Chemical Properties of Acetic acid, trifluoro-, 3-methylphenyl ester (CAS 1736-09-0)

InChI

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

InChI Key

FXNFSBCSHQEHSB-UHFFFAOYSA-N

Formula

C9H7F3O2

SMILES

Cc1cccc(OC(=O)C(F)(F)F)c1

Molecular Weight¹

204.15

CAS

1736-09-0

Other Names

• 3-Methylphenyl trifluoroacetate
• Acetic acid, trifluoro-, m-tolyl ester
• Trifluoroacetic acid, 3-methylphenyl ester
• Trifluoroacetic acid, 3-tolyl ester

• 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 a given temperature (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_vap : Vapor pressure (kPa).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[284.63; 342.69]	J/mol×K	[507.85; 706.00]
Cp,gas	284.63	J/mol×K	507.85	Joback Calculated Property
Cp,gas	295.99	J/mol×K	540.87	Joback Calculated Property
Cp,gas	306.64	J/mol×K	573.90	Joback Calculated Property
Cp,gas	316.61	J/mol×K	606.92	Joback Calculated Property
Cp,gas	325.92	J/mol×K	639.95	Joback Calculated Property
Cp,gas	334.60	J/mol×K	672.97	Joback Calculated Property
Cp,gas	342.69	J/mol×K	706.00	Joback Calculated Property
ΔvapH	47.40	kJ/mol	401.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[329.93; 465.96]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.61363e+01
Coefficient B			-4.64500e+03
Coefficient C			-3.68500e+01
Temperature range, min.			329.93
Temperature range, max.			465.96
Pvap	1.33	kPa	329.93	Calculated Property
Pvap	2.90	kPa	345.04	Calculated Property
Pvap	5.87	kPa	360.16	Calculated Property
Pvap	11.14	kPa	375.27	Calculated Property
Pvap	20.04	kPa	390.39	Calculated Property
Pvap	34.34	kPa	405.50	Calculated Property
Pvap	56.41	kPa	420.62	Calculated Property
Pvap	89.23	kPa	435.73	Calculated Property
Pvap	136.50	kPa	450.85	Calculated Property
Pvap	202.66	kPa	465.96	Calculated Property

Similar Compounds

Find more compounds similar to Acetic acid, trifluoro-, 3-methylphenyl 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
• The Yaws Handbook of Vapor Pressure

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