Chemical Properties of trans-3-Trifluoromethylcinnamic acid, pent-2-en-4-ynyl ester

InChI

InChI=1S/C15H11F3O2/c1-2-3-4-10-20-14(19)9-8-12-6-5-7-13(11-12)15(16,17)18/h1,3-9,11H,10H2/b4-3?,9-8+

InChI Key

CNVWOAKTWOKNJV-UCNKFEGYSA-N

Formula

C15H11F3O2

SMILES

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

Molecular Weight¹

280.24

• 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	0.5003		Relay (1.0) Calculated Property
ΔfG°	-253.80	kJ/mol	Joback Calculated Property
ΔfH°gas	-622.08	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	36.25	kJ/mol	Joback Calculated Property
ΔvapH°	79.44	kJ/mol	Relay (1.0) Calculated Property
IE	9.19	eV	Relay (1.0) Calculated Property
log10WS	-4.70		Relay (1.0) Calculated Property
logPoct/wat	3.451		Crippen Calculated Property
McVol	194.000	ml/mol	McGowan Calculated Property
Pc	2143.35	kPa	Joback Calculated Property
Inp	[1749.00; 1749.00]
Inp	1749.00		NIST
Inp	1749.00		NIST
Tboil	555.39	K	Relay (1.0) Calculated Property
Tc	760.74	K	Relay (1.0) Calculated Property
Tfus	344.75	K	Relay (1.0) Calculated Property
Vc	0.640	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[485.28; 550.51]	J/mol×K	[643.57; 853.82]
Cp,gas	485.28	J/mol×K	643.57	Joback Calculated Property
Cp,gas	498.27	J/mol×K	678.61	Joback Calculated Property
Cp,gas	510.31	J/mol×K	713.65	Joback Calculated Property
Cp,gas	521.47	J/mol×K	748.69	Joback Calculated Property
Cp,gas	531.84	J/mol×K	783.74	Joback Calculated Property
Cp,gas	541.49	J/mol×K	818.78	Joback Calculated Property
Cp,gas	550.51	J/mol×K	853.82	Joback Calculated Property

Similar Compounds

Find more compounds similar to trans-3-Trifluoromethylcinnamic acid, pent-2-en-4-ynyl ester.

Sources

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

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