Chemical Properties of 3',5'-BIS(TRIFLUOROMETHYL)ACETOPHENONE

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

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_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• 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
ΔfH°gas	-1398.36	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	20.17	kJ/mol	Joback Calculated Property
IE	9.90	eV	Relay (1.0) Calculated Property
logPoct/wat	3.927		Crippen Calculated Property
McVol	140.190	ml/mol	McGowan Calculated Property
Tboil	463.49	K	Relay (1.0) Calculated Property
Tfus	374.74	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

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

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.