Chemical Properties of Creatinine, 1-pentafluoropropionyl-

InChI

InChI=1S/C7H6F5N3O2/c1-14-2-3(16)15(5(14)13)4(17)6(8,9)7(10,11)12/h13H,2H2,1H3

InChI Key

LJOCKFPXTVZKJS-UHFFFAOYSA-N

Formula

C7H6F5N3O2

SMILES

CN1CC(=O)N(C(=O)C(F)(F)C(F)(F)F)C1=N

Molecular Weight¹

259.13

• 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	0.5942		Relay (1.0) Calculated Property
ΔfG°	-1007.58	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-1293.07	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	74.49	kJ/mol	Relay (1.0) Calculated Property
IE	8.99	eV	Relay (1.0) Calculated Property
log10WS	-3.03		Relay (1.0) Calculated Property
logPoct/wat	0.419		Crippen Calculated Property
McVol	136.260	ml/mol	McGowan Calculated Property
Pc	2457.15	kPa	Relay (1.0-beta) Calculated Property
Inp	[2061.00; 2061.00]
Inp	2061.00		NIST
Inp	2061.00		NIST
Tboil	484.43	K	Relay (1.0) Calculated Property
Tc	676.48	K	Relay (1.0) Calculated Property
Tfus	390.58	K	Relay (1.0) Calculated Property
Vc	0.508	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Creatinine, 1-pentafluoropropionyl-.

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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