Chemical Properties of trans-(3-Trifluoromethyl)cinnamic acid, 2-adamantyl ester

InChI

InChI=1S/C20H21F3O2/c21-20(22,23)17-3-1-2-12(11-17)4-5-18(24)25-19-15-7-13-6-14(9-15)10-16(19)8-13/h1-5,11,13-16,19H,6-10H2/b5-4+

InChI Key

JKVWNHCROYFDQC-SNAWJCMRSA-N

Formula

C20H21F3O2

SMILES

O=C(C=Cc1cccc(C(F)(F)F)c1)OC1C2CC3CC(C2)CC1C3

Molecular Weight¹

350.37

• 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

Property	Value	Unit	Source
ΔfusH°	42.05	kJ/mol	Joback Calculated Property
IE	9.08	eV	Relay (1.0) Calculated Property
logPoct/wat	5.087		Crippen Calculated Property
McVol	244.770	ml/mol	McGowan Calculated Property
Inp	[2318.70; 2318.70]
Inp	2318.70		NIST
Inp	2318.70		NIST

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	[782.15; 876.16]	J/mol×K	[760.97; 977.72]
Cp,gas	782.15	J/mol×K	760.97	Joback Calculated Property
Cp,gas	800.62	J/mol×K	797.09	Joback Calculated Property
Cp,gas	817.77	J/mol×K	833.22	Joback Calculated Property
Cp,gas	833.75	J/mol×K	869.34	Joback Calculated Property
Cp,gas	848.71	J/mol×K	905.47	Joback Calculated Property
Cp,gas	862.80	J/mol×K	941.59	Joback Calculated Property
Cp,gas	876.16	J/mol×K	977.72	Joback Calculated Property

Similar Compounds

Find more compounds similar to trans-(3-Trifluoromethyl)cinnamic acid, 2-adamantyl 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.
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