Chemical Properties of 9H-PURIN-6-YLAMINE

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

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
• adenine

• 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_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).
• 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).
• 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
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
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
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	-2.10		Aq. Solubility Prediction
log10WS	-2.12		Estimated Solubility
log10WS	-2.43		Rytting (2005)
logPoct/wat	-0.547		Crippen Calculated Property
McVol	92.290	ml/mol	McGowan Calculated Property
Inp	1836.00		NIST
S°solid,1 bar	151.01	J/mol×K	NIST
Tfus	572.17	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,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 9H-PURIN-6-YLAMINE.

Mixtures

• 9H-PURIN-6-YLAMINE + Formamide, N,N-dimethyl- + Water
• 9H-PURIN-6-YLAMINE + 2-Pyrrolidinone, 1-methyl- + Water
• 9H-PURIN-6-YLAMINE + Propylene Glycol + Water
• 9H-PURIN-6-YLAMINE + Dimethyl Sulfoxide + Water
• 9H-PURIN-6-YLAMINE + Water
• 9H-PURIN-6-YLAMINE + Formamide, N,N-dimethyl-
• 9H-PURIN-6-YLAMINE + 2-Pyrrolidinone, 1-methyl-
• 9H-PURIN-6-YLAMINE + Propylene Glycol
• 9H-PURIN-6-YLAMINE + 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
• Thermodynamics of aqueous adenine: Standard partial molar volumes and heat capacities of adenine, adeninium chloride, and sodium adeninate from T = 283.15 K to 363.15 K
• 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

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.