Chemical Properties of methyl 3,5-diCF3-benzoate radical (CAS 26107-80-2)

InChI

InChI=1S/C10H6F6O2/c1-18-8(17)5-2-6(9(11,12)13)4-7(3-5)10(14,15)16/h2-4H,1H3

InChI Key

LTYNBDAJUXZFHP-UHFFFAOYSA-N

Formula

C10H6F6O2

SMILES

COC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1

Molecular Weight¹

272.14

CAS

26107-80-2

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• EA : Electron affinity (eV).
• 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).
• 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
EA	[0.98; 1.01]	eV
EA	1.01 ± 0.09	eV	NIST
EA	0.98 ± 0.09	eV	NIST
ΔfG°	-1270.63	kJ/mol	Joback Calculated Property
ΔfH°gas	-1475.10	kJ/mol	Joback Calculated Property
ΔfusH°	21.36	kJ/mol	Joback Calculated Property
ΔvapH°	43.12	kJ/mol	Joback Calculated Property
log10WS	-3.92		Crippen Calculated Property
logPoct/wat	3.511		Crippen Calculated Property
McVol	146.060	ml/mol	McGowan Calculated Property
Pc	2349.64	kPa	Joback Calculated Property
Tboil	530.29	K	Joback Calculated Property
Tc	710.85	K	Joback Calculated Property
Tfus	334.46	K	Joback Calculated Property
Vc	0.598	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[356.62; 412.74]	J/mol×K	[530.29; 710.85]
Cp,gas	356.62	J/mol×K	530.29	Joback Calculated Property
Cp,gas	367.67	J/mol×K	560.38	Joback Calculated Property
Cp,gas	378.00	J/mol×K	590.48	Joback Calculated Property
Cp,gas	387.64	J/mol×K	620.57	Joback Calculated Property
Cp,gas	396.62	J/mol×K	650.66	Joback Calculated Property
Cp,gas	404.98	J/mol×K	680.75	Joback Calculated Property
Cp,gas	412.74	J/mol×K	710.85	Joback Calculated Property

Similar Compounds

Find more compounds similar to methyl 3,5-diCF3-benzoate radical.

Sources

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

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