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

InChI

InChI=1S/C21H29BrF2O4/c1-15(2)13-27-20(25)9-7-5-3-4-6-8-10-21(26)28-14-17-18(23)11-16(22)12-19(17)24/h11-12,15H,3-10,13-14H2,1-2H3

InChI Key

KEPYQZZFUCABIW-UHFFFAOYSA-N

Formula

C21H29BrF2O4

SMILES

CC(C)COC(=O)CCCCCCCCC(=O)OCc1c(F)cc(Br)cc1F

Molecular Weight¹

463.35

• 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°	-636.12	kJ/mol	Joback Calculated Property
ΔfH°gas	-1135.42	kJ/mol	Joback Calculated Property
ΔfusH°	56.52	kJ/mol	Joback Calculated Property
ΔvapH°	89.33	kJ/mol	Joback Calculated Property
log10WS	-7.52		Crippen Calculated Property
logPoct/wat	6.091		Crippen Calculated Property
McVol	318.910	ml/mol	McGowan Calculated Property
Pc	1214.90	kPa	Joback Calculated Property
Inp	[2734.00; 2734.00]
Inp	2734.00		NIST
Inp	2734.00		NIST
Tboil	938.34	K	Joback Calculated Property
Tc	1150.08	K	Joback Calculated Property
Tfus	580.71	K	Joback Calculated Property
Vc	1.244	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[990.26; 1056.51]	J/mol×K	[938.34; 1150.08]
Cp,gas	990.26	J/mol×K	938.34	Joback Calculated Property
Cp,gas	1004.23	J/mol×K	973.63	Joback Calculated Property
Cp,gas	1016.99	J/mol×K	1008.92	Joback Calculated Property
Cp,gas	1028.57	J/mol×K	1044.21	Joback Calculated Property
Cp,gas	1039.00	J/mol×K	1079.50	Joback Calculated Property
Cp,gas	1048.31	J/mol×K	1114.79	Joback Calculated Property
Cp,gas	1056.51	J/mol×K	1150.08	Joback Calculated Property

Similar Compounds

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

Sources

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

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