1,4-Dioxane

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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:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow

Quantity Value Units Method Reference Comment
Δfgas-75.36 ± 0.19kcal/molCcrBystrm and Mansson, 1982Reanalyzed by Cox and Pilcher, 1970, Original value = -75.6 ± 0.2 kcal/mol; ALS
Δfgas-76.0 ± 0.4kcal/molCcbSnelson and Skinner, 1961ALS
Quantity Value Units Method Reference Comment
gas71.680cal/mol*KN/AStull D.R., 1969GT

Constant pressure heat capacity of gas

Cp,gas (cal/mol*K) Temperature (K) Reference Comment
8.09050.Dorofeeva O.V., 1992p=1 bar. Selected values are in close agreement with statistical values calculated by [ Ellestad O.H., 1971, Thermodynamics Research Center, 1997]. Heat capacities calculated by [ Malherbe F.E., 1952] are 2-3 J/mol*K larger than those given here.; GT
9.814100.
12.36150.
15.21200.
20.15273.15
22.02 ± 0.36298.15
22.16300.
29.818400.
36.800500.
42.696600.
47.600700.
51.704800.
55.158900.
58.0831000.
60.5711100.
62.6961200.
64.5171300.
66.0831400.
67.4351500.

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 as indicated in comments:
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
Δfliquid-84.88 ± 0.21kcal/molCcrBystrm and Mansson, 1982ALS
Δfliquid-84.5 ± 0.2kcal/molCcbSnelson and Skinner, 1961ALS
Quantity Value Units Method Reference Comment
Δcliquid-564.59 ± 0.24kcal/molCcrBystrm and Mansson, 1982Corresponding Δfliquid = -84.878 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Δcliquid-564.99 ± 0.12kcal/molCcbSnelson and Skinner, 1961Corresponding Δfliquid = -84.47 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Δcliquid-560.76kcal/molCcbRoth and Meyer, 1933Corrected for pressure and temperature; Corresponding Δfliquid = -88.70 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Δcliquid-522.65kcal/molCcbHerz and Lorentz, 1929Corresponding Δfliquid = -126.81 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
liquid46.99cal/mol*KN/AJacobs and Parks, 1934Extrapolation below 90 K, 11.12 cal/mol*K.; DH

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
35.767298.15Grolier, Roux-Desgranges, et al., 1993DH
35.987298.15Trejo, Costas, et al., 1991DH
35.7287298.15Barta, Kooner, et al., 1989DH
36.006298.15Grolier, Inglese, et al., 1984DH
36.035298.15Inglese, Grolier, et al., 1984DH
35.786298.15Inglese, Castagnolo, et al., 1981DH
35.61298.Murthy and Subrahmanyam, 1979DH
35.6298.15Bonner and Cerutti, 1976DH
33.51298.Conti, Gianni, et al., 1976DH
37.19298.Deshpande and Bhatagadde, 1971T = 298 to 318 K.; DH
35.35298.15Hyder Khan and Subrahmanyam, 1971T = 298; 313 K.; DH
35.35298.Subrahmanyam and Khan, 1969DH
36.561298.2Jacobs and Parks, 1934T = 92 to 299 K. Value is unsmoothed experimental datum.; DH
34.89291.Roth and Meyer, 1933T = 8 to 28°C.; DH
37.00296.Herz and Lorentz, 1929DH

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
DH - Eugene S. Domalski and Elizabeth D. Hearing
CAL - James S. Chickos, William E. Acree, Jr., Joel F. Liebman, Students of Chem 202 (Introduction to the Literature of Chemistry), University of Missouri -- St. Louis

