Chemical Properties of 2,5-Piperazinedione (CAS 106-57-0)

InChI

InChI=1S/C4H6N2O2/c7-3-1-5-4(8)2-6-3/h1-2H2,(H,5,8)(H,6,7)

InChI Key

BXRNXXXXHLBUKK-UHFFFAOYSA-N

Formula

C4H6N2O2

SMILES

O=C1CNC(=O)CN1

Molecular Weight¹

114.10

CAS

106-57-0

Other Names

• .alpha.,.gamma.-diacipiperazine
• 2,5-Diketopiperazine
• 2,5-Dioxopiperazine
• Cyclic(glycylglycyl)
• Cyclo(glycylglycyl)
• Cyclodiglycine
• Cycloglycylglycine
• Diglycolyl diamide
• Diketopiperazine
• Glycine, N-glycyl-, cyclic peptide
• Glycine, bimol. cyclic peptide
• Glycylglycine lactam
• NSC 26345
• Piperazine-2,5-dione
• «alpha»,«gamma»-Diacipiperazine
• «alpha»,«gamma»-Diacipiperazine

• ω : Acentric Factor.
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,solid : Solid phase 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_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_subH : Enthalpy of sublimation at a given temperature (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).
• P_sub : Sublimation pressure (kPa).
• S°_{solid,1 bar} : Solid phase molar entropy at standard conditions (J/mol×K).
• 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	0.4987		Relay (1.0) Calculated Property
ΔcH°solid	[-1993.00; -1985.00]	kJ/mol
ΔcH°solid	-1985.00 ± 1.30	kJ/mol	NIST
ΔcH°solid	-1990.10 ± 0.20	kJ/mol	NIST
ΔcH°solid	-1993.00	kJ/mol	NIST
ΔcH°solid	-1992.00	kJ/mol	NIST
ΔfG°	-54.80	kJ/mol	Joback Calculated Property
ΔfH°gas	-306.01	kJ/mol	Relay (1.0) Calculated Property
ΔfH°solid	-446.00 ± 1.30	kJ/mol	NIST
ΔfusH°	15.08	kJ/mol	Joback Calculated Property
ΔvapH°	80.94	kJ/mol	Relay (1.0) Calculated Property
IE	9.45	eV	Relay (1.0) Calculated Property
log10WS	-0.83		Aq. Solubility Prediction
logPoct/wat	-1.768		Crippen Calculated Property
McVol	79.460	ml/mol	McGowan Calculated Property
Pc	6461.89	kPa	Joback Calculated Property
S°solid,1 bar	[145.50; 145.60]	J/mol×K
S°solid,1 bar	145.50	J/mol×K	NIST
S°solid,1 bar	145.60	J/mol×K	NIST
Tboil	547.98	K	Relay (1.0) Calculated Property
Tc	793.82	K	Relay (1.0) Calculated Property
Tfus	511.38	K	Relay (1.0) Calculated Property
Vc	0.284	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[174.96; 239.58]	J/mol×K	[547.88; 814.53]
Cp,gas	174.96	J/mol×K	547.88	Joback Calculated Property
Cp,gas	187.18	J/mol×K	592.32	Joback Calculated Property
Cp,gas	198.97	J/mol×K	636.76	Joback Calculated Property
Cp,gas	210.22	J/mol×K	681.20	Joback Calculated Property
Cp,gas	220.81	J/mol×K	725.65	Joback Calculated Property
Cp,gas	230.64	J/mol×K	770.09	Joback Calculated Property
Cp,gas	239.58	J/mol×K	814.53	Joback Calculated Property
Cp,solid	[133.90; 134.00]	J/mol×K	[298.15; 298.15]
Cp,solid	134.00	J/mol×K	298.15	NIST
Cp,solid	133.90	J/mol×K	298.15	NIST
ΔsubH	103.80	kJ/mol	431.50	NIST
Psub	[9.65e-05; 6.46e-04]	kPa	[419.16; 441.16]
Psub	9.91e-05	kPa	419.16	Experimental and computational study on the energetics of the cyclic anhydrides of glycine and alanine
Psub	9.65e-05	kPa	419.16	Experimental and computational study on the energetics of the cyclic anhydrides of glycine and alanine
Psub	1.01e-04	kPa	419.16	Experimental and computational study on the energetics of the cyclic anhydrides of glycine and alanine
Psub	1.19e-04	kPa	421.11	Experimental and computational study on the energetics of the cyclic anhydrides of glycine and alanine
Psub	1.14e-04	kPa	421.11	Experimental and computational study on the energetics of the cyclic anhydrides of glycine and alanine
Psub	1.18e-04	kPa	421.11	Experimental and computational study on the energetics of the cyclic anhydrides of glycine and alanine
Psub	1.41e-04	kPa	423.15	Experimental and computational study on the energetics of the cyclic anhydrides of glycine and alanine
Psub	1.37e-04	kPa	423.15	Experimental and computational study on the energetics of the cyclic anhydrides of glycine and alanine
Psub	1.40e-04	kPa	423.15	Experimental and computational study on the energetics of the cyclic anhydrides of glycine and alanine
Psub	1.62e-04	kPa	425.16	Experimental and computational study on the energetics of the cyclic anhydrides of glycine and alanine
