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Thymine

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Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering 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 by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Deltafgas-78.6 ± 1.0kcal/molCcrNabavian, Sabbah, et al., 1977 

Condensed phase thermochemistry 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 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
Deltafliquid-110.61 ± 0.20kcal/molCcrNabavian, Sabbah, et al., 1977ALS
Quantity Value Units Method Reference Comment
Deltacliquid-564.59 ± 0.20kcal/molCcrNabavian, Sabbah, et al., 1977ALS
Quantity Value Units Method Reference Comment
Deltacsolid-566.1kcal/molCcbFischer and Wrede, 1904Heat of combustion corrected for pressure; ALS
Deltacsolid-565.80kcal/molCcbLemoult, 1904ALS

Constant pressure heat capacity of solid

Cp,solid (cal/mol*K) Temperature (K) Reference Comment
35.90298.Kilday, 1978DH
36.19298.15Alvarez and Biltonen, 1973DH

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 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
Tfus321.3KN/AEykman, 1889Uncertainty assigned by TRC = 1. K; TRC
Quantity Value Units Method Reference Comment
Deltavap32.1 ± 1.0kcal/molVNabavian, Sabbah, et al., 1977ALS
Quantity Value Units Method Reference Comment
Deltasub31.38 ± 0.96kcal/molN/ABurkinshaw and Mortimer, 1984AC
Deltasub33.0 ± 2.4kcal/molTEFerro, Bencivenni, et al., 1980AC
Deltasub32.1 ± 1.0kcal/molCNabavian, Sabbah, et al., 1977, 2AC

Enthalpy of sublimation

DeltasubH (kcal/mol) Temperature (K) Method Reference Comment
30.04 ± 0.86411.MEBurkinshaw and Mortimer, 1984Based on data from 383. - 438. K.; AC
29.73 ± 0.31403.QRTeplitsky, Yanson, et al., 1980Based on data from 378. - 428. K.; AC

Enthalpy of fusion

DeltafusH (kcal/mol) Temperature (K) Reference Comment
4.185321.3Domalski and Hearing, 1996AC
4.1850321.3Eykman, 1889, 2DH

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:


Reaction thermochemistry data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, Ion clustering 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:
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
RCD - Robert C. Dunbar

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.

Individual Reactions

C5H7N2O2+ + Thymine = (C5H7N2O2+ bullet Thymine)

By formula: C5H7N2O2+ + C5H6N2O2 = (C5H7N2O2+ bullet C5H6N2O2)

Quantity Value Units Method Reference Comment
Deltar30.1kcal/molPHPMSMeot-Ner (Mautner), 1979gas phase; M
Quantity Value Units Method Reference Comment
Deltar37.cal/mol*KPHPMSMeot-Ner (Mautner), 1979gas phase; M

Sodium ion (1+) + Thymine = (Sodium ion (1+) bullet Thymine)

By formula: Na+ + C5H6N2O2 = (Na+ bullet C5H6N2O2)

Quantity Value Units Method Reference Comment
Deltar32.3 ± 0.9kcal/molCIDTRodgers and Armentrout, 2000RCD
Deltar34.4kcal/molCIDCCerda and Wesdemiotis, 1996RCD

Potassium ion (1+) + Thymine = (Potassium ion (1+) bullet Thymine)

By formula: K+ + C5H6N2O2 = (K+ bullet C5H6N2O2)

Quantity Value Units Method Reference Comment
Deltar24.4kcal/molCIDCCerda and Wesdemiotis, 1996RCD

Gas phase ion energetics 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 evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias

Data compiled as indicated in comments:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
B - John E. Bartmess

Quantity Value Units Method Reference Comment
Proton affinity (review)210.5kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity203.2kcal/molN/AHunter and Lias, 1998HL

Electron affinity determinations

EA (eV) Method Reference Comment
0.0690 ± 0.0070LPESHendricks, Lyapustina, et al., 1996 Aflatooni, Gallup, et al., 1998: vertical attachment EA = -0.29 eV; B
2.40 ± 0.10LPESLi, Bowen, et al., 2007valence state of rare tautomer(N3-H to C5) inferred from calculations; B
0.06999N/ADesfrancois, Abdoul-Carime, et al., 1999B
0.0620 ± 0.0080LPESSchiedt, Weinkauf, et al., 1998B
0.068 ± 0.020N/ADesfrancois, Abdoul-Carime, et al., 1996B

