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1H-Inden-1-one, 2,3-dihydro-

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Phase change data

Go To: Top, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, 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:
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

Quantity Value Units Method Reference Comment
Tboil517.2KN/AAldrich Chemical Company Inc., 1990BS
Quantity Value Units Method Reference Comment
Tfus313.KN/AHuckel and Wenzke, 1944Uncertainty assigned by TRC = 2. K; TRC
Tfus351.KN/AKadesch, 1944Uncertainty assigned by TRC = 2. K; TRC
Tfus313.KN/AVon Auwers, 1918Uncertainty assigned by TRC = 4. K; TRC
Tfus315.15KN/APerkin, 1896Uncertainty assigned by TRC = 1. K; TRC
Quantity Value Units Method Reference Comment
Deltasub18.8 ± 0.67kcal/molCMatos, Miranda, et al., 2007AC
Deltasub20.0 ± 0.2kcal/molGSVerevkin, 1998AC

Reduced pressure boiling point

Tboil (K) Pressure (atm) Reference Comment
514.70.972Weast and Grasselli, 1989BS

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
14.4 ± 0.1318. - 348.GSGudiño, Torres, et al., 1998AC

Enthalpy of fusion

DeltafusH (kcal/mol) Temperature (K) Method Reference Comment
4.21314.1DSCMatos, Miranda, et al., 2007AC
4.250312.9DSCVerevkin, 1998AC

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 by: Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi

Ionization energy determinations

IE (eV) Method Reference
9.31EIHansen and Undheim, 1975

IR Spectrum

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

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-3663
NIST MS number 231942

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

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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: 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 missing citation
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. 8989
Instrument Zeiss MM12 or PMQ II
Melting point 42
Boiling point 243; 129(12)

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

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

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Column type Active phase I Reference Comment
CapillaryDB-5MS1307.Varlet, Serot, et al., 200730. m/0.32 mm/0.5 «mu»m, He; Program: 70C => 5C/min => 85C(1min) => 3C/min => 165C => 10C/min => 280C(3min)
CapillaryLM-51292.Ré-Poppi and Santiago-Silva, 200230. m/0.25 mm/0.25 «mu»m, He; Program: 60C(2min) => 15C/min => 180C => 5C/min => 280C(5min)

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

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Column type Active phase I Reference Comment
CapillaryDB-51320.Mateo and Zumalacárregui, 199650. m/0.32 mm/0.25 «mu»m, He; Program: 40C (10min) => 3C/min => 95C => 10C/min => 270C (10min)
CapillaryPolydimethyl siloxane, unknown content of Ph-groups1285.Geldon, 1989Program: not specified

Normal alkane RI, polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryCarbowax 20M1973.Kawakami and Kobayashi, 1991He, 60. C @ 4. min, 2. K/min; Column length: 50. m; Column diameter: 0.25 mm; Tend: 180. C

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

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Column type Active phase I Reference Comment
CapillarySPB-5218.0Knobloch and Engewald, 199340. C @ 2. min, 4. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tend: 300. C

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

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-5216.9Lundstedt, Haglund, et al., 200330. m/0.25 mm/0.25 «mu»m; Program: not specified
CapillaryMethyl Silicone218.86Eckel, Ross, et al., 1993Program: not specified

References

Go To: Top, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, Notes

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

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

Huckel and Wenzke, 1944
Huckel, W.; Wenzke, U., The Association of Aromatic Alcohols, Z. Phys. Chem. (Leipzig), 1944, 193, 132-61. [all data]

Kadesch, 1944
Kadesch, R.G., Some New Aspects of the Ortho Effect. Cyclic Ketones Related to Acetophenone, J. Am. Chem. Soc., 1944, 66, 1207-13. [all data]

Von Auwers, 1918
Von Auwers, K., Justus Liebigs Ann. Chem., 1918, 415, 98. [all data]

Perkin, 1896
Perkin, W.H., LXIX. On Magnetic Rotatory Power, especially of Aromatic Compounds, J. Chem. Soc., 1896, 69, 1025-1257. [all data]