Psub	1.56e-04	kPa	425.16	Experimental and computational study on the energetics of the cyclic anhydrides of glycine and alanine
Psub	1.68e-04	kPa	425.16	Experimental and computational study on the energetics of the cyclic anhydrides of glycine and alanine
Psub	1.96e-04	kPa	427.10	Experimental and computational study on the energetics of the cyclic anhydrides of glycine and alanine
Psub	1.88e-04	kPa	427.10	Experimental and computational study on the energetics of the cyclic anhydrides of glycine and alanine
Psub	1.95e-04	kPa	427.10	Experimental and computational study on the energetics of the cyclic anhydrides of glycine and alanine
Psub	2.36e-04	kPa	429.14	Experimental and computational study on the energetics of the cyclic anhydrides of glycine and alanine
Psub	2.26e-04	kPa	429.14	Experimental and computational study on the energetics of the cyclic anhydrides of glycine and alanine
Psub	2.32e-04	kPa	429.14	Experimental and computational study on the energetics of the cyclic anhydrides of glycine and alanine
Psub	2.90e-04	kPa	431.17	Experimental and computational study on the energetics of the cyclic anhydrides of glycine and alanine
Psub	2.57e-04	kPa	431.17	Experimental and computational study on the energetics of the cyclic anhydrides of glycine and alanine
Psub	2.73e-04	kPa	431.17	Experimental and computational study on the energetics of the cyclic anhydrides of glycine and alanine
Psub	3.47e-04	kPa	433.11	Experimental and computational study on the energetics of the cyclic anhydrides of glycine and alanine
Psub	3.20e-04	kPa	433.11	Experimental and computational study on the energetics of the cyclic anhydrides of glycine and alanine
Psub	3.30e-04	kPa	433.11	Experimental and computational study on the energetics of the cyclic anhydrides of glycine and alanine
Psub	3.90e-04	kPa	435.15	Experimental and computational study on the energetics of the cyclic anhydrides of glycine and alanine
Psub	3.82e-04	kPa	435.15	Experimental and computational study on the energetics of the cyclic anhydrides of glycine and alanine
Psub	3.80e-04	kPa	435.15	Experimental and computational study on the energetics of the cyclic anhydrides of glycine and alanine
Psub	4.59e-04	kPa	437.19	Experimental and computational study on the energetics of the cyclic anhydrides of glycine and alanine
Psub	4.70e-04	kPa	437.19	Experimental and computational study on the energetics of the cyclic anhydrides of glycine and alanine
Psub	5.19e-04	kPa	439.11	Experimental and computational study on the energetics of the cyclic anhydrides of glycine and alanine
Psub	5.48e-04	kPa	439.11	Experimental and computational study on the energetics of the cyclic anhydrides of glycine and alanine
Psub	5.20e-04	kPa	439.11	Experimental and computational study on the energetics of the cyclic anhydrides of glycine and alanine
Psub	6.27e-04	kPa	441.16	Experimental and computational study on the energetics of the cyclic anhydrides of glycine and alanine
Psub	6.46e-04	kPa	441.16	Experimental and computational study on the energetics of the cyclic anhydrides of glycine and alanine
Psub	6.26e-04	kPa	441.16	Experimental and computational study on the energetics of the cyclic anhydrides of glycine and alanine

Similar Compounds

Find more compounds similar to 2,5-Piperazinedione.

Mixtures

• 2,5-Piperazinedione + Water
• potassium chloride + 2,5-Piperazinedione + Water
• 2,5-Piperazinedione + potassium bromide + Water

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Densities of aqueous solutions containing model compounds of amino acids and ionic salts at T = 298.15 K
• Thermodynamic contributions of peptide backbone unit from water to biocompatible ionic liquids at T = 298.15 K
• Ammonium based ionic liquids act as compatible solvents for glycine peptides
• Experimental and computational study on the energetics of the cyclic anhydrides of glycine and alanine
• Joback Method
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook

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