Quantity Value Units Method Reference Comment
Tboil374.3 ± 0.8KAVGN/AAverage of 20 out of 21 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus285. ± 1.KAVGN/AAverage of 17 out of 18 values; Individual data points
Quantity Value Units Method Reference Comment
Ttriple284.1KN/AJacobs and Parks, 1934, 2Crystal phase 1 phase; Uncertainty assigned by TRC = 0.2 K; TRC
Quantity Value Units Method Reference Comment
Tc587.3KN/ACristou, Young, et al., 1991Uncertainty assigned by TRC = 1. K; TRC
Tc588.15KN/AGlaser and Ruland, 1957Uncertainty assigned by TRC = 2. K; TRC
Tc588.KN/AKobe, Ravicz, et al., 1956Uncertainty assigned by TRC = 2. K; TRC
Tc585.15KN/AHojendahl, 1946Uncertainty assigned by TRC = 2. K; TRC
Quantity Value Units Method Reference Comment
Pc54.0000atmN/AGlaser and Ruland, 1957Uncertainty assigned by TRC = 3.0000 atm; TRC
Pc51.42atmN/AKobe, Ravicz, et al., 1956Uncertainty assigned by TRC = 0.6804 atm; TRC
Pc49.35atmN/AHojendahl, 1946Uncertainty assigned by TRC = 0.69 atm; by extrapolation of vapor pressure to critical temperature; TRC
Quantity Value Units Method Reference Comment
Vc0.239l/molN/ACristou, Young, et al., 1991Uncertainty assigned by TRC = 0.008 l/mol; TRC
Vc0.239l/molN/AKobe, Ravicz, et al., 1956Uncertainty assigned by TRC = 0.004 l/mol; TRC
Quantity Value Units Method Reference Comment
ρc4.09mol/lN/AHojendahl, 1946Uncertainty assigned by TRC = 0.11 mol/l; TRC
Quantity Value Units Method Reference Comment
Δvap9.0 ± 0.9kcal/molAVGN/AAverage of 7 values; Individual data points

Enthalpy of vaporization

ΔvapH (kcal/mol) Temperature (K) Method Reference Comment
8.164374.5N/AMajer and Svoboda, 1985 
9.1300.AStephenson and Malanowski, 1987Based on data from 285. - 375. K.; AC
8.72350.N/ACastellari, Comelli, et al., 1984Based on data from 329. - 372. K.; AC
8.91308.N/AVinson and Martin, 1963Based on data from 293. - 398. K. See also Boublik, Fried, et al., 1984.; AC
8.56273.VGallaugher and Hibbert, 1937ALS
8.8318.N/AHovorka, Schaefer, et al., 1936Based on data from 283. - 353. K.; AC

Antoine Equation Parameters

log10(P) = A − (B / (T + C))
    P = vapor pressure (atm)
    T = temperature (K)

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Temperature (K) A B C Reference Comment
293. - 378.4.575641570.093-31.297Crenshaw, Cope, et al., 1938Coefficents calculated by NIST from author's data.

Enthalpy of sublimation

ΔsubH (kcal/mol) Temperature (K) Method Reference Comment
8.51255.AStull, 1947Based on data from 237. - 272. K.; AC

Enthalpy of fusion

ΔfusH (kcal/mol) Temperature (K) Reference Comment
3.069284.1Domalski and Hearing, 1996AC
2.8394283.2Roth and Meyer, 1933DH

Entropy of fusion

ΔfusS (cal/mol*K) Temperature (K) Reference Comment
10.0283.2Roth and Meyer, 1933DH

Entropy of fusion

ΔfusS (cal/mol*K) Temperature (K) Reference Comment
2.10272.9Domalski and Hearing, 1996CAL
10.80284.1

Enthalpy of phase transition

ΔHtrs (kcal/mol) Temperature (K) Initial Phase Final Phase Reference Comment
0.5619272.9crystaline, IIcrystaline, IJacobs and Parks, 1934DH
3.0700284.1crystaline, IliquidJacobs and Parks, 1934DH

Entropy of phase transition

ΔStrs (cal/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
2.1272.9crystaline, IIcrystaline, IJacobs and Parks, 1934DH
10.8284.1crystaline, IliquidJacobs and Parks, 1934DH

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 as indicated in comments:
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
RCD - Robert C. Dunbar

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

C3H7O+ + 1,4-Dioxane = (C3H7O+ • 1,4-Dioxane)

