Chemical Properties of 2-Trifluoromethylbenzoic acid, tridec-2-ynyl ester

InChI

InChI=1S/C21H27F3O2/c1-2-3-4-5-6-7-8-9-10-11-14-17-26-20(25)18-15-12-13-16-19(18)21(22,23)24/h12-13,15-16H,2-10,17H2,1H3

InChI Key

SPQCFJZNQSAOPI-UHFFFAOYSA-N

Formula

C21H27F3O2

SMILES

CCCCCCCCCCC#CCOC(=O)c1ccccc1C(F)(F)F

Molecular Weight¹

368.43

• 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	0.8562		Relay (1.0) Calculated Property
ΔfG°	-383.99	kJ/mol	Joback Calculated Property
ΔfH°gas	-900.18	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	51.53	kJ/mol	Joback Calculated Property
ΔvapH°	98.70	kJ/mol	Relay (1.0) Calculated Property
IE	9.24	eV	Relay (1.0) Calculated Property
log10WS	-7.15		Relay (1.0) Calculated Property
logPoct/wat	6.396		Crippen Calculated Property
McVol	287.140	ml/mol	McGowan Calculated Property
Pc	1250.38	kPa	Joback Calculated Property
Inp	[2263.00; 2263.00]
Inp	2263.00		NIST
Inp	2263.00		NIST
Tboil	607.89	K	Relay (1.0) Calculated Property
Tc	816.01	K	Relay (1.0) Calculated Property
Tfus	285.33	K	Relay (1.0) Calculated Property
Vc	1.048	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[860.49; 945.36]	J/mol×K	[791.41; 986.06]
Cp,gas	860.49	J/mol×K	791.41	Joback Calculated Property
Cp,gas	877.00	J/mol×K	823.85	Joback Calculated Property
Cp,gas	892.50	J/mol×K	856.29	Joback Calculated Property
Cp,gas	907.03	J/mol×K	888.74	Joback Calculated Property
Cp,gas	920.65	J/mol×K	921.18	Joback Calculated Property
Cp,gas	933.41	J/mol×K	953.62	Joback Calculated Property
Cp,gas	945.36	J/mol×K	986.06	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2-Trifluoromethylbenzoic acid, tridec-2-ynyl ester.

Sources

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

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