31	Joback Calculated Property
Cp,gas	1211.64	J/mol×K	1121.26	Joback Calculated Property
Cp,gas	1222.31	J/mol×K	1159.20	Joback Calculated Property
Cp,gas	1231.66	J/mol×K	1197.15	Joback Calculated Property
Cp,gas	1239.73	J/mol×K	1235.09	Joback Calculated Property

Similar Compounds

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

Sources

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

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