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)
• Diketopiperazine
• Glycine, N-glycyl-, cyclic peptide
• Glycine, bimol. cyclic peptide
• NSC 26345
• Piperazine-2,5-dione
• cyclo(glycylglycyl)
• cyclodiglycine
• cycloglycylglycine
• diglycolyl diamide
• glycylglycine lactam
• «alpha»,«gamma»-Diacipiperazine

• 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_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).
• 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_sub : Sublimation pressure (kPa).
• S°_{solid,1 bar} : Solid phase molar entropy at standard conditions (J/mol×K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
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
ΔfH°solid	-446.00 ± 1.30	kJ/mol	NIST
ΔfusH°	15.08	kJ/mol	Joback 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
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
Tfus	506.39	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[175.02; 239.63]	J/mol×K	[548.08; 814.83]
Cp,gas	175.02	J/mol×K	548.08	Joback Calculated Property
Cp,gas	187.24	J/mol×K	592.54	Joback Calculated Property
Cp,gas	199.03	J/mol×K	637.00	Joback Calculated Property
Cp,gas	210.28	J/mol×K	681.45	Joback Calculated Property
Cp,gas	220.87	J/mol×K	725.91	Joback Calculated Property
Cp,gas	230.70	J/mol×K	770.37	Joback Calculated Property
Cp,gas	239.63	J/mol×K	814.83	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)
• 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
• Thermodynamics of solvation of some small peptides in water at T = 298.15 K
• 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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
These property values are available through the Cheméo API. A free account gives you an access key.