Ionization energy determinations

IE (eV) Method Reference Comment
9.0 ± 0.1EIVerkin, Sukodub, et al., 1976LLK
9.4 ± 0.1EILifschitz, Bergmann, et al., 1967RDSH
9.20PEDougherty, Wittel, et al., 1976Vertical value; LLK
9.02PELauer, Schafer, et al., 1975Vertical value; LLK
9.14 ± 0.03PEHush and Cheung, 1975Vertical value; LLK

Ion clustering data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics 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:
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
RCD - Robert C. Dunbar

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. Searches may be limited to ion clustering reactions. A general reaction search form is also available.

Clustering reactions

C5H7N2O2+ + Thymine = (C5H7N2O2+ bullet Thymine)

By formula: C5H7N2O2+ + C5H6N2O2 = (C5H7N2O2+ bullet C5H6N2O2)

Quantity Value Units Method Reference Comment
Deltar30.1kcal/molPHPMSMeot-Ner (Mautner), 1979gas phase; M
Quantity Value Units Method Reference Comment
Deltar37.cal/mol*KPHPMSMeot-Ner (Mautner), 1979gas phase; M

Potassium ion (1+) + Thymine = (Potassium ion (1+) bullet Thymine)

By formula: K+ + C5H6N2O2 = (K+ bullet C5H6N2O2)

Quantity Value Units Method Reference Comment
Deltar24.4kcal/molCIDCCerda and Wesdemiotis, 1996RCD

Sodium ion (1+) + Thymine = (Sodium ion (1+) bullet Thymine)

By formula: Na+ + C5H6N2O2 = (Na+ bullet C5H6N2O2)

Quantity Value Units Method Reference Comment
Deltar32.3 ± 0.9kcal/molCIDTRodgers and Armentrout, 2000RCD
Deltar34.4kcal/molCIDCCerda and Wesdemiotis, 1996RCD

IR Spectrum

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, 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 by: Coblentz Society, Inc.

Condensed Phase Spectrum

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IR spectrum
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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

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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

This IR spectrum is from the Coblentz Society's evaluated infrared reference spectra collection.


Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, 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 by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Spectrum

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Mass spectrum
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Additional Data

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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

All mass spectra in this site (plus many more) are available from the NIST/EPA/NIH Mass Spectral Library. Please see the following for information about the library and its accompanying search program.


UV/Visible spectrum

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, 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 by: Victor Talrose, Alexander N. Yermakov, Alexy A. Usov, Antonina A. Goncharova, Axlexander N. Leskin, Natalia A. Messineva, Natalia V. Trusova, Margarita V. Efimkina

Spectrum

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UVVis spectrum
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Additional Data

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Source Wilson, 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. 11048
Instrument n.i.g.
Melting point 316

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering 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.

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]

Fischer and Wrede, 1904
Fischer, E.; Wrede, F., Uber die Verbrennungswarme einiger organischer Verbindungen, Sitzungsber. Dtsch. Akad. Wiss. Berlin Kl. Math. Phys. Tech., 1904, 687-715. [all data]

Lemoult, 1904
Lemoult, M.P., Remarques sur une serie recenie de determinations calorimetriques, Compt. Rend., 1904, 663-635. [all data]

Kilday, 1978
Kilday, M.V., Enthalpies of solution of the nucleic acid bases. 2. Thymine in water, J. Res., 1978, NBS 83, 529-537. [all data]

Alvarez and Biltonen, 1973
Alvarez, J.; Biltonen, R., Nucleic acid-solvent interactions: temperature dependence of the heat of solution of thymine in water and ethanol, Biopolymers, 1973, 12, 1815-1828. [all data]

Eykman, 1889
Eykman, J.F., Z. Phys. Chem., Stoechiom. Verwandtschaftsl., 1889, 4, 497. [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]

Meot-Ner (Mautner), 1979
Meot-Ner (Mautner), M., Ion Thermochemistry of Low Volatility Compounds in the Gas Phase. II. Intrinsic Basicities and Hydrogen Bonded Dimers of Nitrogen Heterocyclics and Nucleic Bases, J. Am. Chem. Soc., 1979, 101, 9, 2396, https://doi.org/10.1021/ja00503a027 . [all data]