By formula: C3H7O+ + C4H8O2 = (C3H7O+ • C4H8O2)

Bond type: Hydrogen bonds of the type OH-O between organics

Quantity Value Units Method Reference Comment
Δr30.0kcal/molICRLarson and McMahon, 1982gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M
Quantity Value Units Method Reference Comment
Δr30.2cal/mol*KN/ALarson and McMahon, 1982gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M
Quantity Value Units Method Reference Comment
Δr21.0kcal/molICRLarson and McMahon, 1982gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M

C4H9O2+ + 1,4-Dioxane = (C4H9O2+ • 1,4-Dioxane)

By formula: C4H9O2+ + C4H8O2 = (C4H9O2+ • C4H8O2)

Bond type: Hydrogen bonds of the type OH-O between organics

Quantity Value Units Method Reference Comment
Δr30.9kcal/molICRLarson and McMahon, 1982gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M
Quantity Value Units Method Reference Comment
Δr31.5cal/mol*KN/ALarson and McMahon, 1982gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M
Quantity Value Units Method Reference Comment
Δr21.5kcal/molICRLarson and McMahon, 1982gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M

Sodium ion (1+) + 1,4-Dioxane = (Sodium ion (1+) • 1,4-Dioxane)

By formula: Na+ + C4H8O2 = (Na+ • C4H8O2)

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
24.1298.IMREMcMahon and Ohanessian, 2000Anchor alanine=39.89; RCD

Henry's Law 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: Rolf Sander

Henry's Law constant (water solution)

kH(T) = H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 K)))
H = Henry's law constant for solubility in water at 298.15 K (mol/(kg*bar))
d(ln(kH))/d(1/T) = Temperature dependence constant (K)

H (mol/(kg*bar)) d(ln(kH))/d(1/T) (K) Method Reference Comment
140. QN/A missing citation give several references for the Henry's law constants but don't assign them to specific species.
140. MN/AValue at T = 303. K.
220. MN/A 
210. XN/AValue given here as quoted by missing citation.
200.5800.MN/A 

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 evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
L - Sharon G. Lias

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
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

View reactions leading to C4H8O2+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
IE (evaluated)9.19 ± 0.01eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)190.6kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity184.0kcal/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
9.19 ± 0.01PIPECOFraser-Monteiro, Fraser-Monteiro, et al., 1982LBLHLM
9.13 ± 0.03PIWatanabe, Nakayama, et al., 1962RDSH
9.4PEBieri, Asbrink, et al., 1982Vertical value; LBLHLM
9.43PEKimura, Katsumata, et al., 1981Vertical value; LLK
9.41PEKobayashi and Nagakura, 1973Vertical value; LLK
9.3 ± 0.1SIGol'denfel'd, Korostyshevskii, et al., 1973Vertical value; LLK
9.43PESweigart and Turner, 1972Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CHO+11.60 ± 0.10C3H7OPIPECOFraser-Monteiro, Fraser-Monteiro, et al., 1982T = 298K; LBLHLM
CH2O+11.41 ± 0.05C3H6OPIPECOFraser-Monteiro, Fraser-Monteiro, et al., 1982T = 298K; LBLHLM
CH3O+11.35 ± 0.10C3H5OPIPECOFraser-Monteiro, Fraser-Monteiro, et al., 1982T = 298K; LBLHLM
C2H3O+11.96 ± 0.10C2H5OPIPECOFraser-Monteiro, Fraser-Monteiro, et al., 1982T = 298K; LBLHLM
C2H3O+12.92?EICollin and Conde, 1966RDSH
C2H4+11.90 ± 0.102CH2O/C2H4O2PIPECOFraser-Monteiro, Fraser-Monteiro, et al., 1982T = 298K; LBLHLM
C2H4O+10.39 ± 0.05C2H4OPIPECOFraser-Monteiro, Fraser-Monteiro, et al., 1982T = 298K; LBLHLM
C2H4O+10.90?EICollin and Conde, 1966RDSH
C2H5O+10.46 ± 0.05C2H3OPIPECOFraser-Monteiro, Fraser-Monteiro, et al., 1982T = 298K; LBLHLM
C3H5O+11.20 ± 0.10CH3OPIPECOFraser-Monteiro, Fraser-Monteiro, et al., 1982T = 298K; LBLHLM
C3H6O+10.65CH2OPIPECOFraser-Monteiro, Fraser-Monteiro, et al., 1982T = 0K; LBLHLM
C3H6O+10.56 ± 0.10CH2OPIPECOFraser-Monteiro, Fraser-Monteiro, et al., 1982T = 298K; LBLHLM
C3H6O+11.CH2OEICollin and Conde, 1966RDSH
C4H7O2+10.95HEICollin and Conde, 1966RDSH