Matos, Miranda, et al., 2007
Matos, M. Agostinha R.; Miranda, Margarida S.; Pereira, Susana M.M.; Morais, Victor M.F.; Liebman, Joel F., The Experimental and Calculational Thermochemistry of 1,2,4,5-Benzenetetracarboxylic Dianhydride: Is This 10 «pi» Multiring Species Aromatic?, J. Phys. Chem. A, 2007, 111, 30, 7181-7188, https://doi.org/10.1021/jp071625n . [all data]

Verevkin, 1998
Verevkin, S.P., Thermochemistry of aromatic ketones. Experimental enthalpies of formation and structural effects, Thermochim. Acta, 1998, 310, 229-235. [all data]

Weast and Grasselli, 1989
CRC Handbook of Data on Organic Compounds, 2nd Editon, Weast,R.C and Grasselli, J.G., ed(s)., CRC Press, Inc., Boca Raton, FL, 1989, 1. [all data]

Gudiño, Torres, et al., 1998
Gudiño, Ramón; Torres, Luis Alfonso; Santillán, Rosa Luisa; Farfán, Norberto, The standard molar enthalpies of combustion and vaporization of three oxazolidines, The Journal of Chemical Thermodynamics, 1998, 30, 6, 671-679, https://doi.org/10.1006/jcht.1997.0317 . [all data]

Hansen and Undheim, 1975
Hansen, P.E.; Undheim, K., Mass spectrometry of onium compounds. XXIX. Ionisation potential in structure analysis of valence isomers, Acta Chem. Scand., Ser. B, 1975, 29, 221. [all data]

Varlet, Serot, et al., 2007
Varlet, V.; Serot, T.; Cardinal, M.; Knockaert, C.; Prost, C., Olfactometric Determination of the Most Potent Odor-Active Compounds in Salmon Muscle (Salmo salar) Smoked by Using Four Smoke Generation Techniques, J. Agric. Food Chem., 2007, 55, 11, 4518-4525, https://doi.org/10.1021/jf063468f . [all data]

Ré-Poppi and Santiago-Silva, 2002
Ré-Poppi, N.; Santiago-Silva, M.R., Identification of polycyclic aromatic hydrocarbons and methoxylated phenols in wood smoke emitted during production of charcoal, Chromatographia, 2002, 55, 7/8, 475-481, https://doi.org/10.1007/BF02492280 . [all data]

Mateo and Zumalacárregui, 1996
Mateo, J.; Zumalacárregui, J.M., Volatile compounds in chorizo and their changes during ripening, Meat Sci., 1996, 44, 4, 255-273, https://doi.org/10.1016/S0309-1740(96)00028-9 . [all data]

Geldon, 1989
Geldon, A.L., Ground Water Hydrology of the Central Raton Basin, Colorado and New Mexico, US Geological Survey, US Government Printing Office, 1989, 104. [all data]

Kawakami and Kobayashi, 1991
Kawakami, M.; Kobayashi, A., Volatitle constituents of greem mate and roasted mate, J. Agric. Food Chem., 1991, 39, 7, 1275-1279, https://doi.org/10.1021/jf00007a016 . [all data]

Knobloch and Engewald, 1993
Knobloch, T.; Engewald, W., Identification of some polar polycyclic compounds in emissions from brown-coal-fired residential stoves, J. Hi. Res. Chromatogr., 1993, 16, 4, 239-242, https://doi.org/10.1002/jhrc.1240160407 . [all data]

Lundstedt, Haglund, et al., 2003
Lundstedt, S.; Haglund, P.; Öberg, L., Degradation and formation of polycyclic aromatic compounds during bioslurry treatment of an aged gasworks soil, Environ. Toxicol. Chem., 2003, 22, 7, 1413-1420, https://doi.org/10.1002/etc.5620220701 . [all data]

Eckel, Ross, et al., 1993
Eckel, W.P.; Ross, B.; Isensee, R.K., Pentobarbital found in ground water, Ground Water, 1993, 31, 5, 801-804, https://doi.org/10.1111/j.1745-6584.1993.tb00853.x . [all data]


Notes

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