Chemical Properties of Pyrrolo[1,2-a]pyrazine-1,4-dione, hexahydro-3-(phenylmethyl)- (CAS 14705-60-3)

InChI

InChI=1S/C14H16N2O2/c17-13-12-7-4-8-16(12)14(18)11(15-13)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,15,17)

InChI Key

QZBUWPVZSXDWSB-UHFFFAOYSA-N

Formula

C14H16N2O2

SMILES

O=C1NC(Cc2ccccc2)C(=O)N2CCCC12

Molecular Weight¹

244.29

CAS

14705-60-3

Other Names

• Cyclo-Phe-Pro-diketopiperazine

• 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	0.5727		Relay (... Calculated Property
ΔfG°	84.84	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-220.32	kJ/mol	Relay (... Calculated Property
ΔvapH°	108.14	kJ/mol	Relay (... Calculated Property
IE	8.46	eV	Relay (... Calculated Property
log10WS	-1.90		Relay (... Calculated Property
logPoct/wat	0.718		Crippen Calculated Property
McVol	185.740	ml/mol	McGowan Calculated Property
Pc	2439.81	kPa	Relay (... Calculated Property ⚠️
Inp	[1935.00; 1935.00]
Inp	1935.00		NIST
Inp	1935.00		NIST
Tboil	627.61	K	Relay (... Calculated Property
Tc	944.74	K	Relay (... Calculated Property
Tfus	422.52	K	Relay (... Calculated Property
Vc	0.667	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to Pyrrolo[1,2-a]pyrazine-1,4-dione, hexahydro-3-(phenylmethyl)-.

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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