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Naphthalene, 1-nitro-

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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
Deltafsolid45.73kJ/molCcbRinkenbach, 1930Author hf298_condensed[kcal/mol]=7.147
Quantity Value Units Method Reference Comment
Deltacsolid-4978.50kJ/molCcbBadoche, 1937 
Deltacsolid-4981.26kJ/molCcbRinkenbach, 1930Author hf298_condensed[kcal/mol]=7.147

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:
BS - Robert L. Brown and Stephen E. Stein
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

Quantity Value Units Method Reference Comment
Tboil577.2KN/AAldrich Chemical Company Inc., 1990BS
Quantity Value Units Method Reference Comment
Tfus327.7KN/ARampolla and Smyth, 1958Uncertainty assigned by TRC = 0.4 K; TRC
Tfus329.39KN/ACampetti, 1914Uncertainty assigned by TRC = 3. K; isomer not identified; TRC
Tfus330.KN/ABattelli, 1884Uncertainty assigned by TRC = 1. K; TRC
Quantity Value Units Method Reference Comment
Deltasub95.1 ± 0.4kJ/molMERibeiro da Silva, Amaral, et al., 2006Based on data from 305. - 321. K.; AC

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
66.4347.AStephenson and Malanowski, 1987Based on data from 332. - 580. K.; AC

Enthalpy of sublimation

DeltasubH (kJ/mol) Temperature (K) Method Reference Comment
94.4 ± 0.4313.MERibeiro da Silva, Amaral, et al., 2006Based on data from 305. - 321. K.; AC
106.9328.5N/AStephenson and Malanowski, 1987Based on data from 325. - 332. K.; AC
68.5 ± 1.9283.CRadchenko and Kitaigorodskii, 1974ALS

Enthalpy of fusion

DeltafusH (kJ/mol) Temperature (K) Method Reference Comment
17.3328.9DSCKestens, Auclair, et al., 2010AC
18.43329.9N/AAcree, 1991AC

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:


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:
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
B - John E. Bartmess

Electron affinity determinations

EA (eV) Method Reference Comment
1.23 ± 0.10TDEqHeinis, Chowdhury, et al., 1993«DELTA»Gea(423 K)= -27.9 kcal/mol «DELTA»Sea=-0.9; B
<1.240 ± 0.050PDMock and Grimsrud, 1989B

Ionization energy determinations

IE (eV) Method Reference Comment
8.59PEKlasinc, Kovac, et al., 1983LBLHLM
8.60 ± 0.01PIKotov and Potapov, 1972LLK

IR Spectrum

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Data compiled by: Coblentz Society, Inc.


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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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 Chemical Concepts
NIST MS number 156440

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Gas Chromatography

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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

Kovats' RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryDB-5140.1615.66Hobbs and Conde, 199230. m/0.25 mm/0.25 «mu»m
CapillaryDB-5140.1615.84Hobbs and Conde, 199230. m/0.25 mm/0.25 «mu»m
CapillarySE-30180.1597.Korhonen and Lind, 1985N2; Column length: 25. m; Column diameter: 0.33 mm

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

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Column type Active phase I Reference Comment
CapillaryDB-51610.84Hobbs and Conde, 199230. m/0.25 mm/0.25 «mu»m, 5. K/min; Tstart: 40. C; Tend: 300. C
CapillaryDB-51612.87Hobbs and Conde, 199230. m/0.25 mm/0.25 «mu»m, 5. K/min; Tstart: 40. C; Tend: 300. C
CapillarySE-301586.Korhonen and Lind, 1985N2, 10. K/min; Column length: 25. m; Column diameter: 0.33 mm; Tstart: 100. C; Tend: 320. C
CapillarySE-301589.Korhonen and Lind, 1985N2, 6. K/min; Column length: 25. m; Column diameter: 0.33 mm; Tstart: 140. C; Tend: 320. C

