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

463.36

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-1184.93	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	56.52	kJ/mol	Joback Calculated Property
ΔvapH°	107.47	kJ/mol	Relay (1.0) 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	661.61	K	Relay (1.0) Calculated Property
Tc	852.48	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

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

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.