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1,3-Dioxane, 4-methyl-

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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 as indicated in comments:
DRB - Donald R. Burgess, Jr.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Deltafgas-90.08kcal/molN/APihlaja and Luoma, 1968Value computed using «DELTA»fHliquid° value of -416.1±2.9 kj/mol from Pihlaja and Luoma, 1968 and «DELTA»vapH° value of 39.2 kj/mol from Pihlaja and Heikkila, 1967.; DRB
Deltafgas-90.45 ± 0.45kcal/molCcbPihlaja and Heikkila, 1967ALS

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
Deltafliquid-99.44 ± 0.69kcal/molCcbPihlaja and Luoma, 1968 
Deltafliquid-99.81 ± 0.15kcal/molCcbPihlaja and Heikkila, 1967 
Quantity Value Units Method Reference Comment
Deltacliquid-712.39 ± 0.69kcal/molCcbPihlaja and Luoma, 1968Corresponding «DELTA»fliquid = -99.44 kcal/mol (simple calculation by NIST; no Washburn corrections)
Deltacliquid-712.03 ± 0.08kcal/molCcbPihlaja and Heikkila, 1967Corresponding «DELTA»fliquid = -99.80 kcal/mol (simple calculation by NIST; no Washburn corrections)
Deltacliquid-709.8 ± 0.2kcal/molCcbSkuratov, Kozina, et al., 1957At 20C; Corresponding «DELTA»fliquid = -102.0 kcal/mol (simple calculation by NIST; no Washburn corrections)

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
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.
AC - William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Tboil387.2KN/AWeast and Grasselli, 1989BS
Tboil383. - 388.KN/AFrinton Laboratories Inc., 1986BS
Tboil387.15KN/AFarberov and Speranskaya, 1958Uncertainty assigned by TRC = 1.5 K; TRC
Quantity Value Units Method Reference Comment
Deltavap9.4 ± 0.3kcal/molVPihlaja and Heikkila, 1967ALS
Deltavap9.37kcal/molN/APihlaja and Heikkila, 1967DRB

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
10.4 ± 0.07273. - 313.GSVerevkin, Peng, et al., 1998See also Verevkin, 2002.; AC

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

Ionization energy determinations

IE (eV) Method Reference Comment
10.04PEAsfandiarov and Zykov, 1983Vertical value; LBLHLM

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

Gas Phase Spectrum

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IR spectrum
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Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.

Additional Data

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Owner NIST Standard Reference Data Program
Collection (C) 2018 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin Sadtler Research Labs Under US-EPA Contract
State gas

This IR spectrum is from the NIST/EPA Gas-Phase Infrared Database .


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 NIST Mass Spectrometry Data Center, 1990.
NIST MS number 118880

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

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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
CapillaryOV-101130.777.Misharina, Golovnya, et al., 199350. m/0.32 mm/0.5 «mu»m, He
PackedApiezon L120.747.Bogoslovsky, Anvaer, et al., 1978Celite 545
PackedApiezon L160.772.Bogoslovsky, Anvaer, et al., 1978Celite 545

Normal alkane RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
PackedApieson L120.754.Kurdina, Markovich, et al., 1969not specified, not specified

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

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Column type Active phase I Reference Comment
CapillarySE-30777.Vinogradov, 2004Program: not specified

Normal alkane RI, polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryCarbowax 20M1128.Vinogradov, 2004Program: not specified

References

Go To: Top, Gas phase thermochemistry data, 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.

Pihlaja and Luoma, 1968
Pihlaja, K.; Luoma, S., Heats of formation and conformational energies of 1,3-dioxane and its methyl homologues, Acta Chem. Scand., 1968, 22, 2401-2414. [all data]

Pihlaja and Heikkila, 1967
Pihlaja, K.; Heikkila, J., The configurations of isomeric 2,2,4,6-tetramethyl-1,3-dioxanes, Acta Chem. Scand., 1967, 21, 2430-2434. [all data]

Skuratov, Kozina, et al., 1957
Skuratov, S.M.; Kozina, M.L.; Shteher, S.M.; Varushyenko, R.M., The heats of combustion of several purified compounds, Thermochem. Bull. (Moscow State Univ.), March, 1957, 36-37. [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]

Frinton Laboratories Inc., 1986
Frinton Laboratories Inc., Catalog Number 11, Frinton Laboratories Inc., Vineland, NJ, 1986, 99. [all data]

Farberov and Speranskaya, 1958
Farberov, M.I.; Speranskaya, V.A., Synthesis of «beta»-Chloro Substituted Alcohols and Their Transformations, Zh. Obshch. Khim., 1958, 28, 2151. [all data]

Verevkin, Peng, et al., 1998
Verevkin, S.P.; Peng, W.-H.; Beckhaus, H.D.; Rücuardt, C., Geminal substituent effects. 16. Does the anomeric effect in ketals depend on the hybridization of the central carbon atom?, Eur. J. Org. Chem., 1998, 11, 2323. [all data]

Verevkin, 2002
Verevkin, Sergey P., Improved Benson Increments for the Estimation of Standard Enthalpies of Formation and Enthalpies of Vaporization of Alkyl Ethers, Acetals, Ketals, and Ortho Esters, J. Chem. Eng. Data, 2002, 47, 5, 1071-1097, https://doi.org/10.1021/je020023o . [all data]

Asfandiarov and Zykov, 1983
Asfandiarov, N.L.; Zykov, B.G., Photoelectron spectra of methyl-substituted 1,3-Dioxanes, Bull. Acad. Sci. USSR, Div. Chem. Sci., 1983, 10, 2069, In original 2293. [all data]

Misharina, Golovnya, et al., 1993
Misharina, T.A.; Golovnya, R.V.; Beletsky, I.V., Sorption properties of heterocyclic compounds differing by heteroatom in capillary gas chromatography, Russ. Chem. Bull. (Engl. Transl.), 1993, 42, 7, 1167-1170, https://doi.org/10.1007/BF00701998 . [all data]

Bogoslovsky, Anvaer, et al., 1978
Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192. [all data]

Kurdina, Markovich, et al., 1969
Kurdina, Z.G.; Markovich, V.E.; Sakharov, V.M., Gas chromatography of cyclic O-containing compounds in Gas chromatography, Issue # 10, NIITEKhim, Moscow, 1969, 128-133. [all data]

Vinogradov, 2004
Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]


Notes

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