Ion clustering 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:
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
RCD - Robert C. Dunbar

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. Searches may be limited to ion clustering reactions. A general reaction search form is also available.

Clustering reactions

C3H7O+ + 1,4-Dioxane = (C3H7O+ • 1,4-Dioxane)

By formula: C3H7O+ + C4H8O2 = (C3H7O+ • C4H8O2)

Bond type: Hydrogen bonds of the type OH-O between organics

Quantity Value Units Method Reference Comment
Δr30.0kcal/molICRLarson and McMahon, 1982gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M
Quantity Value Units Method Reference Comment
Δr30.2cal/mol*KN/ALarson and McMahon, 1982gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M
Quantity Value Units Method Reference Comment
Δr21.0kcal/molICRLarson and McMahon, 1982gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M

C4H9O2+ + 1,4-Dioxane = (C4H9O2+ • 1,4-Dioxane)

By formula: C4H9O2+ + C4H8O2 = (C4H9O2+ • C4H8O2)

Bond type: Hydrogen bonds of the type OH-O between organics

Quantity Value Units Method Reference Comment
Δr30.9kcal/molICRLarson and McMahon, 1982gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M
Quantity Value Units Method Reference Comment
Δr31.5cal/mol*KN/ALarson and McMahon, 1982gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M
Quantity Value Units Method Reference Comment
Δr21.5kcal/molICRLarson and McMahon, 1982gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M

Sodium ion (1+) + 1,4-Dioxane = (Sodium ion (1+) • 1,4-Dioxane)

By formula: Na+ + C4H8O2 = (Na+ • C4H8O2)

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
24.1298.IMREMcMahon and Ohanessian, 2000Anchor alanine=39.89; RCD

IR Spectrum

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, Gas Chromatography, NIST Free Links, 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, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, UV/Visible spectrum, Vibrational and/or electronic energy levels, Gas Chromatography, NIST Free Links, 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 NIST Mass Spectrometry Data Center, 1990.
NIST MS number 118696

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, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, Gas Chromatography, NIST Free Links, 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 Pickett, Hoeflich, et al., 1951
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. 3275
Instrument Hilger fluorite prism spectrograph
Melting point 11.8
Boiling point 101.5

Vibrational and/or electronic energy levels

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, NIST Free Links, 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: Takehiko Shimanouchi

Symmetry:   C2h     Symmetry Number σ = 2


 Sym.   No   Approximate   Selected Freq.  Infrared   Raman   Comments 
 Species   type of mode   Value   Rating   Value  Phase  Value  Phase

