Chemical Properties of 4-(Ttifluoromethyl)benzoic acid, 2,6-dimethylnon-1-en-3-yn-5-yl ester

InChI

InChI=1S/C19H21F3O2/c1-5-6-14(4)17(12-7-13(2)3)24-18(23)15-8-10-16(11-9-15)19(20,21)22/h8-11,14,17H,2,5-6H2,1,3-4H3

InChI Key

DLRUOGRKJYEPAF-UHFFFAOYSA-N

Formula

C19H21F3O2

SMILES

C=C(C)C#CC(OC(=O)c1ccc(C(F)(F)F)cc1)C(C)CCC

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°	-326.42	kJ/mol	Joback Calculated Property
ΔfH°gas	-674.93	kJ/mol	Joback Calculated Property
ΔfusH°	36.72	kJ/mol	Joback Calculated Property
ΔvapH°	67.02	kJ/mol	Joback Calculated Property
log10WS	-6.52		Crippen Calculated Property
logPoct/wat	5.247		Crippen Calculated Property
McVol	254.660	ml/mol	McGowan Calculated Property
Pc	1510.50	kPa	Joback Calculated Property
Inp	[1780.00; 1780.00]
Inp	1780.00		NIST
Inp	1780.00		NIST
Tboil	741.33	K	Joback Calculated Property
Tc	947.92	K	Joback Calculated Property
Tfus	479.56	K	Joback Calculated Property
Vc	0.991	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[721.85; 803.66]	J/mol×K	[741.33; 947.92]
Cp,gas	721.85	J/mol×K	741.33	Joback Calculated Property
Cp,gas	737.97	J/mol×K	775.76	Joback Calculated Property
Cp,gas	753.02	J/mol×K	810.19	Joback Calculated Property
Cp,gas	767.05	J/mol×K	844.62	Joback Calculated Property
Cp,gas	780.13	J/mol×K	879.06	Joback Calculated Property
Cp,gas	792.32	J/mol×K	913.49	Joback Calculated Property
Cp,gas	803.66	J/mol×K	947.92	Joback Calculated Property

Similar Compounds

Find more compounds similar to 4-(Ttifluoromethyl)benzoic acid, 2,6-dimethylnon-1-en-3-yn-5-yl ester.

Sources

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

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