Chemical Properties of Acetic acid, trifluoro-, phenyl ester (CAS 500-73-2)

InChI

InChI=1S/C8H5F3O2/c9-8(10,11)7(12)13-6-4-2-1-3-5-6/h1-5H

InChI Key

DVCMYAIUSOSIQP-UHFFFAOYSA-N

Formula

C8H5F3O2

SMILES

O=C(Oc1ccccc1)C(F)(F)F

Molecular Weight¹

190.12

CAS

500-73-2

Other Names

• Phenyl trifluoroacetate

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• I_np : Non-polar retention indices.
• 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
ΔfH°gas	-872.02	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	16.71	kJ/mol	Joback Calculated Property
ΔvapH°	51.52	kJ/mol	Relay (1.0) Calculated Property
IE	9.35	eV	Relay (1.0) Calculated Property
log10WS	-1.64		Relay (1.0) Calculated Property
logPoct/wat	2.154		Crippen Calculated Property
McVol	112.570	ml/mol	McGowan Calculated Property
Inp	[859.00; 859.00]
Inp	859.00		NIST
Inp	859.00		NIST
Tboil	421.16	K	Relay (1.0) Calculated Property
Tfus	257.82	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[157.41; 344.32]	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			-1.90800e+01
Coefficient B			7.91300e-01
Coefficient C			-5.69000e-04
Coefficient D			1.41100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	157.41	J/mol×K	273.00	Calculated Property
Cp,gas	195.90	J/mol×K	353.78	Calculated Property
Cp,gas	228.91	J/mol×K	434.56	Calculated Property
Cp,gas	256.91	J/mol×K	515.33	Calculated Property
Cp,gas	280.32	J/mol×K	596.11	Calculated Property
Cp,gas	299.60	J/mol×K	676.89	Calculated Property
Cp,gas	315.19	J/mol×K	757.67	Calculated Property
Cp,gas	327.55	J/mol×K	838.44	Calculated Property
Cp,gas	337.11	J/mol×K	919.22	Calculated Property
Cp,gas	344.32	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Acetic acid, trifluoro-, phenyl ester.

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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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