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

InChI

InChI=1S/C25H37BrF2O4/c1-2-3-4-5-10-13-16-31-24(29)14-11-8-6-7-9-12-15-25(30)32-19-21-22(27)17-20(26)18-23(21)28/h17-18H,2-16,19H2,1H3

InChI Key

KODFYAXQKCFQHG-UHFFFAOYSA-N

Formula

C25H37BrF2O4

SMILES

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

Molecular Weight¹

519.46

• 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°	-600.00	kJ/mol	Joback Calculated Property
ΔfH°gas	-1212.70	kJ/mol	Joback Calculated Property
ΔfusH°	70.40	kJ/mol	Joback Calculated Property
ΔvapH°	98.62	kJ/mol	Joback Calculated Property
log10WS	-9.44		Crippen Calculated Property
logPoct/wat	7.795		Crippen Calculated Property
McVol	375.270	ml/mol	McGowan Calculated Property
Pc	940.37	kPa	Joback Calculated Property
Inp	[3147.00; 3147.00]
Inp	3147.00		NIST
Inp	3147.00		NIST
Tboil	1030.30	K	Joback Calculated Property
Tc	1265.68	K	Joback Calculated Property
Tfus	640.79	K	Joback Calculated Property
Vc	1.474	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1232.63; 1301.65]	J/mol×K	[1030.30; 1265.68]
Cp,gas	1232.63	J/mol×K	1030.30	Joback Calculated Property
Cp,gas	1247.90	J/mol×K	1069.53	Joback Calculated Property
Cp,gas	1261.60	J/mol×K	1108.76	Joback Calculated Property
Cp,gas	1273.76	J/mol×K	1147.99	Joback Calculated Property
Cp,gas	1284.46	J/mol×K	1187.22	Joback Calculated Property
Cp,gas	1293.73	J/mol×K	1226.45	Joback Calculated Property
Cp,gas	1301.65	J/mol×K	1265.68	Joback Calculated Property

Similar Compounds

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

Sources

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

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