Niacin

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Gas 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
Δfgas-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
Δfsolid-344.9 ± 0.9kJ/molCcbBickerton, Pilcher, et al., 1984Author was aware that data differs from previously reported values
Δfsolid-344.81 ± 0.92kJ/molCcrSato-Toshima, Kamagughi, et al., 1983Author was aware that data differs from previously reported values
Δfsolid-344.97 ± 0.67kJ/molCcrJohnson, 1975 
Quantity Value Units Method Reference Comment
Δcsolid-2730.83 ± 0.48kJ/molCcrSato-Toshima, Kamagughi, et al., 1983Author was aware that data differs from previously reported values
Δcsolid-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
Δsub123.9 ± 3.7kJ/molMERibeiro da Silva, Gonçalves, et al., 2000Based on data from 352. to 360. K.; AC
Δsub105.2 ± 0.6kJ/molN/ASabbah and Ider, 1999AC
Δsub123.4 ± 1.2kJ/molCBickerton, Pilcher, et al., 1984Author was aware that data differs from previously reported values; ALS
Δsub123.4 ± 1.2kJ/molCBickerton, Pilcher, et al., 1984AC

Enthalpy of sublimation

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

Enthalpy of fusion

ΔfusH (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

ΔHtrs (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
Δr1399. ± 8.4kJ/molCIDCSchafman and Wenthold, 2007gas phase
Δr1395. ± 12.kJ/molG+TSBreuker, Knochenmuss, et al., 1999gas phase; Acid: nicotinic acid
Quantity Value Units Method Reference Comment
Δr1370. ± 9.2kJ/molH-TSSchafman and Wenthold, 2007gas phase
Δr1366. ± 11.kJ/molIMRBBreuker, Knochenmuss, et al., 1999gas phase; Acid: nicotinic acid

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 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
Δr1399. ± 8.4kJ/molCIDCSchafman and Wenthold, 2007gas phase; B
Δr1395. ± 12.kJ/molG+TSBreuker, Knochenmuss, et al., 1999gas phase; Acid: nicotinic acid; B
Quantity Value Units Method Reference Comment
Δr1370. ± 9.2kJ/molH-TSSchafman and Wenthold, 2007gas phase; B
Δr1366. ± 11.kJ/molIMRBBreuker, Knochenmuss, et al., 1999gas phase; Acid: nicotinic acid; B

IR Spectrum

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Data compiled by: Coblentz Society, Inc.

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


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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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.


Gas Chromatography

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

Kovats' RI, non-polar column, isothermal

View large format table.

Column type Active phase Temperature (C) I Reference Comment
CapillaryDB-1130.1340.Japp, Gill, et al., 198730. m/0.53 mm/1.5 μm, N2

Van Den Dool and Kratz RI, non-polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
PackedSE-301335.Perrigo and Peel, 1981N2, Chromosorb W, 130. C @ 2. min, 8. K/min, 290. C @ 8. min; Column length: 1.8 m

Normal alkane RI, non-polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
OtherMethyl Silicone1335.Ardrey and Moffat, 1981Program: not specified

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), Gas Chromatography, 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]

Japp, Gill, et al., 1987
Japp, M.; Gill, R.; Osselton, M.D., Comparison of drug retention indices determined on packed, wide bore capillary and narrow bore capillary columns, J. Forensic Sci., 1987, 32, 6, 1574-1586. [all data]

Perrigo and Peel, 1981
Perrigo, B.J.; Peel, H.W., The use of retention indices and temperature-programmed gas chromatography in analytical toxicology, J. Chromatogr. Sci., 1981, 19, 5, 219-226, https://doi.org/10.1093/chromsci/19.5.219 . [all data]

Ardrey and Moffat, 1981
Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 1981, 220, 3, 195-252, https://doi.org/10.1016/S0021-9673(00)81925-1 . [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), Gas Chromatography, References