Chemical Properties of Adenine, N4-acetyl-

InChI

InChI=1S/C7H7N5O/c1-4(13)12-7-5-6(9-2-8-5)10-3-11-7/h2-3H,1H3,(H2,8,9,10,11,12,13)

InChI Key

ZURGFCUYILNMNA-UHFFFAOYSA-N

Formula

C7H7N5O

SMILES

CC(=O)Nc1ncnc2[nH]cnc12

Molecular Weight¹

177.16

• 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	0.6003		Relay (1.0) Calculated Property
ΔfG°	246.85	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	48.96	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	99.77	kJ/mol	Relay (1.0) Calculated Property
IE	8.67	eV	Relay (1.0) Calculated Property
log10WS	-2.54		Relay (1.0) Calculated Property
logPoct/wat	-0.171		Crippen Calculated Property
McVol	122.040	ml/mol	McGowan Calculated Property
Pc	6172.30	kPa	Relay (1.0-beta) Calculated Property
Inp	[1691.00; 1691.00]
Inp	1691.00		NIST
Inp	1691.00		NIST
Tboil	601.22	K	Relay (1.0) Calculated Property
Tc	949.02	K	Relay (1.0) Calculated Property
Tfus	538.47	K	Relay (1.0) Calculated Property
Vc	0.467	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Adenine, N4-acetyl-.

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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