Chemical Properties of trans-3-Trifluoromethylcinnamic acid, 2-methyloct-5-yn-4-yl ester

InChI

InChI=1S/C19H21F3O2/c1-4-5-9-17(12-14(2)3)24-18(23)11-10-15-7-6-8-16(13-15)19(20,21)22/h6-8,10-11,13-14,17H,4,12H2,1-3H3/b11-10+

InChI Key

KOUQIAYYVYVQOJ-ZHACJKMWSA-N

Formula

C19H21F3O2

SMILES

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

Molecular Weight¹

338.36

• 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°	-325.49	kJ/mol	Joback Calculated Property
ΔfH°gas	-673.35	kJ/mol	Joback Calculated Property
ΔfusH°	39.51	kJ/mol	Joback Calculated Property
ΔvapH°	67.57	kJ/mol	Joback Calculated Property
log10WS	-6.11		Crippen Calculated Property
logPoct/wat	5.090		Crippen Calculated Property
McVol	254.660	ml/mol	McGowan Calculated Property
Pc	1516.39	kPa	Joback Calculated Property
Inp	[1976.00; 1976.00]
Inp	1976.00		NIST
Inp	1976.00		NIST
Tboil	748.93	K	Joback Calculated Property
Tc	956.37	K	Joback Calculated Property
Tfus	490.20	K	Joback Calculated Property
Vc	0.989	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[723.01; 804.25]	J/mol×K	[748.93; 956.37]
Cp,gas	723.01	J/mol×K	748.93	Joback Calculated Property
Cp,gas	738.95	J/mol×K	783.50	Joback Calculated Property
Cp,gas	753.84	J/mol×K	818.08	Joback Calculated Property
Cp,gas	767.75	J/mol×K	852.65	Joback Calculated Property
Cp,gas	780.75	J/mol×K	887.22	Joback Calculated Property
Cp,gas	792.89	J/mol×K	921.80	Joback Calculated Property
Cp,gas	804.25	J/mol×K	956.37	Joback Calculated Property

Similar Compounds

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

Sources

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

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