Normal alkane RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillarySE-30200.1618.Korhonen and Lind, 1985N2; Column length: 25. m; Column diameter: 0.33 mm

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

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Column type Active phase I Reference Comment
CapillarySqualane1597.Chen, 2008Program: not specified

Lee's RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillarySE-52274.40White, Robbat, et al., 198330. m/0.3 mm/0.25 «mu»m, He, 4. K/min; Tstart: 25. C; Tend: 295. C
CapillarySE-52274.18White, Robbat, et al., 198330. m/0.2 mm/0.25 «mu»m, He, 4. K/min; Tstart: 25. C; Tend: 295. C
CapillarySE-52266.70White, Robbat, et al., 198330. m/0.3 mm/0.25 «mu»m, He, 4. K/min; Tstart: 100. C; Tend: 300. C
CapillarySE-52274.07White, Robbat, et al., 198330. m/0.3 mm/0.25 «mu»m, He, 4. K/min; Tstart: 40. C; Tend: 300. C
CapillarySE-52272.40White, Robbat, et al., 198330. m/0.3 mm/0.25 «mu»m, He, 4. K/min; Tstart: 70. C; Tend: 300. C
CapillarySE-52274.95Vassilaros, Kong, et al., 198220. m/0.30 mm/0.25 «mu»m, H2, 40. C @ 2. min, 4. K/min; Tend: 265. C

Lee's RI, non-polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryOV-101273.0Tucminen, Wickstrom, et al., 1986Program: not specified
CapillaryOV-101274.0Tucminen, Wickstrom, et al., 1986Program: not specified

References

Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, NIST Free Links, Notes

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

Rinkenbach, 1930
Rinkenbach, W.H., The heats of combustion and formation of aromatic nitro compounds, J. Am. Chem. Soc., 1930, 52, 115-120. [all data]

Badoche, 1937
Badoche, M., Determinations de la chaleur de combustion de quelques derives nitres du naphtalene, Bull. Soc. Chim. France, 1937, 4, 549-557. [all data]

Aldrich Chemical Company Inc., 1990
Aldrich Chemical Company Inc., Catalog Handbook of Fine Chemicals, Aldrich Chemical Company, Inc., Milwaukee WI, 1990, 1. [all data]

Rampolla and Smyth, 1958
Rampolla, R.W.; Smyth, C.P., J. Am. Chem. Soc., 1958, 80, 1057. [all data]

Campetti, 1914
Campetti, A., Specific heats of some binary liquid mixtures., Atti R. Accad. Naz. Lincei, Mem. Cl. Sci. Fis. Mat. Nat., 1914, 48, 968-77. [all data]

Battelli, 1884
Battelli, A., Atti del Reale Istituto Veneto di Scienze Lettere ed Arti, 1884, 3, 1781. [all data]

Ribeiro da Silva, Amaral, et al., 2006
Ribeiro da Silva, Manuel A.V.; Amaral, Luísa M.P.F.; Santos, Ana Filipa L.O.M.; Gomes, José R.B., Thermochemistry of nitronaphthalenes and nitroanthracenes, The Journal of Chemical Thermodynamics, 2006, 38, 6, 748-755, https://doi.org/10.1016/j.jct.2005.08.007 . [all data]

Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw, Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2 . [all data]

Radchenko and Kitaigorodskii, 1974
Radchenko, L.G.; Kitaigorodskii, A.I., The vapour pressures and heats of sublimation of naphthalene, biphenyl, octafluoronaphthalene, decafluorobiphenyl, acenaphthene and «alpha»-nitronaphthalene, Russ. J. Phys. Chem. (Engl. Transl.), 1974, 48, 1595. [all data]

Kestens, Auclair, et al., 2010
Kestens, Vikram; Auclair, Guy; Drozdzewska, Katarzyna; Held, Andrea; Roebben, Gert; Linsinger, Thomas, Thermodynamic property values of selected polycyclic aromatic hydrocarbons measured by differential scanning calorimetry, J Therm Anal Calorim, 2010, 99, 1, 245-261, https://doi.org/10.1007/s10973-009-0440-6 . [all data]

