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

• ω : Acentric Factor.
• 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).
• IE : Ionization energy (eV).
• 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
ω	0.6536		Relay (1.0) Calculated Property
ΔfG°	-636.01	kJ/mol	Joback Calculated Property
ΔfH°gas	-919.35	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	37.29	kJ/mol	Joback Calculated Property
ΔvapH°	89.62	kJ/mol	Relay (1.0) Calculated Property
IE	8.79	eV	Relay (1.0) Calculated Property
log10WS	-6.27		Relay (1.0) Calculated Property
logPoct/wat	5.226		Crippen Calculated Property
McVol	216.500	ml/mol	McGowan Calculated Property
Pc	2202.08	kPa	Joback Calculated Property
Inp	[1981.80; 1981.80]
Inp	1981.80		NIST
Inp	1981.80		NIST
Tboil	613.05	K	Relay (1.0) Calculated Property
Tc	854.89	K	Relay (1.0) Calculated Property
Tfus	361.05	K	Relay (1.0) Calculated Property
Vc	0.747	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[560.19; 614.60]	J/mol×K	[774.24; 1001.23]
Cp,gas	560.19	J/mol×K	774.24	Joback Calculated Property
Cp,gas	571.26	J/mol×K	812.07	Joback Calculated Property
Cp,gas	581.41	J/mol×K	849.90	Joback Calculated Property
Cp,gas	590.73	J/mol×K	887.73	Joback Calculated Property
Cp,gas	599.31	J/mol×K	925.56	Joback Calculated Property
Cp,gas	607.24	J/mol×K	963.39	Joback Calculated Property
Cp,gas	614.60	J/mol×K	1001.23	Joback Calculated Property

Similar Compounds

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

Sources

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

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