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

InChI

InChI=1S/C15H12BrFO2/c16-13-10-12(17)7-8-14(13)19-15(18)9-6-11-4-2-1-3-5-11/h1-5,7-8,10H,6,9H2

InChI Key

SVZVYAAOCLXEJA-UHFFFAOYSA-N

Formula

C15H12BrFO2

SMILES

O=C(CCc1ccccc1)Oc1ccc(F)cc1Br

Molecular Weight¹

323.16

• 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).
• 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
ΔfG°	-133.43	kJ/mol	Joback Calculated Property
ΔfH°gas	-317.39	kJ/mol	Joback Calculated Property
ΔfusH°	33.06	kJ/mol	Joback Calculated Property
ΔvapH°	69.63	kJ/mol	Joback Calculated Property
log10WS	-5.31		Crippen Calculated Property
logPoct/wat	4.126		Crippen Calculated Property
McVol	201.400	ml/mol	McGowan Calculated Property
Pc	2613.74	kPa	Joback Calculated Property
Inp	[2008.00; 2008.00]
Inp	2008.00		NIST
Inp	2008.00		NIST
Tboil	747.64	K	Joback Calculated Property
Tc	986.46	K	Joback Calculated Property
Tfus	469.24	K	Joback Calculated Property
Vc	0.763	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[508.66; 571.15]	J/mol×K	[747.64; 986.46]
Cp,gas	508.66	J/mol×K	747.64	Joback Calculated Property
Cp,gas	521.57	J/mol×K	787.44	Joback Calculated Property
Cp,gas	533.41	J/mol×K	827.25	Joback Calculated Property
Cp,gas	544.23	J/mol×K	867.05	Joback Calculated Property
Cp,gas	554.09	J/mol×K	906.85	Joback Calculated Property
Cp,gas	563.05	J/mol×K	946.66	Joback Calculated Property
Cp,gas	571.15	J/mol×K	986.46	Joback Calculated Property

Similar Compounds

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

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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