Chemical Properties of 2,2,2-Trichloroethyl 2,3,4,5,6-pentafluorobenzoate (CAS 84949-25-7)

InChI

InChI=1S/C9H2Cl3F5O2/c10-9(11,12)1-19-8(18)2-3(13)5(15)7(17)6(16)4(2)14/h1H2

InChI Key

YNOZJVPRCHEEIX-UHFFFAOYSA-N

Formula

C9H2Cl3F5O2

SMILES

O=C(OCC(Cl)(Cl)Cl)c1c(F)c(F)c(F)c(F)c1F

Molecular Weight¹

343.46

CAS

84949-25-7

Other Names

• Pentafluorobenzoic acid, 2,2,2-trichloroethyl ester

• ω : Acentric Factor.
• 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).
• 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_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
ω	0.5871		Relay (... Calculated Property
ΔfG°	-1151.76	kJ/mol	Joback Calculated Property
ΔfH°gas	-1105.45	kJ/mol	Relay (... Calculated Property
ΔfusH°	34.53	kJ/mol	Joback Calculated Property
ΔvapH°	71.78	kJ/mol	Relay (... Calculated Property
IE	10.51	eV	Relay (... Calculated Property
log10WS	-6.54		Relay (... Calculated Property
logPoct/wat	3.909		Crippen Calculated Property
McVol	166.920	ml/mol	McGowan Calculated Property
Pc	2274.07	kPa	Joback Calculated Property
Inp	[1441.00; 1447.00]
Inp	1441.00		NIST
Inp	1447.00		NIST
Inp	1441.00		NIST
Tboil	517.14	K	Relay (... Calculated Property
Tc	730.90	K	Relay (... Calculated Property
Tfus	353.77	K	Relay (... Calculated Property
Vc	0.601	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[364.74; 400.79]	J/mol×K	[638.60; 835.61]
Cp,gas	364.74	J/mol×K	638.60	Joback Calculated Property
Cp,gas	371.92	J/mol×K	671.44	Joback Calculated Property
Cp,gas	378.62	J/mol×K	704.27	Joback Calculated Property
Cp,gas	384.85	J/mol×K	737.11	Joback Calculated Property
Cp,gas	390.61	J/mol×K	769.94	Joback Calculated Property
Cp,gas	395.92	J/mol×K	802.78	Joback Calculated Property
Cp,gas	400.79	J/mol×K	835.61	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2,2,2-Trichloroethyl 2,3,4,5,6-pentafluorobenzoate.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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