Chemical Properties of trans-(3-Trifluoromethyl)cinnamin acid, 4-hexadecyl ester

InChI

InChI=1S/C26H39F3O2/c1-3-5-6-7-8-9-10-11-12-13-18-24(15-4-2)31-25(30)20-19-22-16-14-17-23(21-22)26(27,28)29/h14,16-17,19-21,24H,3-13,15,18H2,1-2H3/b20-19+

InChI Key

LBDQLZSHJQWBDI-FMQUCBEESA-N

Formula

C26H39F3O2

SMILES

CCCCCCCCCCCCC(CCC)OC(=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	1.0337		Relay (1.0) Calculated Property
ΔfG°	-466.91	kJ/mol	Joback Calculated Property
ΔfH°gas	-1209.38	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	58.04	kJ/mol	Joback Calculated Property
ΔvapH°	111.77	kJ/mol	Relay (1.0) Calculated Property
IE	9.29	eV	Relay (1.0) Calculated Property
log10WS	-8.42		Relay (1.0) Calculated Property
logPoct/wat	8.742		Crippen Calculated Property
McVol	361.890	ml/mol	McGowan Calculated Property
Pc	861.00	kPa	Joback Calculated Property
Inp	[2515.10; 2515.10]
Inp	2515.10		NIST
Inp	2515.10		NIST
Tboil	662.28	K	Relay (1.0) Calculated Property
Tc	843.49	K	Relay (1.0) Calculated Property
Tfus	310.38	K	Relay (1.0) Calculated Property
Vc	1.321	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1187.31; 1284.19]	J/mol×K	[900.53; 1102.64]
Cp,gas	1187.31	J/mol×K	900.53	Joback Calculated Property
Cp,gas	1205.98	J/mol×K	934.22	Joback Calculated Property
Cp,gas	1223.53	J/mol×K	967.90	Joback Calculated Property
Cp,gas	1240.04	J/mol×K	1001.59	Joback Calculated Property
Cp,gas	1255.60	J/mol×K	1035.27	Joback Calculated Property
Cp,gas	1270.29	J/mol×K	1068.96	Joback Calculated Property
Cp,gas	1284.19	J/mol×K	1102.64	Joback Calculated Property

Similar Compounds

Find more compounds similar to trans-(3-Trifluoromethyl)cinnamin acid, 4-hexadecyl ester.

Sources

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

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