Chemical Properties of 2-Trifluoromethylbenzoic acid, oct-3-en-2-yl ester

InChI

InChI=1S/C16H19F3O2/c1-3-4-5-6-9-12(2)21-15(20)13-10-7-8-11-14(13)16(17,18)19/h6-12H,3-5H2,1-2H3/b9-6+

InChI Key

HSVKKFDNJAQXQX-RMKNXTFCSA-N

Formula

C16H19F3O2

SMILES

CCCCC=CC(C)OC(=O)c1ccccc1C(F)(F)F

Molecular Weight¹

300.32

• 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	0.6205		Relay (1.0) Calculated Property
ΔfG°	-551.11	kJ/mol	Joback Calculated Property
ΔfH°gas	-1025.70	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	32.14	kJ/mol	Joback Calculated Property
ΔvapH°	74.27	kJ/mol	Relay (1.0) Calculated Property
IE	9.24	eV	Relay (1.0) Calculated Property
log10WS	-4.95		Relay (1.0) Calculated Property
logPoct/wat	4.997		Crippen Calculated Property
McVol	220.990	ml/mol	McGowan Calculated Property
Pc	1668.70	kPa	Joback Calculated Property
Inp	[1655.00; 1655.00]
Inp	1655.00		NIST
Inp	1655.00		NIST
Tboil	536.47	K	Relay (1.0) Calculated Property
Tc	731.62	K	Relay (1.0) Calculated Property
Tfus	252.78	K	Relay (1.0) Calculated Property
Vc	0.794	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[604.56; 683.46]	J/mol×K	[671.73; 864.38]
Cp,gas	604.56	J/mol×K	671.73	Joback Calculated Property
Cp,gas	619.90	J/mol×K	703.84	Joback Calculated Property
Cp,gas	634.30	J/mol×K	735.95	Joback Calculated Property
Cp,gas	647.81	J/mol×K	768.05	Joback Calculated Property
Cp,gas	660.47	J/mol×K	800.16	Joback Calculated Property
Cp,gas	672.33	J/mol×K	832.27	Joback Calculated Property
Cp,gas	683.46	J/mol×K	864.38	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2-Trifluoromethylbenzoic acid, oct-3-en-2-yl ester.

Sources

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

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