Chemical Properties of 3',5'-Bis(trifluoromethyl)acetophenone (CAS 30071-93-3)

InChI

InChI=1S/C10H6F6O/c1-5(17)6-2-7(9(11,12)13)4-8(3-6)10(14,15)16/h2-4H,1H3

InChI Key

MCYCSIKSZLARBD-UHFFFAOYSA-N

Formula

C10H6F6O

SMILES

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

Molecular Weight¹

256.14

CAS

30071-93-3

Other Names

• 3,5-Bis(trifluoromethyl)acetophenone
• 3,5-di(Trifluoromethyl)acetophenone
• Ethanone, 1-[3,5-bis(trifluoromethyl)phenyl]-
• 1-[3,5-bis(trifluoromethyl)phenyl]ethan-1-one

• 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	[1.12; 1.15]	eV
EA	1.15 ± 0.09	eV	NIST
EA	1.12 ± 0.09	eV	NIST
ΔfG°	-1165.63	kJ/mol	Joback Calculated Property
ΔfH°gas	-1342.88	kJ/mol	Joback Calculated Property
ΔfusH°	20.17	kJ/mol	Joback Calculated Property
ΔvapH°	40.71	kJ/mol	Joback Calculated Property
log10WS	-4.34		Crippen Calculated Property
logPoct/wat	3.927		Crippen Calculated Property
McVol	140.190	ml/mol	McGowan Calculated Property
Pc	2388.85	kPa	Joback Calculated Property
Tboil	507.87	K	Joback Calculated Property
Tc	689.32	K	Joback Calculated Property
Tfus	312.23	K	Joback Calculated Property
Vc	0.580	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[333.05; 390.52]	J/mol×K	[507.87; 689.32]
Cp,gas	333.05	J/mol×K	507.87	Joback Calculated Property
Cp,gas	344.47	J/mol×K	538.11	Joback Calculated Property
Cp,gas	355.10	J/mol×K	568.35	Joback Calculated Property
Cp,gas	364.98	J/mol×K	598.59	Joback Calculated Property
Cp,gas	374.15	J/mol×K	628.83	Joback Calculated Property
Cp,gas	382.65	J/mol×K	659.08	Joback Calculated Property
Cp,gas	390.52	J/mol×K	689.32	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3',5'-Bis(trifluoromethyl)acetophenone.

Sources

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

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