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

InChI

InChI=1S/C26H39BrF2O4/c1-2-3-4-5-8-11-14-17-32-25(30)15-12-9-6-7-10-13-16-26(31)33-20-22-23(28)18-21(27)19-24(22)29/h18-19H,2-17,20H2,1H3

InChI Key

QQDUHMDHNJCXSP-UHFFFAOYSA-N

Formula

C26H39BrF2O4

SMILES

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

Molecular Weight¹

533.49

• 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).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-1266.62	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	72.99	kJ/mol	Joback Calculated Property
ΔvapH°	128.04	kJ/mol	Relay (1.0) Calculated Property
log10WS	-8.41		Relay (1.0) Calculated Property
logPoct/wat	8.185		Crippen Calculated Property
McVol	389.360	ml/mol	McGowan Calculated Property
Pc	887.35	kPa	Joback Calculated Property
Inp	[3235.00; 3235.00]
Inp	3235.00		NIST
Inp	3235.00		NIST
Tboil	697.40	K	Relay (1.0) Calculated Property
Tc	888.68	K	Relay (1.0) Calculated Property
Tfus	329.84	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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	[1294.44; 1363.88]	J/mol×K	[1053.18; 1297.53]
Cp,gas	1294.44	J/mol×K	1053.18	Joback Calculated Property
Cp,gas	1310.09	J/mol×K	1093.91	Joback Calculated Property
Cp,gas	1324.02	J/mol×K	1134.63	Joback Calculated Property
Cp,gas	1336.29	J/mol×K	1175.36	Joback Calculated Property
Cp,gas	1346.99	J/mol×K	1216.08	Joback Calculated Property
Cp,gas	1356.16	J/mol×K	1256.81	Joback Calculated Property
Cp,gas	1363.88	J/mol×K	1297.53	Joback Calculated Property

Similar Compounds

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