Chemical Properties of trans-3-Trifluoromethylcinnamic acid, 2,7-dimethyloct-7-en-5-yn-4-yl ester

InChI

InChI=1S/C20H21F3O2/c1-14(2)8-10-18(12-15(3)4)25-19(24)11-9-16-6-5-7-17(13-16)20(21,22)23/h5-7,9,11,13,15,18H,1,12H2,2-4H3/b11-9+

InChI Key

SHHAYAGTYIIKAS-PKNBQFBNSA-N

Formula

C20H21F3O2

SMILES

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

Molecular Weight¹

350.37

• 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	0.6012		Relay (1.0) Calculated Property
ΔfG°	-237.78	kJ/mol	Joback Calculated Property
ΔfH°gas	-730.57	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	39.51	kJ/mol	Joback Calculated Property
ΔvapH°	86.14	kJ/mol	Relay (1.0) Calculated Property
IE	8.93	eV	Relay (1.0) Calculated Property
log10WS	-6.09		Relay (1.0) Calculated Property
logPoct/wat	5.256		Crippen Calculated Property
McVol	264.450	ml/mol	McGowan Calculated Property
Pc	1460.13	kPa	Joback Calculated Property
Inp	[2023.00; 2023.00]
Inp	2023.00		NIST
Inp	2023.00		NIST
Tboil	584.89	K	Relay (1.0) Calculated Property
Tc	790.19	K	Relay (1.0) Calculated Property
Tfus	336.15	K	Relay (1.0) Calculated Property
Vc	0.906	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[753.18; 834.02]	J/mol×K	[768.37; 979.33]
Cp,gas	753.18	J/mol×K	768.37	Joback Calculated Property
Cp,gas	769.04	J/mol×K	803.53	Joback Calculated Property
Cp,gas	783.84	J/mol×K	838.69	Joback Calculated Property
Cp,gas	797.66	J/mol×K	873.85	Joback Calculated Property
Cp,gas	810.58	J/mol×K	909.01	Joback Calculated Property
Cp,gas	822.67	J/mol×K	944.17	Joback Calculated Property
Cp,gas	834.02	J/mol×K	979.33	Joback Calculated Property

Similar Compounds

Find more compounds similar to trans-3-Trifluoromethylcinnamic acid, 2,7-dimethyloct-7-en-5-yn-4-yl ester.

Sources

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

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