Chemical Properties of 3-Bromobenzoic acid, pentafluorophenyl ester

InChI

InChI=1S/C13H4BrF5O2/c14-6-3-1-2-5(4-6)13(20)21-12-10(18)8(16)7(15)9(17)11(12)19/h1-4H

InChI Key

SUFAXCUTMNDIJO-UHFFFAOYSA-N

Formula

C13H4BrF5O2

SMILES

O=C(Oc1c(F)c(F)c(F)c(F)c1F)c1cccc(Br)c1

Molecular Weight¹

367.07

• 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°	-968.03	kJ/mol	Joback Calculated Property
ΔfH°gas	-1106.43	kJ/mol	Joback Calculated Property
ΔfusH°	38.65	kJ/mol	Joback Calculated Property
ΔvapH°	64.56	kJ/mol	Joback Calculated Property
log10WS	-6.38		Crippen Calculated Property
logPoct/wat	4.364		Crippen Calculated Property
McVol	180.300	ml/mol	McGowan Calculated Property
Pc	2490.03	kPa	Joback Calculated Property
Inp	[1786.00; 1786.00]
Inp	1786.00		NIST
Inp	1786.00		NIST
Tboil	718.88	K	Joback Calculated Property
Tc	931.20	K	Joback Calculated Property
Tfus	499.14	K	Joback Calculated Property
Vc	0.724	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[431.66; 476.89]	J/mol×K	[718.88; 931.20]
Cp,gas	431.66	J/mol×K	718.88	Joback Calculated Property
Cp,gas	440.84	J/mol×K	754.27	Joback Calculated Property
Cp,gas	449.35	J/mol×K	789.65	Joback Calculated Property
Cp,gas	457.20	J/mol×K	825.04	Joback Calculated Property
Cp,gas	464.40	J/mol×K	860.43	Joback Calculated Property
Cp,gas	470.96	J/mol×K	895.82	Joback Calculated Property
Cp,gas	476.89	J/mol×K	931.20	Joback Calculated Property

Similar Compounds

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

Sources

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

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