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=Cc1cccc(C(F)(F)F)c1

Molecular Weight¹

380.44

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.8159		Relay (1.0) Calculated Property
ΔfG°	-295.35	kJ/mol	Joback Calculated Property
ΔfH°gas	-855.30	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	54.32	kJ/mol	Joback Calculated Property
ΔvapH°	98.96	kJ/mol	Relay (1.0) Calculated Property
IE	8.86	eV	Relay (1.0) Calculated Property
log10WS	-7.04		Relay (1.0) Calculated Property
logPoct/wat	6.406		Crippen Calculated Property
McVol	296.930	ml/mol	McGowan Calculated Property
Pc	1212.36	kPa	Joback Calculated Property
Inp	[2399.90; 2399.90]
Inp	2399.90		NIST
Inp	2399.90		NIST
Tboil	630.27	K	Relay (1.0) Calculated Property
Tc	839.25	K	Relay (1.0) Calculated Property
Tfus	325.96	K	Relay (1.0) Calculated Property
Vc	1.053	m3/kmol	Relay (1.0) Calculated Property

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)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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