ag 1 CH2 a-str 2968  C  ia 2968 S p liq.
ag 2 CH2 s-str 2856  C  ia 2856 S p liq.
ag 3 CH2 scis 1444  C  ia 1444 M p liq.
ag 4 CH2 wag 1397  C  ia 1397 W p liq.
ag 5 CH2 twist 1305  C  ia 1305 S p liq.
ag 6 CH2 rock 1128  C  ia 1128 M p liq.
ag 7 CC str 1015  C  ia 1015 S p liq.
ag 8 CO str 837  C  ia 837 VS p liq.
ag 9 OCC deform 435  C  ia 435 M liq.
ag 10 COC deform 424  C  ia 424 M p liq.
au 11 CH2 a-str 2970  C 2970 M gas  ia
au 12 CH2 s-str 2863  C 2863 VS gas  ia
au 13 CH2 scis 1449  C 1449 S gas  ia
au 14 CH2 wag 1369  C 1369 S gas  ia
au 15 CH2 twist 1256  C 1256 S gas  ia
au 16 CO str 1136  C 1136 VS gas  ia
au 17 CH2 rock 1086  C 1086 S gas  ia
au 18 CC str 881  C 881 S gas  ia
au 19 OCC deform 288  C 288 W sh gas  ia
bg 20 CH2 a-str 2968  C  ia 2968 S p liq. SF1)
bg 21 CH2 s-str 2856  C  ia 2856 S p liq. SF2)
bg 22 CH2 scis 1459  C  ia 1459 M dp liq.
bg 23 CH2 wag 1335  C  ia 1335 W liq.
bg 24 CH2 twist 1217  C  ia 1217 M dp liq.
bg 25 CO str 1110  C  ia 1110 M dp liq.
bg 26 CH2 rock 853  C  ia 853 M sh dp liq.
bg 27 OCC deform 490  C  ia 490 M dp liq.
bu 28 CH2 a-str 2970  C 2970 M gas  ia SF11)
bu 29 CH2 a-str 2863  C 2863 VS gas  ia SF12)
bu 30 CH2 scis 1457  C 1457 S gas  ia
bu 31 CH2 wag 1378  C 1378 M gas  ia
bu 32 CH2 twist 1291  C 1291 S gas  ia
bu 33 CH2 rock 1052  C 1052 S gas  ia
bu 34 CO str 889  C 889 S gas  ia
bu 35 OCC deform 610  C 610 S gas  ia
bu 36 COC deform 274  C 274 S gas  ia

Source: Shimanouchi, 1972

Notes

VSVery strong
SStrong
MMedium
WWeak
iaInactive
shShoulder
pPolarized
dpDepolarized
SFCalculation shows that the frequency approximately equals that of the vibration indicated in the parentheses.
C3~6 cm-1 uncertainty

Gas Chromatography

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, NIST Free Links, 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
PackedC78, Branched paraffin130.670.1Dallos, Sisak, et al., 2000He; Column length: 3.3 m
PackedPorapack Q200.648.Gawdzik and Matynia, 1994H2; Column length: 1. m
PackedSE-30120.690.Kowalski, 1992He, Gas Chrom Q (100-120 mesh); Column length: 0.25 m
PackedC78, Branched paraffin130.669.7Reddy, Dutoit, et al., 1992Chromosorb G HP; Column length: 3.3 m
PackedApolane130.671.Dutoit, 1991Column length: 3.7 m
PackedOV-101150.731.3Maeck, Touabet, et al., 1989N2, Chromosorb G HP; Column length: 2. m
PackedOV-101120.718.Fernández-Sánchez, Fernández-Torres, et al., 1987N2, Chromosorb W AW DMCS (80-100 mesh); Column length: 2. m
PackedSqualane80.643.Kersten and Poole, 1987N2; Column length: 3.5 m
PackedSE-30150.705.Tiess, 1984Ar, Gas Chrom Q (80-100 mesh); Column length: 3. m
PackedSE-30100.721.Winskowski, 1983Gaschrom Q; Column length: 2. m
PackedPorapack Q200.648.Goebel, 1982N2
PackedApiezon L120.687.Bogoslovsky, Anvaer, et al., 1978Celite 545
PackedApiezon L160.702.Bogoslovsky, Anvaer, et al., 1978Celite 545
PackedApolane70.660.3Riedo, Fritz, et al., 1976He, Chromosorb; Column length: 2.4 m
PackedApiezon L100.680.Brown, Chapman, et al., 1968N2, DCMS-treated Chromosorb W; Column length: 2.3 m
PackedDC-200100.697.Rohrschneider, 1966Column length: 4. m
PackedSqualane100.651.Rohrschneider, 1966Column length: 5. m
PackedApiezon L100.687.Rohrschneider, 1966Column length: 5. m

Kovats' RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryCBP-1690.Shimadzu, 200325. m/0.2 mm/0.25 μm, He, 50. C @ 5. min, 4. K/min; Tend: 200. C

Kovats' RI, polar column, isothermal

View large format table.

