Thymine
- Formula: C5H6N2O2
- Molecular weight: 126.1133
- IUPAC Standard InChIKey: RWQNBRDOKXIBIV-UHFFFAOYSA-N
- CAS Registry Number: 65-71-4
- Chemical structure:
This structure is also available as a 2d Mol file - Other names: 2,4(1H,3H)-Pyrimidinedione, 5-methyl-; Thymin; 2,4-Dihydroxy-5-methylpyrimidine; 5-Methyluracil; 5-Methyl-2,4-dioxypyrimidine; 5-Methyl-2,4(1H,3H)-pyrimidinedione
- Permanent link for this species. Use this link for bookmarking this species for future reference.
- Information on this page:
- Other data available:
- Options:
Data at NIST subscription sites:
NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.
Phase change data
Go To: Top, IR Spectrum, Mass spectrum (electron ionization), 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:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos
DH - Eugene S. Domalski and Elizabeth D. Hearing
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tfus | 321.3 | K | N/A | Eykman, 1889 | Uncertainty assigned by TRC = 1. K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 134.1 ± 4.2 | kJ/mol | V | Nabavian, Sabbah, et al., 1977 | ALS |
Quantity | Value | Units | Method | Reference | Comment |
ΔsubH° | 131.3 ± 4.0 | kJ/mol | N/A | Burkinshaw and Mortimer, 1984 | AC |
ΔsubH° | 138. ± 10. | kJ/mol | TE | Ferro, Bencivenni, et al., 1980 | AC |
ΔsubH° | 134.1 ± 4.2 | kJ/mol | C | Nabavian, Sabbah, et al., 1977, 2 | AC |
Enthalpy of sublimation
ΔsubH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
125.7 ± 3.6 | 411. | ME | Burkinshaw and Mortimer, 1984 | Based on data from 383. to 438. K.; AC |
124.4 ± 1.3 | 403. | QR | Teplitsky, Yanson, et al., 1980 | Based on data from 378. to 428. K.; AC |
Enthalpy of fusion
ΔfusH (kJ/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
17.51 | 321.3 | Domalski and Hearing, 1996 | AC |
17.510 | 321.3 | Eykman, 1889, 2 | DH |
IR Spectrum
Go To: Top, Phase change data, Mass spectrum (electron ionization), References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: Coblentz Society, Inc.
Condensed Phase Spectrum
Notice: This spectrum may be better viewed with a Javascript and HTML 5 enabled browser.
Notice: Except where noted, spectra from this collection were measured on dispersive instruments, often in carefully selected solvents, and hence may differ in detail from measurements on FTIR instruments or in other chemical environments. More information on the manner in which spectra in this collection were collected can be found here.
Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.
Additional Data
View scan of original (hardcopy) spectrum.
View image of digitized spectrum (can be printed in landscape orientation).
View spectrum image in SVG format.
Download spectrum in JCAMP-DX format.
Owner | Copyright (C) 1987 by the Coblentz Society Collection (C) 2018 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
---|---|
Origin | K. K. DEB-NCI FREDERICK CANCER RESEARCH CENTER |
Source reference | COBLENTZ NO. 9740 |
Date | 1974/08/20 |
Name(s) | 5-methyl-2,4(1H,3H)-pyrimidinedione 5-methyluracil |
State | SOLID (1.8 mg / 500 mg KBr DISC) |
Instrument | PERKIN-ELMER 180 (GRATING) |
Instrument parameters | GRATINGS: 2000, 1000, 500, 250 CM-1; FILTER CHANGE: 2970, 2000, 1485, 1000, 743, 500, 372, 250, 186 CM-1. |
Resolution | 2 |
Sampling procedure | TRANSMISSION |
Data processing | DIGITIZED BY COBLENTZ SOCIETY (BATCH II) FROM HARD COPY |
Mass spectrum (electron ionization)
Go To: Top, Phase change data, IR 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 by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Spectrum
Notice: This spectrum may be better viewed with a Javascript and HTML 5 enabled browser.
Additional Data
View image of digitized spectrum (can be printed in landscape orientation).
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- 639 |
NIST MS number | 228115 |
References
Go To: Top, Phase change data, IR Spectrum, Mass spectrum (electron ionization), Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Eykman, 1889
Eykman, J.F.,
Z. Phys. Chem., Stoechiom. Verwandtschaftsl., 1889, 4, 497. [all data]
Nabavian, Sabbah, et al., 1977
Nabavian, P.M.; Sabbah, R.; Chastel, R.; Laffitte, M.,
Thermodynamique de composes azotes. II. Etude thermochimique des acides aminobenzoiques, de la pyrimidine, de l'uracile et de la thymine.,
J. Chim. Phys., 1977, 74, 115-126. [all data]
Burkinshaw and Mortimer, 1984
Burkinshaw, Philip M.; Mortimer, Colin T.,
Enthalpies of sublimation of transition metal complexes,
J. Chem. Soc., Dalton Trans., 1984, 1, 75, https://doi.org/10.1039/dt9840000075
. [all data]
Ferro, Bencivenni, et al., 1980
Ferro, D.; Bencivenni, L.; Teghil, R.; Mastromarino, R.,
Vapour pressures and sublimation enthalpies of thymine and cytosine,
Thermochimica Acta, 1980, 42, 1, 75-83, https://doi.org/10.1016/0040-6031(80)87117-6
. [all data]
Nabavian, Sabbah, et al., 1977, 2
Nabavian, M.; Sabbah, R.; Chastel, R.; Laffitte, M.,
J. Chim. Phys.Phys.-Chim. Biol., 1977, 74, 115. [all data]
Teplitsky, Yanson, et al., 1980
Teplitsky, A.B.; Yanson, I.K.; Glukhova, O.T.; Zielenkiwicz, A.; Zielenkiewicz, W.; Wierzchowski, K.L.,
Thermochemistry of aqueous solutions of alkylated nucleic acid bases,
Biophysical Chemistry, 1980, 11, 1, 17-21, https://doi.org/10.1016/0301-4622(80)85003-4
. [all data]
Domalski and Hearing, 1996
Domalski, Eugene S.; Hearing, Elizabeth D.,
Heat Capacities and Entropies of Organic Compounds in the Condensed Phase. Volume III,
J. Phys. Chem. Ref. Data, 1996, 25, 1, 1, https://doi.org/10.1063/1.555985
. [all data]
Eykman, 1889, 2
Eykman, J.F.,
Zur kryoskopischen Molekulargewichtsbestimmung,
Z. Physik. Chem., 1889, 4, 497-519. [all data]
Notes
Go To: Top, Phase change data, IR Spectrum, Mass spectrum (electron ionization), References
- Symbols used in this document:
Tfus Fusion (melting) point ΔfusH Enthalpy of fusion ΔsubH Enthalpy of sublimation ΔsubH° Enthalpy of sublimation at standard conditions ΔvapH° Enthalpy of vaporization at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
- The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.
- Customer support for NIST Standard Reference Data products.