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Niacin

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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, 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-221.5 ± 1.5kJ/molCcbBickerton, Pilcher, et al., 1984Author was aware that data differs from previously reported values

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 by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Deltafsolid-344.9 ± 0.9kJ/molCcbBickerton, Pilcher, et al., 1984Author was aware that data differs from previously reported values
Deltafsolid-344.81 ± 0.92kJ/molCcrSato-Toshima, Kamagughi, et al., 1983Author was aware that data differs from previously reported values
Deltafsolid-344.97 ± 0.67kJ/molCcrJohnson, 1975 
Quantity Value Units Method Reference Comment
Deltacsolid-2730.83 ± 0.48kJ/molCcrSato-Toshima, Kamagughi, et al., 1983Author was aware that data differs from previously reported values
Deltacsolid-2730.67 ± 0.57kJ/molCcrJohnson, 1975 

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
AC - William E. Acree, Jr., James S. Chickos
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
Tfus510.48KN/AMalaviolle, De Maury, et al., 1987Uncertainty assigned by TRC = 0.5 K; determined for various conditions and heating rates; TRC
Quantity Value Units Method Reference Comment
Deltasub123.9 ± 3.7kJ/molMERibeiro da Silva, Gonçalves, et al., 2000Based on data from 352. - 360. K.; AC
Deltasub105.2 ± 0.6kJ/molN/ASabbah and Ider, 1999AC
Deltasub123.4 ± 1.2kJ/molCBickerton, Pilcher, et al., 1984Author was aware that data differs from previously reported values; ALS
Deltasub123.4 ± 1.2kJ/molCBickerton, Pilcher, et al., 1984AC

Enthalpy of sublimation

DeltasubH (kJ/mol) Temperature (K) Method Reference Comment
89.3473. - 498.TG,DTAMenon, Dollimore, et al., 2002AC
101.1 ± 0.6362.CSabbah and Ider, 1999AC

Enthalpy of fusion

DeltafusH (kJ/mol) Temperature (K) Reference Comment
30.000510.Allan, Geddes, et al., 1989DH
27.57509.1Wang, Tan, et al., 2004AC
97.1509.3Wang and Wang, 2004This value is considerably larger than values below—likely in error.; AC
26.7510.El Moussaoui, Chauvet, et al., 1993AC

Enthalpy of phase transition

DeltaHtrs (kJ/mol) Temperature (K) Initial Phase Final Phase Reference Comment
0.780451.95crystaline, IIcrystaline, IEl Moussaoui, Chauvet, et al., 1993, 2DH
26.700509.75crystaline, IliquidEl Moussaoui, Chauvet, et al., 1993, 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

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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: John E. Bartmess

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

C6H4NO2- + Hydrogen cation = Niacin

By formula: C6H4NO2- + H+ = C6H5NO2

Quantity Value Units Method Reference Comment
Deltar1399. ± 8.4kJ/molCIDCSchafman and Wenthold, 2007gas phase
Deltar1395. ± 12.kJ/molG+TSBreuker, Knochenmuss, et al., 1999gas phase; Acid: nicotinic acid
Quantity Value Units Method Reference Comment
Deltar1370. ± 9.2kJ/molH-TSSchafman and Wenthold, 2007gas phase
Deltar1366. ± 11.kJ/molIMRBBreuker, Knochenmuss, et al., 1999gas phase; Acid: nicotinic acid

Gas phase ion energetics data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry 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:
B - John E. Bartmess
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi

Ionization energy determinations

IE (eV) Method Reference Comment
9.38PEDougherty, Younathan, et al., 1978LLK

De-protonation reactions

C6H4NO2- + Hydrogen cation = Niacin

By formula: C6H4NO2- + H+ = C6H5NO2

Quantity Value Units Method Reference Comment
Deltar1399. ± 8.4kJ/molCIDCSchafman and Wenthold, 2007gas phase; B
Deltar1395. ± 12.kJ/molG+TSBreuker, Knochenmuss, et al., 1999gas phase; Acid: nicotinic acid; B
Quantity Value Units Method Reference Comment
Deltar1370. ± 9.2kJ/molH-TSSchafman and Wenthold, 2007gas phase; B
Deltar1366. ± 11.kJ/molIMRBBreuker, Knochenmuss, et al., 1999gas phase; Acid: nicotinic acid; B

IR Spectrum

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

Data compiled by: Coblentz Society, Inc.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director


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, 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-5913
NIST MS number 233225

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, 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, Eugeny B. Stern, Antonina A. Goncharova, 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 Bartecki, Szoke, et al., 1966
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. 8651
Instrument Beckman DU
Melting point 236.6
Boiling point sub

References

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, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Bickerton, Pilcher, et al., 1984
Bickerton, J.; Pilcher, G.; Al-Takhin, G., Enthalpies of combustion of the three aminopyridines and the three cyanopyridines, J. Chem. Thermodyn., 1984, 16, 373-378. [all data]

