Chemical Properties of Cyclo-Ala-Pro-diketopiperazine

InChI

InChI=1S/C8H12N2O2/c1-5-8(12)10-4-2-3-6(10)7(11)9-5/h5-6H,2-4H2,1H3,(H,9,11)

InChI Key

WSLYCILIEOFQPK-UHFFFAOYSA-N

Formula

C8H12N2O2

SMILES

CC1NC(=O)C2CCCN2C1=O

Molecular Weight¹

168.19

• 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	0.4800		Relay (1.0) Calculated Property
ΔfG°	-64.85	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-360.29	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	83.65	kJ/mol	Relay (1.0) Calculated Property
IE	8.51	eV	Relay (1.0) Calculated Property
log10WS	-0.54		Relay (1.0) Calculated Property
logPoct/wat	-0.504		Crippen Calculated Property
McVol	124.960	ml/mol	McGowan Calculated Property
Pc	3384.75	kPa	Relay (1.0-beta) Calculated Property
Inp	[1259.00; 1259.00]
Inp	1259.00		NIST
Inp	1259.00		NIST
Tboil	555.33	K	Relay (1.0) Calculated Property
Tc	832.37	K	Relay (1.0) Calculated Property
Tfus	465.76	K	Relay (1.0) Calculated Property
Vc	0.450	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Cyclo-Ala-Pro-diketopiperazine.

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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