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_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°	-354.71	kJ/mol	Joback Calculated Property
ΔfH°gas	-483.69	kJ/mol	Joback Calculated Property
ΔfusH°	30.57	kJ/mol	Joback Calculated Property
ΔvapH°	65.03	kJ/mol	Joback Calculated Property
log10WS	-5.38		Crippen Calculated Property
logPoct/wat	3.947		Crippen Calculated Property
McVol	174.990	ml/mol	McGowan Calculated Property
Pc	3005.73	kPa	Joback Calculated Property
Inp	[1868.40; 1868.40]
Inp	1868.40		NIST
Inp	1868.40		NIST
Tboil	706.13	K	Joback Calculated Property
Tc	944.68	K	Joback Calculated Property
Tfus	459.81	K	Joback Calculated Property
Vc	0.669	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[412.69; 466.23]	J/mol×K	[706.13; 944.68]
Cp,gas	412.69	J/mol×K	706.13	Joback Calculated Property
Cp,gas	423.80	J/mol×K	745.89	Joback Calculated Property
Cp,gas	433.98	J/mol×K	785.65	Joback Calculated Property
Cp,gas	443.28	J/mol×K	825.41	Joback Calculated Property
Cp,gas	451.73	J/mol×K	865.16	Joback Calculated Property
Cp,gas	459.37	J/mol×K	904.92	Joback Calculated Property
Cp,gas	466.23	J/mol×K	944.68	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Bromobenzoic acid, 3,5-difluorophenyl ester.

Sources

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

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