Column type Active phase Temperature (C) I Reference Comment
PackedCarbowax 20M80.1065.Kersten and Poole, 1987N2, Chromosorb W-AW; Column length: 3.5 m
PackedCarbowax 20M75.1093.Goebel, 1982N2, Kieselgur (60-100 mesh); Column length: 2. m
PackedPEG-2000150.1097.Anderson, Jurel, et al., 1973He, Celite 545 (44-60 mesh); Column length: 3. m
PackedPEG-2000180.1100.Anderson, Jurel, et al., 1973He, Celite 545 (44-60 mesh); Column length: 3. m
PackedCarbowax 20M100.1081.Rohrschneider, 1966Column length: 2. m

Kovats' RI, polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryCBP-201065.Shimadzu, 200325. m/0.2 mm/0.25 μm, He, 50. C @ 5. min, 4. K/min; Tend: 200. C

Kovats' RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryPEG-20M1066.Slizhov and Gavrilenko, 2001He; Column length: 10. m; Column diameter: 0.2 mm; Program: not specified

Normal alkane RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
PackedPolydimethyl siloxane120.696.Tello, Lebron-Aguilar, et al., 2009 
PackedPolydimethyl siloxane120.696.Tello, Lebron-Aguilar, et al., 2009 
PackedPolydimethyl siloxane120.698.Tello, Lebron-Aguilar, et al., 2009 
CapillaryPolydimethyl siloxane105.694.Tello, Lebron-Aguilar, et al., 2009 
CapillaryPolydimethyl siloxane75.690.Tello, Lebron-Aguilar, et al., 2009 
CapillaryPolydimethyl siloxane90.692.Tello, Lebron-Aguilar, et al., 2009 
CapillaryMethyl Silicone100.693.Lebrón-Aguilar, Quintanilla-López, et al., 2007 
CapillaryMethyl Silicone120.696.Lebrón-Aguilar, Quintanilla-López, et al., 2007 
CapillaryMethyl Silicone140.699.Lebrón-Aguilar, Quintanilla-López, et al., 2007 
CapillaryMethyl Silicone80.690.Lebrón-Aguilar, Quintanilla-López, et al., 2007 
CapillaryMethyl Silicone120.696.Lebrón-Aguilar, Quintanilla-López, et al., 2007 
CapillaryMethyl Silicone120.696.Lebrón-Aguilar, Quintanilla-López, et al., 2007 
CapillaryMethyl Silicone120.697.Lebrón-Aguilar, Quintanilla-López, et al., 2007 
CapillaryDB-160.680.Shimadzu, 2003, 260. m/0.32 mm/1. μm, He
PackedApieson L120.694.Kurdina, Markovich, et al., 1969not specified, not specified
PackedApieson L120.694.Kurdina, Markovich, et al., 1969not specified, not specified

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryHP-5705.Spadone, Takeoka, et al., 1990H2, 16. K/min; Column length: 50. m; Column diameter: 0.3 mm; Tstart: 80. C; Tend: 250. C

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

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Column type Active phase I Reference Comment
CapillarySPB-1690.Flanagan, Streete, et al., 199760. m/0.53 mm/5. μm, He; Program: 40C(6min) => 5C/min => 80C => 10C/min => 200C
CapillaryMethyl Silicone702.Zenkevich, Korolenko, et al., 1995Program: not specified
CapillarySPB-1690.Strete, Ruprah, et al., 199260. m/0.53 mm/5.0 μm, Helium; Program: 40 0C (6 min) 5 0C/min -> 80 0C 10 0C/min -> 200 0C
CapillarySPB-1696.Strete, Ruprah, et al., 199260. m/0.53 mm/5.0 μm, Helium; Program: not specified
CapillaryCP Sil 8 CB706.Weller and Wolf, 198940. m/0.25 mm/0.25 μm, He; Program: 30 0C (1 min) 15 0C/min -> 45 0C 3 0C/min -> 120 0C
CapillaryOV-1692.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified
CapillaryOV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc.686.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified
CapillaryOV-1687.Ramsey and Flanagan, 1982Program: not specified