Rodgers and Armentrout, 2000
Rodgers, M.T.; Armentrout, P.B., Noncovalent Interactions of Nucleic Acid Bases (Uracil, Thymine, and Adenine) with Alkali Metal Ions. Threshold Collision-Induced Dissociation and Theoretical Studies, J. Am. Chem. Soc., 2000, 121, 35, 8548, https://doi.org/10.1021/ja001638d . [all data]

Cerda and Wesdemiotis, 1996
Cerda, B.A.; Wesdemiotis, C., PAs of Peptides, J. Am. Chem. Soc., 1996, 118, 11884. [all data]

Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G., Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update, J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018 . [all data]

Hendricks, Lyapustina, et al., 1996
Hendricks, J.H.; Lyapustina, S.A.; de Clercq, H.L.; Snodgrass, J.T.; Bowen, K.H., Dipole bound, nucleic Acid Base Anions Studied via Negative Ion Photoelectron Spectroscopy, J. Chem. Phys., 1996, 104, 19, 7788, https://doi.org/10.1063/1.471482 . [all data]

Aflatooni, Gallup, et al., 1998
Aflatooni, K.; Gallup, G.A.; Burrows, P.D., Electron Attachment Energies of the DNA Bases, J. Phys. Chem., 1998, 102, 31, 6205, https://doi.org/10.1021/jp980865n . [all data]

Li, Bowen, et al., 2007
Li, X.; Bowen, K.H.; Haranczyk, M.; Bachorz, R.A.; Mazurkiewicz, K.; Rak, J.; Gutowski, M., Photoelectron spectroscopy of adiabatically bound valence anions of rare tautomers of the nucleic acid bases, J. Chem. Phys., 2007, 127, 17, 174309, https://doi.org/10.1063/1.2795719 . [all data]

Desfrancois, Abdoul-Carime, et al., 1999
Desfrancois, C.; Abdoul-Carime, H.; Carles, S.; Periquet, V.; Schermann, J.P.; Smith, D.M.A.; Adamowicz, L., Experimental and theoretical ab initio study of the influence of N-methylation on the dipole-bound electron affinities of thymine and uracil, J. Chem. Phys., 1999, 110, 24, 11876-11883, https://doi.org/10.1063/1.479175 . [all data]

Schiedt, Weinkauf, et al., 1998
Schiedt, J.; Weinkauf, R.; Neumark, D.M.; Schlag, E.W., Anion spectroscopy of uracil, thymine and the amino-oxo and amino-hydroxy tautomers of cytosine and their water clusters, Chem. Phys., 1998, 239, 1-3, 511-524, https://doi.org/10.1016/S0301-0104(98)00361-9 . [all data]

Desfrancois, Abdoul-Carime, et al., 1996
Desfrancois, C.; Abdoul-Carime, H.; Schermann, J.P., Electron Attachment to Isolated Nucleic Acid Bases, J. Chem. Phys., 1996, 104, 19, 7792, https://doi.org/10.1063/1.471484 . [all data]

Verkin, Sukodub, et al., 1976
Verkin, B.I.; Sukodub, L.F.; Yanson, I.K., Ionization potentials of nitrogenous bases of of nucleic acids, Dokl. Akad. Nauk SSSR, 1976, 228, 1452. [all data]

Lifschitz, Bergmann, et al., 1967
Lifschitz, C.; Bergmann, E.D.; Pullman, B., The ionization potentials of biological purines and pyrimidines, Tetrahedron Lett., 1967, 4583. [all data]

Dougherty, Wittel, et al., 1976
Dougherty, D.; Wittel, K.; Meeks, J.; McGlynn, S.P., Photoelectron spectroscopy of carbonyls. Ureas, uracils, and thymine, J. Am. Chem. Soc., 1976, 98, 3815. [all data]

Lauer, Schafer, et al., 1975
Lauer, G.; Schafer, W.; Schweig, A., Functional subunits in the nucleic acid bases uracil and thymine, Tetrahedron Lett., 1975, 45, 3939. [all data]

Hush and Cheung, 1975
Hush, N.S.; Cheung, A.S., Ionization potentials and donor properties of nucleic acid bases and related compounds, Chem. Phys. Lett., 1975, 34, 11. [all data]

Wilson, 1948
Wilson, W., J. Chem. Soc., 1948, 1157. [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, References