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

InChI

InChI=1S/C26H39F3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-31-25(30)20-19-23-17-16-18-24(22-23)26(27,28)29/h16-20,22H,2-15,21H2,1H3/b20-19+

InChI Key

MQBGUHUKOSBORD-FMQUCBEESA-N

Formula

C26H39F3O2

SMILES

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

Molecular Weight¹

440.58

• 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	1.0866		Relay (1.0) Calculated Property
ΔfG°	-464.47	kJ/mol	Joback Calculated Property
ΔfH°gas	-1193.68	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	61.56	kJ/mol	Joback Calculated Property
ΔvapH°	115.67	kJ/mol	Relay (1.0) Calculated Property
IE	9.41	eV	Relay (1.0) Calculated Property
log10WS	-8.62		Relay (1.0) Calculated Property
logPoct/wat	8.743		Crippen Calculated Property
McVol	361.890	ml/mol	McGowan Calculated Property
Pc	856.97	kPa	Joback Calculated Property
Inp	[2816.00; 2816.00]
Inp	2816.00		NIST
Inp	2816.00		NIST
Tboil	669.55	K	Relay (1.0) Calculated Property
Tc	853.81	K	Relay (1.0) Calculated Property
Tfus	331.14	K	Relay (1.0) Calculated Property
Vc	1.339	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1186.87; 1284.08]	J/mol×K	[900.97; 1103.05]
Cp,gas	1186.87	J/mol×K	900.97	Joback Calculated Property
Cp,gas	1205.57	J/mol×K	934.65	Joback Calculated Property
Cp,gas	1223.15	J/mol×K	968.33	Joback Calculated Property
Cp,gas	1239.71	J/mol×K	1002.01	Joback Calculated Property
Cp,gas	1255.32	J/mol×K	1035.69	Joback Calculated Property
Cp,gas	1270.08	J/mol×K	1069.37	Joback Calculated Property
Cp,gas	1284.08	J/mol×K	1103.05	Joback Calculated Property

Similar Compounds

Find more compounds similar to trans-3-(Trifluoromethyl)cinnamic acid, hexadecyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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