Chemical Properties of Adenine (CAS 73-24-5)

InChI

InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)

InChI Key

GFFGJBXGBJISGV-UHFFFAOYSA-N

Formula

C5H5N5

SMILES

Nc1ncnc2[nH]cnc12

Molecular Weight¹

135.13

CAS

73-24-5

Other Names

• 1,6-Dihydro-6-iminopurine
• 1H-Purin-6-amine
• 1H-Purine, 6-amino-
• 1H-Purine-6-amine
• 3,6-Dihydro-6-iminopurine
• 6-Amino-1H-purine
• 6-Amino-3H-purine
• 6-Amino-7H-purine
• 6-Amino-9H-purine
• 6-Aminopurine
• 9H-Purin-6-yl-amine
• 9H-Purine, 1,6-dihydro-6-imino-
• 9H-Purine-6-amine
• ADE
• Adenin
• Adeninimine
• Leuco-4
• NSC 14666
• Purine, 6-amino-
• USAF CB-18
• Vitamin B4

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,solid : Solid phase heat capacity (J/mol×K).
• EA : Electron affinity (eV).
• 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_subH° : Enthalpy of sublimation 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).
• ρ_l : Liquid Density (kg/m³).
• I_np : Non-polar retention indices.
• 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	0.5443		Relay (1.0) Calculated Property
PAff	942.80	kJ/mol	NIST
BasG	912.50	kJ/mol	NIST
ΔcH°solid	[-2779.00; -2778.10]	kJ/mol
ΔcH°solid	-2779.00 ± 1.30	kJ/mol	NIST
ΔcH°solid	-2778.10 ± 0.88	kJ/mol	NIST
EA	0.01 ± 0.01	eV	NIST
ΔfG°	356.33	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	251.61	kJ/mol	Relay (1.0) Calculated Property
ΔfH°solid	[96.02; 96.90]	kJ/mol
ΔfH°solid	96.90 ± 1.30	kJ/mol	NIST
ΔfH°solid	96.02 ± 0.92	kJ/mol	NIST
ΔsubH°	110.00	kJ/mol	NIST
ΔvapH°	87.71	kJ/mol	Relay (1.0) Calculated Property
IE	[8.30; 8.90]	eV
IE	8.30 ± 0.10	eV	NIST
IE	8.90 ± 0.10	eV	NIST
IE	8.48	eV	NIST
IE	8.48	eV	NIST
IE	8.44 ± 0.03	eV	NIST
log10WS	[-2.43; -2.10]
log10WS	-2.43		Rytting (2005)
log10WS	-2.10		Aq. Solubility Prediction
log10WS	-2.12		Estimated Solubility
logPoct/wat	-0.547		Crippen Calculated Property
McVol	92.290	ml/mol	McGowan Calculated Property
Pc	6239.71	kPa	Relay (1.0-beta) Calculated Property
Inp	1836.00		NIST
S°solid,1 bar	151.01	J/mol×K	NIST
Tboil	605.00	K	Relay (1.0) Calculated Property
Tc	926.95	K	Relay (1.0) Calculated Property
Tfus	572.17	K	Relay (1.0) Calculated Property
Vc	0.355	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,solid	[143.13; 147.00]	J/mol×K	[298.00; 298.10]
Cp,solid	147.00	J/mol×K	298.00	NIST
Cp,solid	143.13	J/mol×K	298.10	NIST
ΔsubH	[109.20; 127.20]	kJ/mol	[421.00; 460.50]
ΔsubH	127.20 ± 1.90	kJ/mol	421.00	NIST
ΔsubH	109.20	kJ/mol	460.50	NIST
ρl	[1070.30; 1097.60]	kg/m3	[298.15; 343.15]
ρl	1097.60	kg/m3	298.15	Nucleic acid bases in 1-alkyl-3-methylimidazolium acetate ionic liquids: A thermophysical and ionic conductivity analysis
ρl	1094.50	kg/m3	303.15	Nucleic acid bases in 1-alkyl-3-methylimidazolium acetate ionic liquids: A thermophysical and ionic conductivity analysis
ρl	1091.40	kg/m3	308.15	Nucleic acid bases in 1-alkyl-3-methylimidazolium acetate ionic liquids: A thermophysical and ionic conductivity analysis
ρl	1088.40	kg/m3	313.15	Nucleic acid bases in 1-alkyl-3-methylimidazolium acetate ionic liquids: A thermophysical and ionic conductivity analysis
ρl	1085.30	kg/m3	318.15	Nucleic acid bases in 1-alkyl-3-methylimidazolium acetate ionic liquids: A thermophysical and ionic conductivity analysis
ρl	1082.30	kg/m3	323.15	Nucleic acid bases in 1-alkyl-3-methylimidazolium acetate ionic liquids: A thermophysical and ionic conductivity analysis
ρl	1079.30	kg/m3	328.15	Nucleic acid bases in 1-alkyl-3-methylimidazolium acetate ionic liquids: A thermophysical and ionic conductivity analysis
ρl	1076.20	kg/m3	333.15	Nucleic acid bases in 1-alkyl-3-methylimidazolium acetate ionic liquids: A thermophysical and ionic conductivity analysis
ρl	1073.30	kg/m3	338.15	Nucleic acid bases in 1-alkyl-3-methylimidazolium acetate ionic liquids: A thermophysical and ionic conductivity analysis
ρl	1070.30	kg/m3	343.15	Nucleic acid bases in 1-alkyl-3-methylimidazolium acetate ionic liquids: A thermophysical and ionic conductivity analysis

Similar Compounds

Find more compounds similar to Adenine.

Mixtures

• Adenine + Formamide, N,N-dimethyl- + Water
• Adenine + 2-Pyrrolidinone, 1-methyl- + Water
• Adenine + Propylene Glycol + Water
• Adenine + Dimethyl Sulfoxide + Water
• Adenine + Water
• Adenine + Formamide, N,N-dimethyl-
• Adenine + 2-Pyrrolidinone, 1-methyl-
• Adenine + Propylene Glycol
• Adenine + Dimethyl Sulfoxide

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
• Nucleic acid bases in 1-alkyl-3-methylimidazolium acetate ionic liquids: A thermophysical and ionic conductivity analysis
• Solubility modelling and preferential solvation of adenine in solvent mixtures of (N,N-dimethylformamide, N-methyl pyrrolidone, propylene glycol and dimethyl sulfoxide) plus water
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• Aqueous and cosolvent solubility data for drug-like organic compounds
• McGowan Method
• NIST Webbook

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