Chemical Properties of 4,5-Dihydro-1H-pyrazole trifluoroacetate

InChI

InChI=1S/C5H5F3N2O/c6-5(7,8)4(11)10-3-1-2-9-10/h2H,1,3H2

InChI Key

VCHGCNMAXUBZQM-UHFFFAOYSA-N

Formula

C5H5F3N2O

SMILES

O=C(N1CCC=N1)C(F)(F)F

Molecular Weight¹

166.10

Other Names

• 2-Pyrazoline trifluoroacetate

• 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	0.3876		Relay (1.0) Calculated Property
ΔfG°	-503.75	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-596.66	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	46.84	kJ/mol	Relay (1.0) Calculated Property
IE	9.70	eV	Relay (1.0) Calculated Property
log10WS	-0.09		Relay (1.0) Calculated Property
logPoct/wat	0.767		Crippen Calculated Property
McVol	92.990	ml/mol	McGowan Calculated Property
Pc	3158.15	kPa	Relay (1.0-beta) Calculated Property
Inp	[1133.00; 1133.00]
Inp	1133.00		NIST
Inp	1133.00		NIST
Tboil	417.60	K	Relay (1.0) Calculated Property
Tc	592.51	K	Relay (1.0) Calculated Property
Tfus	264.64	K	Relay (1.0) Calculated Property
Vc	0.348	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 4,5-Dihydro-1H-pyrazole trifluoroacetate.

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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