Acree, 1991
Acree, William E., Thermodynamic properties of organic compounds: enthalpy of fusion and melting point temperature compilation, Thermochimica Acta, 1991, 189, 1, 37-56, https://doi.org/10.1016/0040-6031(91)87098-H . [all data]

Heinis, Chowdhury, et al., 1993
Heinis, T.; Chowdhury, S.; Kebarle, P., Electron Affinities of Naphthalene, Anthracene and Substituted Naphthalenes and Anthracenes, Org. Mass Spectrom., 1993, 28, 4, 358, https://doi.org/10.1002/oms.1210280416 . [all data]

Mock and Grimsrud, 1989
Mock, R.S.; Grimsrud, E.P., Gas-Phase Electron Photodetachment Spectroscopy of the Molecular Anions of Nitroaromatic Hydrocarbons at Atmospheric Pressure, J. Am. Chem. Soc., 1989, 111, 8, 2861, https://doi.org/10.1021/ja00190a020 . [all data]

Klasinc, Kovac, et al., 1983
Klasinc, L.; Kovac, B.; Gusten, H., Photoelectron spectra of acenes. Electronic structure and substituent effects, Pure Appl. Chem., 1983, 55, 289. [all data]

Kotov and Potapov, 1972
Kotov, B.V.; Potapov, V.K., Ionization potentials of strong organic electron acceptors, Khim. Vys. Energ., 1972, 6, 375. [all data]

Hobbs and Conde, 1992
Hobbs, J.R.; Conde, E.P., Gas chromatographic retention indices of explosives and nitro-compounds in Advances in Analysis and Detection of Explosives: Proceedings of the 4th International Symposium on Analysis of Detection of Explosives, September 7-10, 1992, Jerusalem Israel, J. Yinon, ed(s)., Kluwer Academic Publishers, Netherlands, 1992, 153-164. [all data]

Korhonen and Lind, 1985
Korhonen, I.O.O.; Lind, M.A., Gas-liquid chromatographic analyses. XXXIV. Separation and retention indices with retention increments of some nitrated polynuclear aromatic hydrocarbons on a low-polarity (SE-30) capillary column, J. Chromatogr., 1985, 322, 71-81, https://doi.org/10.1016/S0021-9673(01)97660-5 . [all data]

Chen, 2008
Chen, H.-F., Quantitative prediction of gas chromatography retention indices with support vector machines, radial basis neutral networks and multiple linear regression, Anal. Chim. Acta, 2008, 609, 1, 24-36, https://doi.org/10.1016/j.aca.2008.01.003 . [all data]

White, Robbat, et al., 1983
White, C.M.; Robbat, A., Jr.; Hoes, R.M., Gas chromatographic retention characteristics of nitrated polycyclic aromatic hydrocarbons on SE-52, Chromatographia, 1983, 17, 11, 605-612, https://doi.org/10.1007/BF02261944 . [all data]

Vassilaros, Kong, et al., 1982
Vassilaros, D.L.; Kong, R.C.; Later, D.W.; Lee, M.L., Linear retention index system for polycyclic aromatic compounds. Critical evaluation and additional indices, J. Chromatogr., 1982, 252, 1-20, https://doi.org/10.1016/S0021-9673(01)88394-1 . [all data]

Tucminen, Wickstrom, et al., 1986
Tucminen, A.; Wickstrom, K.; Pyysalo, H., Determination of Polycyclic Aromatic Compounds by GLC-Selected Ion Monitoring (SIM) Technique, J. Hi. Res. Chromatogr. Chromatogr. Comm., 1986, 9, 8, 469-471, https://doi.org/10.1002/jhrc.1240090813 . [all data]


Notes

Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, NIST Free Links, References