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_fusH° : Enthalpy of fusion 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	34.64	kJ/mol	Joback Calculated Property
IE	8.31	eV	Relay (1.0) Calculated Property
log10WS	-4.97		Relay (1.0) Calculated Property
logPoct/wat	4.126		Crippen Calculated Property
McVol	201.400	ml/mol	McGowan Calculated Property
Pc	2507.52	kPa	Joback Calculated Property
Inp	[2008.00; 2008.00]
Inp	2008.00		NIST
Inp	2008.00		NIST
Tboil	616.50	K	Relay (1.0) Calculated Property
Tfus	308.21	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[252.80; 574.31]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-1.02680e+01
Coefficient B			1.14720e+00
Coefficient C			-7.13720e-04
Coefficient D			1.51100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	252.80	J/mol×K	273.00	Calculated Property
Cp,gas	312.95	J/mol×K	353.78	Calculated Property
Cp,gas	365.88	J/mol×K	434.56	Calculated Property
Cp,gas	412.06	J/mol×K	515.33	Calculated Property
Cp,gas	451.98	J/mol×K	596.11	Calculated Property
Cp,gas	486.11	J/mol×K	676.89	Calculated Property
Cp,gas	514.93	J/mol×K	757.67	Calculated Property
Cp,gas	538.92	J/mol×K	838.44	Calculated Property
Cp,gas	558.55	J/mol×K	919.22	Calculated Property
Cp,gas	574.31	J/mol×K	1000.00	Calculated Property

Similar Compounds

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