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

InChI

InChI=1S/C27H41F3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-32-26(31)21-20-24-18-17-19-25(23-24)27(28,29)30/h17-21,23H,2-16,22H2,1H3/b21-20+

InChI Key

PJHBINDYCZVCPL-QZQOTICOSA-N

Formula

C27H41F3O2

SMILES

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

Molecular Weight¹

454.61

• 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).
• 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
ΔfG°	-456.05	kJ/mol	Joback Calculated Property
ΔfH°gas	-1100.21	kJ/mol	Joback Calculated Property
ΔfusH°	64.15	kJ/mol	Joback Calculated Property
ΔvapH°	84.00	kJ/mol	Joback Calculated Property
log10WS	-9.80		Crippen Calculated Property
logPoct/wat	9.133		Crippen Calculated Property
McVol	375.980	ml/mol	McGowan Calculated Property
Pc	810.76	kPa	Joback Calculated Property
Inp	[2706.90; 2706.90]
Inp	2706.90		NIST
Inp	2706.90		NIST
Tboil	923.85	K	Joback Calculated Property
Tc	1131.41	K	Joback Calculated Property
Tfus	504.26	K	Joback Calculated Property
Vc	1.486	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1249.51; 1349.49]	J/mol×K	[923.85; 1131.41]
Cp,gas	1249.51	J/mol×K	923.85	Joback Calculated Property
Cp,gas	1268.75	J/mol×K	958.44	Joback Calculated Property
Cp,gas	1286.83	J/mol×K	993.04	Joback Calculated Property
Cp,gas	1303.85	J/mol×K	1027.63	Joback Calculated Property
Cp,gas	1319.90	J/mol×K	1062.22	Joback Calculated Property
Cp,gas	1335.09	J/mol×K	1096.81	Joback Calculated Property
Cp,gas	1349.49	J/mol×K	1131.41	Joback Calculated Property

Similar Compounds

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

Sources

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

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