Chemical Properties of 3-Trifluoromethylcinnamic acid, 2-bromo-4-fluorophenyl ester

InChI

InChI=1S/C16H9BrF4O2/c17-13-9-12(18)5-6-14(13)23-15(22)7-4-10-2-1-3-11(8-10)16(19,20)21/h1-9H/b7-4+

InChI Key

CEUFNHWVEQWLNR-QPJJXVBHSA-N

Formula

C16H9BrF4O2

SMILES

O=C(C=Cc1cccc(C(F)(F)F)c1)Oc1ccc(F)cc1Br

Molecular Weight¹

389.14

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	38.87	kJ/mol	Joback Calculated Property
IE	8.79	eV	Relay (1.0) Calculated Property
logPoct/wat	5.226		Crippen Calculated Property
McVol	216.500	ml/mol	McGowan Calculated Property
Inp	[1981.80; 1981.80]
Inp	1981.80		NIST
Inp	1981.80		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, 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	[557.54; 611.70]	J/mol×K	[756.37; 981.72]
Cp,gas	557.54	J/mol×K	756.37	Joback Calculated Property
Cp,gas	568.77	J/mol×K	793.93	Joback Calculated Property
Cp,gas	579.00	J/mol×K	831.49	Joback Calculated Property
Cp,gas	588.32	J/mol×K	869.05	Joback Calculated Property
Cp,gas	596.82	J/mol×K	906.60	Joback Calculated Property
Cp,gas	604.58	J/mol×K	944.16	Joback Calculated Property
Cp,gas	611.70	J/mol×K	981.72	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Trifluoromethylcinnamic acid, 2-bromo-4-fluorophenyl ester.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• 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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