Chemical Properties of 3-CF3-C6H4-COOCH3

InChI

InChI=1S/C9H7F3O2/c1-14-8(13)6-2-4-7(5-3-6)9(10,11)12/h2-5H,1H3

InChI Key

VAZWXPJOOFSNLB-UHFFFAOYSA-N

Formula

C9H7F3O2

SMILES

COC(=O)c1ccc(C(F)(F)F)cc1

Molecular Weight¹

204.15

• 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_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	0.4852		Relay (1.0) Calculated Property
PAff	827.50	kJ/mol	NIST
BasG	796.50	kJ/mol	NIST
EA	[0.72; 0.75]	eV
EA	0.75 ± 0.09	eV	NIST
EA	0.72 ± 0.09	eV	NIST
ΔfH°gas	-937.02	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	18.91	kJ/mol	Joback Calculated Property
ΔvapH°	62.92	kJ/mol	Relay (1.0) Calculated Property
IE	10.03	eV	Relay (1.0) Calculated Property
log10WS	-2.93		Relay (1.0) Calculated Property
logPoct/wat	2.492		Crippen Calculated Property
McVol	126.660	ml/mol	McGowan Calculated Property
Pc	2838.39	kPa	Joback Calculated Property
Tboil	471.37	K	Relay (1.0) Calculated Property
Tc	665.54	K	Relay (1.0) Calculated Property
Tfus	287.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Vc	0.463	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[181.17; 392.87]	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			-5.69000e+00
Coefficient B			8.26820e-01
Coefficient C			-5.56360e-04
Coefficient D			1.28100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	181.17	J/mol×K	273.00	Calculated Property
Cp,gas	222.86	J/mol×K	353.78	Calculated Property
Cp,gas	259.06	J/mol×K	434.56	Calculated Property
Cp,gas	290.18	J/mol×K	515.33	Calculated Property
Cp,gas	316.62	J/mol×K	596.11	Calculated Property
Cp,gas	338.79	J/mol×K	676.89	Calculated Property
Cp,gas	357.10	J/mol×K	757.67	Calculated Property
Cp,gas	371.94	J/mol×K	838.44	Calculated Property
Cp,gas	383.73	J/mol×K	919.22	Calculated Property
Cp,gas	392.87	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 3-CF3-C6H4-COOCH3.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0)
• 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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
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