Chemical Properties of 3'-(Trifluoromethyl)acetophenone (CAS 349-76-8)

InChI

InChI=1S/C9H7F3O/c1-6(13)7-3-2-4-8(5-7)9(10,11)12/h2-5H,1H3

InChI Key

ABXGMGUHGLQMAW-UHFFFAOYSA-N

Formula

C9H7F3O

SMILES

CC(=O)c1cccc(C(F)(F)F)c1

Molecular Weight¹

188.15

CAS

349-76-8

Other Names

• 3-Trifluoromethylacetophenone
• m-Trifluoromethylacetophenone
• 3-Trifludromethylacetophenone
• Ethanone, 1-[3-(trifluoromethyl)phenyl]-
• 3-CF3-C6H4-COCH3

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• 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).
• 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_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	0.4293		Relay (1.0) Calculated Property
PAff	835.60	kJ/mol	NIST
BasG	803.70	kJ/mol	NIST
EA	[0.66; 0.77]	eV
EA	0.77 ± 0.09	eV	NIST
EA	0.66 ± 0.01	eV	NIST
ΔfG°	-582.83	kJ/mol	Joback Calculated Property
ΔfH°gas	-767.77	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	16.14	kJ/mol	Joback Calculated Property
ΔvapH°	58.38	kJ/mol	Relay (1.0) Calculated Property
IE	9.83	eV	Relay (1.0) Calculated Property
log10WS	-2.39		Relay (1.0) Calculated Property
logPoct/wat	2.908		Crippen Calculated Property
McVol	120.790	ml/mol	McGowan Calculated Property
Pc	3022.28	kPa	Joback Calculated Property
Tboil	472.00 ± 1.00	K	NIST
Tc	671.25	K	Relay (1.0) Calculated Property
Tfus	298.47	K	Relay (1.0) Calculated Property
Vc	0.442	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[165.76; 373.78]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-2.37400e+01
Coefficient B			8.53620e-01
Coefficient C			-6.32260e-04
Coefficient D			1.76160e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	165.76	J/mol×K	273.00	Calculated Property
Cp,gas	206.92	J/mol×K	353.78	Calculated Property
Cp,gas	242.27	J/mol×K	434.56	Calculated Property
Cp,gas	272.36	J/mol×K	515.33	Calculated Property
Cp,gas	297.76	J/mol×K	596.11	Calculated Property
Cp,gas	319.01	J/mol×K	676.89	Calculated Property
Cp,gas	336.68	J/mol×K	757.67	Calculated Property
Cp,gas	351.33	J/mol×K	838.44	Calculated Property
Cp,gas	363.51	J/mol×K	919.22	Calculated Property
Cp,gas	373.78	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 3'-(Trifluoromethyl)acetophenone.

Sources

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

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