Chemical Properties of 3-Bromobenzoic acid, 3,5-difluorophenyl ester

InChI

InChI=1S/C13H7BrF2O2/c14-9-3-1-2-8(4-9)13(17)18-12-6-10(15)5-11(16)7-12/h1-7H

InChI Key

SSCCIVIKIYRBTO-UHFFFAOYSA-N

Formula

C13H7BrF2O2

SMILES

O=C(Oc1cc(F)cc(F)c1)c1cccc(Br)c1

Molecular Weight¹

313.09

• 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).
• 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).
• 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
ΔfH°gas	-496.13	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	32.16	kJ/mol	Joback Calculated Property
IE	8.99	eV	Relay (1.0) Calculated Property
log10WS	-5.85		Relay (1.0) Calculated Property
logPoct/wat	3.946		Crippen Calculated Property
McVol	174.990	ml/mol	McGowan Calculated Property
Inp	[1868.40; 1868.40]
Inp	1868.40		NIST
Inp	1868.40		NIST
Tboil	592.59	K	Relay (1.0) Calculated Property
Tfus	331.55	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, 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	[221.12; 475.16]	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			1.19400e+01
Coefficient B			9.09500e-01
Coefficient C			-5.54280e-04
Coefficient D			1.08000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	221.12	J/mol×K	273.00	Calculated Property
Cp,gas	269.11	J/mol×K	353.78	Calculated Property
Cp,gas	311.36	J/mol×K	434.56	Calculated Property
Cp,gas	348.22	J/mol×K	515.33	Calculated Property
Cp,gas	380.02	J/mol×K	596.11	Calculated Property
Cp,gas	407.11	J/mol×K	676.89	Calculated Property
Cp,gas	429.82	J/mol×K	757.67	Calculated Property
Cp,gas	448.51	J/mol×K	838.44	Calculated Property
Cp,gas	463.51	J/mol×K	919.22	Calculated Property
Cp,gas	475.16	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 3-Bromobenzoic acid, 3,5-difluorophenyl 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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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