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

InChI

InChI=1S/C19H25BrF2O4/c1-2-25-18(23)9-7-5-3-4-6-8-10-19(24)26-13-15-16(21)11-14(20)12-17(15)22/h11-12H,2-10,13H2,1H3

InChI Key

ICIJGLIEOZXLHV-UHFFFAOYSA-N

Formula

C19H25BrF2O4

SMILES

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

Molecular Weight¹

435.30

• 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	-1135.54	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	58.02	kJ/mol	Joback Calculated Property
ΔvapH°	108.64	kJ/mol	Relay (1.0) Calculated Property
log10WS	-6.58		Relay (1.0) Calculated Property
logPoct/wat	5.454		Crippen Calculated Property
McVol	290.730	ml/mol	McGowan Calculated Property
Pc	1306.12	kPa	Joback Calculated Property
Inp	[2596.00; 2596.00]
Inp	2596.00		NIST
Inp	2596.00		NIST
Tboil	646.12	K	Relay (1.0) Calculated Property
Tc	842.76	K	Relay (1.0) Calculated Property
Tfus	319.43	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	[860.94; 925.91]	J/mol×K	[857.08; 1056.41]
Cp,gas	860.94	J/mol×K	857.08	Joback Calculated Property
Cp,gas	874.44	J/mol×K	890.30	Joback Calculated Property
Cp,gas	886.84	J/mol×K	923.52	Joback Calculated Property
Cp,gas	898.17	J/mol×K	956.74	Joback Calculated Property
Cp,gas	908.44	J/mol×K	989.97	Joback Calculated Property
Cp,gas	917.68	J/mol×K	1023.19	Joback Calculated Property
Cp,gas	925.91	J/mol×K	1056.41	Joback Calculated Property

Similar Compounds

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