6H-Purin-6-one, 1,7-dihydro-
- Formula: C5H4N4O
- Molecular weight: 136.1115
- IUPAC Standard InChI: InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)
- IUPAC Standard InChIKey: FDGQSTZJBFJUBT-UHFFFAOYSA-N
- CAS Registry Number: 68-94-0
- Chemical structure:
This structure is also available as a 2d Mol file - Other names: Hypoxanthine; Purin-6(1H)-one; Purin-6(3H)-one; Purin-6-ol; Sarcine; Sarkin; Sarkine; 3H-Purin-6-ol; 6-Hydroxy-1H-purine; 6-Hydroxypurine; 6-Oxopurine; 9H-Purin-6(1H)-one; 9H-Purin-6-ol; 1,7-Dihydro-6H-purine-6-one; 1,7-Dihydro-6H-purin-6-one; HX; 6(1H)-Purinone; Purine-6-ol; 6H-Purin-6-one, 1,9-dihydro-; Hypoxanthine enol; NSC 14665
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Condensed phase thermochemistry data
Go To: Top, Phase change data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°solid | -110.8 ± 0.75 | kJ/mol | Ccb | Stiehler and Huffman, 1935 | Reanalyzed by Cox and Pilcher, 1970, Original value = -115.6 kJ/mol; ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔcH°solid | -2428.5 ± 0.71 | kJ/mol | Ccb | Stiehler and Huffman, 1935 | Reanalyzed by Cox and Pilcher, 1970, Original value = -2427.6 ± 0.59 kJ/mol; ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| S°solid,1 bar | 145.6 | J/mol*K | N/A | Stiehler and Huffman, 1935, 2 | Extrapolation below 90 K, 45.56 J/mol*K.; DH |
Constant pressure heat capacity of solid
| Cp,solid (J/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 134.52 | 298.5 | Stiehler and Huffman, 1935, 2 | T = 85 to 298 K. Value is unsmoothed experimental datum.; DH |
Phase change data
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: William E. Acree, Jr., James S. Chickos
Enthalpy of sublimation
| ΔsubH (kJ/mol) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 158.1 ± 1.6 | 448. | Teplitskii and Yanson, 1975 | Based on data from 423. to 473. K. |
IR Spectrum
Go To: Top, Condensed phase thermochemistry data, Phase change data, Mass spectrum (electron ionization), UV/Visible spectrum, References, Notes
Data compiled by: Coblentz Society, Inc.
- SOLID (1.4 mg / 400 mg KBr DISC) $$ PURITY - ANALYTICAL $$ SEE SPECTRUM NO. 7001 FOR "MULL" RUN; PERKIN-ELMER 180 (GRATING); DIGITIZED BY COBLENTZ SOCIETY (BATCH II) FROM HARD COPY; 2 cm-1 resolution
- SOLID (SPLIT MULL), FLUOROLUBE FOR 3800-1330 CM-1, NUJOL FOR 1330-450 CM-1; DOW KBr FOREPRISM-GRATING; DIGITIZED BY COBLENTZ SOCIETY (BATCH I) FROM HARD COPY $$ SPECTRAL FEATURE AT 1993 CM-1 IS AN ARTIFACT CAUSED BY GRATING CHANGE; 2 cm-1 resolution
Mass spectrum (electron ionization)
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Spectrum
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Additional Data
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Due to licensing restrictions, this spectrum cannot be downloaded.
| Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Origin | Japan AIST/NIMC Database- Spectrum MS-NW-8160 |
| NIST MS number | 228106 |
UV/Visible spectrum
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Spectrum
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Additional Data
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| Source | Cavalieri and Brown, 1948 |
|---|---|
| Owner | INEP CP RAS, NIST OSRD Collection (C) 2007 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
| Origin | INSTITUTE OF ENERGY PROBLEMS OF CHEMICAL PHYSICS, RAS |
| Source reference | RAS UV No. 10748 |
| Instrument | Beckman DU |
| Melting point | 150 dec |
References
Go To: Top, Condensed phase thermochemistry data, Phase change data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Stiehler and Huffman, 1935
Stiehler, R.D.; Huffman, H.M.,
Thermal data. IV. The heats of combustion of adenine, hypoxanthine, guanine, xanthine, uric acid, allantoin and alloxan,
J. Am. Chem. Soc., 1935, 57, 1734-1740. [all data]
Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G.,
Thermochemistry of Organic and Organometallic Compounds, Academic Press, New York, 1970, 1-636. [all data]
Stiehler and Huffman, 1935, 2
Stiehler, R.D.; Huffman, H.M.,
Thermal data. V. The heat capacities, entropies and free energies of adenine, hypoxanthine, guanine, xanthine, uric acid, allantoin and alloxan,
J. Am. Chem. Soc., 1935, 57, 1741-1743. [all data]
Teplitskii and Yanson, 1975
Teplitskii, A.B.; Yanson, I.K.,
Effect of substituents on the heat of sublimation of nucleic acid nitrogenous bases,
Biofizika, 1975, 20, 189. [all data]
Cavalieri and Brown, 1948
Cavalieri, L.F.; Brown, G.B.,
J. Am. Chem. Soc., 1948, 70, 3875. [all data]
Notes
Go To: Top, Condensed phase thermochemistry data, Phase change data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, References
- Symbols used in this document:
Cp,solid Constant pressure heat capacity of solid S°solid,1 bar Entropy of solid at standard conditions (1 bar) ΔcH°solid Enthalpy of combustion of solid at standard conditions ΔfH°solid Enthalpy of formation of solid at standard conditions ΔsubH Enthalpy of sublimation - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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