Chemical Properties of trans-(3-Trifluoromethyl)cinnamic acid, 1-adamantylmethyl ester

InChI

InChI=1S/C21H23F3O2/c22-21(23,24)18-3-1-2-14(9-18)4-5-19(25)26-13-20-10-15-6-16(11-20)8-17(7-15)12-20/h1-5,9,15-17H,6-8,10-13H2/b5-4+

InChI Key

ANIWTKAOBMFSNQ-SNAWJCMRSA-N

Formula

C21H23F3O2

SMILES

O=C(C=Cc1cccc(C(F)(F)F)c1)OCC12CC3CC(CC(C3)C1)C2

Molecular Weight¹

364.40

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, 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	[831.96; 940.88]	J/mol×K	[788.76; 1009.10]
Cp,gas	831.96	J/mol×K	788.76	Joback Calculated Property
Cp,gas	851.05	J/mol×K	825.48	Joback Calculated Property
Cp,gas	869.42	J/mol×K	862.21	Joback Calculated Property
Cp,gas	887.34	J/mol×K	898.93	Joback Calculated Property
Cp,gas	905.05	J/mol×K	935.65	Joback Calculated Property
Cp,gas	922.81	J/mol×K	972.37	Joback Calculated Property
Cp,gas	940.88	J/mol×K	1009.10	Joback Calculated Property

Similar Compounds

Find more compounds similar to trans-(3-Trifluoromethyl)cinnamic acid, 1-adamantylmethyl 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

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