Chemical Properties of trans-(3-trifluoromethyl)cinnamin acid, dodec-9-ynyl ester

InChI

InChI=1S/C22H27F3O2/c1-2-3-4-5-6-7-8-9-10-11-17-27-21(26)16-15-19-13-12-14-20(18-19)22(23,24)25/h12-16,18H,2,5-11,17H2,1H3/b16-15-

InChI Key

KYDKOUVIBMAFFL-FOCLMDBBSA-N

Formula

C22H27F3O2

SMILES

CCC#CCCCCCCCCOC(=O)/C=C/c1cccc(C(F)(F)F)c1

Molecular Weight¹

380.45

• 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°	54.32	kJ/mol	Joback Calculated Property
IE	8.87	eV	Relay (1.0) Calculated Property
logPoct/wat	6.406		Crippen Calculated Property
McVol	296.930	ml/mol	McGowan Calculated Property
Inp	[2399.90; 2399.90]
Inp	2399.90		NIST
Inp	2399.90		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	[893.29; 977.59]	J/mol×K	[818.45; 1017.73]
Cp,gas	893.29	J/mol×K	818.45	Joback Calculated Property
Cp,gas	909.59	J/mol×K	851.66	Joback Calculated Property
Cp,gas	924.90	J/mol×K	884.88	Joback Calculated Property
Cp,gas	939.28	J/mol×K	918.09	Joback Calculated Property
Cp,gas	952.82	J/mol×K	951.30	Joback Calculated Property
Cp,gas	965.57	J/mol×K	984.51	Joback Calculated Property
Cp,gas	977.59	J/mol×K	1017.73	Joback Calculated Property

Similar Compounds

Find more compounds similar to trans-(3-trifluoromethyl)cinnamin acid, dodec-9-ynyl 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.