Chemical Properties of 1,3-Butanedione, 4,4,4-trifluoro-1-phenyl- (CAS 326-06-7)

InChI

InChI=1S/C10H7F3O2/c11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7/h1-5H,6H2

InChI Key

VVXLFFIFNVKFBD-UHFFFAOYSA-N

Formula

C10H7F3O2

SMILES

O=C(CC(=O)C(F)(F)F)c1ccccc1

Molecular Weight¹

216.16

CAS

326-06-7

Other Names

• «omega»-(Trifluoroacetyl)acetophenone
• Benzoyl(trifluoroacetyl)methane
• 1-Benzoyl-3,3,3-trifluoroacetone
• 3-Benzoyl-1,1,1-trifluoroacetone
• 4,4,4-Trifluoro-1-phenyl-1,3-butanedione
• Benzoyl-1,1,1-trifluoroacetone
• 1-Benzoyl-3,3,3-trifluoro-2-propanone
• 1,1,1-Trifluoro-4-phenyl-2,4-butanedione
• 1-Phenyl-4,4,4-trifluoro-1,3-butanedione
• 4-Phenyl-1,1,1-trifluorobutane-2,4-dione
• 4,4,4-Trifluoro-1-phenyl-butane-1,3-dione
• BTA
• NSC 42628

• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• 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_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_subH° : Enthalpy of sublimation 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).
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (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
ΔcH°solid	-4520.80 ± 3.40	kJ/mol	NIST
ΔfG°	-693.70	kJ/mol	Joback Calculated Property
ΔfH°gas	[-875.20; -865.20]	kJ/mol
ΔfH°gas	-865.60 ± 4.20	kJ/mol	NIST
ΔfH°gas	-875.20	kJ/mol	NIST
ΔfH°gas	-865.20	kJ/mol	NIST
ΔfH°solid	-952.70 ± 4.10	kJ/mol	NIST
ΔfusH°	20.72	kJ/mol	Joback Calculated Property
ΔsubH°	[77.50; 87.10]	kJ/mol
ΔsubH°	87.09 ± 0.89	kJ/mol	NIST
ΔsubH°	87.10 ± 0.90	kJ/mol	NIST
ΔsubH°	77.50	kJ/mol	NIST
ΔvapH°	49.88	kJ/mol	Joback Calculated Property
IE	9.03	eV	NIST
log10WS	-2.91		Crippen Calculated Property
logPoct/wat	2.391		Crippen Calculated Property
McVol	136.450	ml/mol	McGowan Calculated Property
Pc	2963.34	kPa	Joback Calculated Property
Tboil	497.20	K	NIST
Tc	761.86	K	Joback Calculated Property
Tfus	332.93	K	Joback Calculated Property
Vc	0.542	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[321.60; 378.67]	J/mol×K	[557.20; 761.86]
Cp,gas	321.60	J/mol×K	557.20	Joback Calculated Property
Cp,gas	333.12	J/mol×K	591.31	Joback Calculated Property
Cp,gas	343.78	J/mol×K	625.42	Joback Calculated Property
Cp,gas	353.61	J/mol×K	659.53	Joback Calculated Property
Cp,gas	362.67	J/mol×K	693.64	Joback Calculated Property
Cp,gas	371.01	J/mol×K	727.75	Joback Calculated Property
Cp,gas	378.67	J/mol×K	761.86	Joback Calculated Property

Pressure Dependent Properties

Similar Compounds

Find more compounds similar to 1,3-Butanedione, 4,4,4-trifluoro-1-phenyl-.

Sources

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

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