Chemical Properties of 3-Trifluoromethylbenzoic acid, 2-methylpentyl ester

InChI

InChI=1S/C14H17F3O2/c1-3-5-10(2)9-19-13(18)11-6-4-7-12(8-11)14(15,16)17/h4,6-8,10H,3,5,9H2,1-2H3

InChI Key

ABFGORYPNMAMKP-UHFFFAOYSA-N

Formula

C14H17F3O2

SMILES

CCCC(C)COC(=O)c1cccc(C(F)(F)F)c1

Molecular Weight¹

274.28

• 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	0.6424		Relay (1.0) Calculated Property
ΔfG°	-648.17	kJ/mol	Joback Calculated Property
ΔfH°gas	-1062.64	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	26.76	kJ/mol	Joback Calculated Property
ΔvapH°	68.37	kJ/mol	Relay (1.0) Calculated Property
IE	9.53	eV	Relay (1.0) Calculated Property
log10WS	-4.95		Relay (1.0) Calculated Property
logPoct/wat	4.298		Crippen Calculated Property
McVol	197.110	ml/mol	McGowan Calculated Property
Pc	1877.28	kPa	Joback Calculated Property
Inp	[1506.00; 1506.00]
Inp	1506.00		NIST
Inp	1506.00		NIST
Tboil	541.25	K	Relay (1.0) Calculated Property
Tc	726.45	K	Relay (1.0) Calculated Property
Tfus	272.98	K	Relay (1.0) Calculated Property
Vc	0.716	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[521.48; 599.14]	J/mol×K	[621.81; 811.57]
Cp,gas	521.48	J/mol×K	621.81	Joback Calculated Property
Cp,gas	536.52	J/mol×K	653.44	Joback Calculated Property
Cp,gas	550.68	J/mol×K	685.06	Joback Calculated Property
Cp,gas	563.99	J/mol×K	716.69	Joback Calculated Property
Cp,gas	576.48	J/mol×K	748.32	Joback Calculated Property
Cp,gas	588.18	J/mol×K	779.94	Joback Calculated Property
Cp,gas	599.14	J/mol×K	811.57	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Trifluoromethylbenzoic acid, 2-methylpentyl ester.

Sources

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

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