Normal alkane RI, polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryDB-Wax60.1085.Shimadzu, 2003, 250. m/0.32 mm/1. μm, He
PackedPEG100.1105.Dowling, Evans, et al., 1990Phasesep W (10 %)

Normal alkane RI, polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-Wax1083.Shimadzu, 201230. m/0.32 mm/0.50 μm, Helium, 4. K/min; Tstart: 40. C; Tend: 260. C
CapillaryDB-Wax1083.Shimadzu Corporation, 200330. m/0.32 mm/0.5 μm, He, 4. K/min; Tstart: 40. C; Tend: 260. C
CapillaryDB-Wax1068.Duque, Bonilla, et al., 200130. m/0.25 mm/0.25 μm, Helium, 4. K/min, 220. C @ 30. min; Tstart: 25. C

Normal alkane RI, polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryPolyethylene Glycol1084.Zenkevich, Korolenko, et al., 1995Program: not specified
CapillaryCarbowax 400, Carbowax 20M, Carbowax 1540, Carbowax 4000, Superox 06, PEG 20M, etc.1066.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified
CapillaryCarbowax 20M1065.Ramsey and Flanagan, 1982Program: not specified

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, 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.

Bystrm and Mansson, 1982
Bystrm, K.; Mansson, M., Enthalpies of formation of some cyclic 1,3- and 1,4-Di- and poly-ethers: Thermochemical strain in the -O-C-O and -O-C-C-O- groups, J. Chem. Soc. Perkin Trans. 2, 1982, 565. [all data]

Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G., Thermochemistry of Organic and Organometallic Compounds, Academic Press, New York, 1970, 1-636. [all data]

Snelson and Skinner, 1961
Snelson, A.; Skinner, H.A., Heats of combustion: sec-propanol, 1,4-dioxan, 1,3-dioxan and tetrahydropyran, Trans. Faraday Soc., 1961, 57, 2125-2131. [all data]

Stull D.R., 1969
Stull D.R., Jr., The Chemical Thermodynamics of Organic Compounds. Wiley, New York, 1969. [all data]

Dorofeeva O.V., 1992
Dorofeeva O.V., Ideal gas thermodynamic properties of oxygen heterocyclic compounds. Part 2. Six-membered, seven-membered and eight-membered rings, Thermochim. Acta, 1992, 200, 121-150. [all data]

Ellestad O.H., 1971
Ellestad O.H., The vibrational spectra of 1,4-dioxan-d0 and 1,4-dioxan-d8, Spectrochim. Acta, 1971, A27, 1025-1048. [all data]

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Malherbe F.E., 1952
Malherbe F.E., The infrared and Raman spectra of p-dioxane, J. Am. Chem. Soc., 1952, 74, 4408-4410. [all data]

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Roth, W.A.; Meyer, I., Einige physikalisch-chemische konstanten des dioxans, Z. Electrochem., 1933, 39, 35-37. [all data]

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Herz, W.; Lorentz, E., Physikalisch-chemische Untersuchungen an Dioxan, Z. Phys. Chem., 1929, 140, 406-422. [all data]

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Jacobs, C.J.; Parks, G.S., Thermal data on organic compounds. XIV. Some heat capacity, entropy and free energy data for cyclic substances, J. Am. Chem. Soc., 1934, 56, 1513-1517. [all data]

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Grolier, J.-P.E.; Roux-Desgranges, G.; Berkane, M.; Jimenez, E.; Wilhelm, E., Heat capacities and densities of mixtures of very polar substances 2. Mixtures containing N,N-dimethylformamide, J. Chem. Thermodynam., 1993, 25(1), 41-50. [all data]

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Notes

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