Sato-Toshima, Kamagughi, et al., 1983
Sato-Toshima, T.; Kamagughi, A.; Nishiyama, K.; Sakiyama, M.; Seki, S., Enthalpies of combustion of organic compounds. IV. Acetaneilide and nicotinic acid, Bull. Chem. Soc. Jpn., 1983, 56, 51-54. [all data]

Johnson, 1975
Johnson, W.H., The enthalpies of combustion and formation of nicotinic acid and creatinine, J. Res. NBS, 1975, 79, 425-429. [all data]

Malaviolle, De Maury, et al., 1987
Malaviolle, R.; De Maury, G.; Chauvet, A.; Terol, A.; Masse, J., Study of the Binaries Khelline I - Nicotinic Acid and Khelline I - Nicotinamide, Thermochim. Acta, 1987, 121, 283. [all data]

Ribeiro da Silva, Gonçalves, et al., 2000
Ribeiro da Silva, Maria D.M.C.; Gonçalves, Jorge M.; Acree, W.E., Jr., Standard molar enthalpy of sublimation of crystalline 3-pyridinecarboxylic acid, The Journal of Chemical Thermodynamics, 2000, 32, 8, 1071-1073, https://doi.org/10.1006/jcht.2000.0675 . [all data]

Sabbah and Ider, 1999
Sabbah, Raphaël; Ider, Safi, Energétique des liaisons inter- et intramoléculaires dans les trois acides carboxypyridiniques (acides picolinique, nicotinique et isonicotinique), Revue canadienne de chimie, 1999, 77, 2, 249-257, https://doi.org/10.1139/cjc-77-2-249 . [all data]

Menon, Dollimore, et al., 2002
Menon, Divya; Dollimore, David; Alexander, Kenneth S., A TG--DTA study of the sublimation of nicotinic acid, Thermochimica Acta, 2002, 392-393, 237-241, https://doi.org/10.1016/S0040-6031(02)00106-5 . [all data]

Allan, Geddes, et al., 1989
Allan, J.R.; Geddes, W.C.; Hindle, C.S.; Orr, A.E., Thermal analysis studies on pyridine carboxylic acid complexes of zinc(II), Thermochim. Acta, 1989, 153, 249-256. [all data]

Wang, Tan, et al., 2004
Wang, S.X.; Tan, Z.C.; Di, Y.Y.; Xu, F.; Wang, M.H.; Sun, L.X.; Zhang, T., Calorimetric study and thermal analysis of crystalline nicotinic acid, Journal of Thermal Analysis and Calorimetry, 2004, 76, 1, 335-342, https://doi.org/10.1023/B:JTAN.0000027833.24442.a0 . [all data]

Wang and Wang, 2004
Wang, Liu-Cheng; Wang, Fu-An, Solubilities of niacin in sulfuric acid + water and 3-picoline + sulfuric acid + water from (292.65--361.35) K, Fluid Phase Equilibria, 2004, 226, 289-293, https://doi.org/10.1016/j.fluid.2004.06.050 . [all data]

El Moussaoui, Chauvet, et al., 1993
El Moussaoui, A.; Chauvet, A.; Masse, J., Solid-state interaction of nordazepam-III and nicotinic-acid, J. Therm. Anal., 1993, 39, 5, 619. [all data]

El Moussaoui, Chauvet, et al., 1993, 2
El Moussaoui, A.; Chauvet, A.; Masse, J., Study of the solid-state interactions of Nordazepam III-nicotinic acid binary, J. Therm. Anal., 1993, 39(5), 619-632. [all data]

Schafman and Wenthold, 2007
Schafman, B.S.; Wenthold, P.G., Regioselectivity of pyridine deprotonation in the gas phase, J. Org. Chem., 2007, 72, 5, 1645-1651, https://doi.org/10.1021/jo062117x . [all data]

Breuker, Knochenmuss, et al., 1999
Breuker, K.; Knochenmuss, R.; Zenobi, R., Gas-phase basicities of deprotonated matrix-assisted laser desorption/ionization matrix molecules, Int. J. Mass Spectrom., 1999, 184, 1, 25-38, https://doi.org/10.1016/S1387-3806(98)14200-8 . [all data]

Dougherty, Younathan, et al., 1978
Dougherty, D.; Younathan, E.S.; Voll, R.; Abdulnur, S.; McGlynn, S.P., Photoelectron spectroscopy of some biological molecules, J. Electron Spectrosc. Relat. Phenom., 1978, 13, 379. [all data]

Bartecki, Szoke, et al., 1966
Bartecki, A.; Szoke, J.; Varsanyi, G.; Vizesy, M., Absorption spectra in the ultraviolet and visible region. Volume 3, Academic Press Inc., New York, 1966, 278. [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, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, References