Chemical Properties of trans-3-Trifluoromethylcinnamic acid, hex-4-yn-3-yl ester

InChI

InChI=1S/C16H15F3O2/c1-3-6-14(4-2)21-15(20)10-9-12-7-5-8-13(11-12)16(17,18)19/h5,7-11,14H,4H2,1-2H3/b10-9+

InChI Key

CTKLGNPYFDQMQP-MDZDMXLPSA-N

Formula

C16H15F3O2

SMILES

CC#CC(CC)OC(=O)C=Cc1cccc(C(F)(F)F)c1

Molecular Weight¹

296.28

• 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°	-348.31	kJ/mol	Joback Calculated Property
ΔfH°gas	-606.15	kJ/mol	Joback Calculated Property
ΔfusH°	35.26	kJ/mol	Joback Calculated Property
ΔvapH°	61.28	kJ/mol	Joback Calculated Property
log10WS	-5.10		Crippen Calculated Property
logPoct/wat	4.064		Crippen Calculated Property
McVol	212.390	ml/mol	McGowan Calculated Property
Pc	1910.24	kPa	Joback Calculated Property
Inp	[1784.00; 1784.00]
Inp	1784.00		NIST
Inp	1784.00		NIST
Tboil	680.73	K	Joback Calculated Property
Tc	892.74	K	Joback Calculated Property
Tfus	471.39	K	Joback Calculated Property
Vc	0.827	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[560.61; 635.01]	J/mol×K	[680.73; 892.74]
Cp,gas	560.61	J/mol×K	680.73	Joback Calculated Property
Cp,gas	575.31	J/mol×K	716.07	Joback Calculated Property
Cp,gas	589.01	J/mol×K	751.40	Joback Calculated Property
Cp,gas	601.77	J/mol×K	786.74	Joback Calculated Property
Cp,gas	613.65	J/mol×K	822.07	Joback Calculated Property
Cp,gas	624.71	J/mol×K	857.41	Joback Calculated Property
Cp,gas	635.01	J/mol×K	892.74	Joback Calculated Property

Similar Compounds

Find more compounds similar to trans-3-Trifluoromethylcinnamic acid, hex-4-yn-3-yl ester.

Sources

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

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