Chemical Properties of 4'-hydroxy-1-(3-trifluoromethylphenyl)piperazine, diTFA

InChI

InChI=1S/C15H11F9N2O3/c16-13(17,18)9-7-8(1-2-10(9)29-12(28)15(22,23)24)25-3-5-26(6-4-25)11(27)14(19,20)21/h1-2,7H,3-6H2

InChI Key

FRQQAVKJHQNQJP-UHFFFAOYSA-N

Formula

C15H11F9N2O3

SMILES

O=C(Oc1ccc(N2CCN(C(=O)C(F)(F)F)CC2)cc1C(F)(F)F)C(F)(F)F

Molecular Weight¹

438.25

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation 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	0.7387		Relay (1.0) Calculated Property
ΔfG°	-1580.50	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-2188.60	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	87.51	kJ/mol	Relay (1.0) Calculated Property
IE	8.92	eV	Relay (1.0) Calculated Property
log10WS	-4.64		Relay (1.0) Calculated Property
logPoct/wat	3.384		Crippen Calculated Property
McVol	232.490	ml/mol	McGowan Calculated Property
Pc	1115.65	kPa	Relay (1.0-beta) Calculated Property
Inp	[1783.00; 1783.00]
Inp	1783.00		NIST
Inp	1783.00		NIST
Tboil	577.18	K	Relay (1.0) Calculated Property
Tc	790.42	K	Relay (1.0) Calculated Property
Tfus	375.76	K	Relay (1.0) Calculated Property
Vc	0.873	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 4'-hydroxy-1-(3-trifluoromethylphenyl)piperazine, diTFA.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• McGowan Method
• NIST Webbook

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