1,4-Dioxane
- Formula: C4H8O2
- Molecular weight: 88.1051
- IUPAC Standard InChIKey: RYHBNJHYFVUHQT-UHFFFAOYSA-N
- CAS Registry Number: 123-91-1
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Other names: p-Dioxane; p-Dioxan; Di(ethylene oxide); Diethylene dioxide; Diethylene ether; Dioxan; Dioxane; Dioxyethylene ether; 1,4-Diethylene dioxide; 1,4-Dioxan; 1,4-Dioxacyclohexane; Glycol ethylene ether; Tetrahydro-p-dioxin; Diokan; Dioksan; Diossano-1,4; Dioxaan-1,4; Dioxan-1,4; Dioxane-1,4; Dioxanne; NCI-C03689; Tetrahydro-1,4-dioxin; p-Dioxin, tetrahydro-; Rcra waste number U108; UN 1165; 1,4-Dioxin, tetrahydro-; 1,4-Diethyleneoxide; Glycol ethylene ether 8; NE 220; NSC 8728
- Permanent link for this species. Use this link for bookmarking this species for future reference.
- Information on this page:
- 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
- References
- Notes
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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 |
---|---|---|---|---|---|
ΔfH°gas | -315.30 ± 0.80 | kJ/mol | Ccr | Bystrm and Mansson, 1982 | Reanalyzed by Cox and Pilcher, 1970, Original value = -316.5 ± 0.9 kJ/mol; ALS |
ΔfH°gas | -318. ± 2. | kJ/mol | Ccb | Snelson and Skinner, 1961 | ALS |
Quantity | Value | Units | Method | Reference | Comment |
S°gas | 299.91 | J/mol*K | N/A | Stull D.R., 1969 | GT |
Constant pressure heat capacity of gas
Cp,gas (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
33.85 | 50. | Dorofeeva O.V., 1992 | p=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 |
41.06 | 100. | ||
51.71 | 150. | ||
63.63 | 200. | ||
84.31 | 273.15 | ||
92.1 ± 1.5 | 298.15 | ||
92.71 | 300. | ||
124.76 | 400. | ||
153.97 | 500. | ||
178.64 | 600. | ||
199.16 | 700. | ||
216.33 | 800. | ||
230.78 | 900. | ||
243.02 | 1000. | ||
253.43 | 1100. | ||
262.32 | 1200. | ||
269.94 | 1300. | ||
276.49 | 1400. | ||
282.15 | 1500. |
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 |
---|---|---|---|---|---|
ΔfH°liquid | -355.13 ± 0.86 | kJ/mol | Ccr | Bystrm and Mansson, 1982 | ALS |
ΔfH°liquid | -353.5 ± 0.8 | kJ/mol | Ccb | Snelson and Skinner, 1961 | ALS |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°liquid | -2362.23 ± 0.99 | kJ/mol | Ccr | Bystrm and Mansson, 1982 | Corresponding ΔfHºliquid = -355.13 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
ΔcH°liquid | -2363.9 ± 0.50 | kJ/mol | Ccb | Snelson and Skinner, 1961 | Corresponding ΔfHºliquid = -353.4 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
ΔcH°liquid | -2346.2 | kJ/mol | Ccb | Roth and Meyer, 1933 | Corrected for pressure and temperature; Corresponding ΔfHºliquid = -371.1 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
ΔcH°liquid | -2186.8 | kJ/mol | Ccb | Herz and Lorentz, 1929 | Corresponding ΔfHºliquid = -530.57 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
Quantity | Value | Units | Method | Reference | Comment |
S°liquid | 196.6 | J/mol*K | N/A | Jacobs and Parks, 1934 | Extrapolation below 90 K, 11.12 cal/mol*K.; DH |
Constant pressure heat capacity of liquid
Cp,liquid (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
149.65 | 298.15 | Grolier, Roux-Desgranges, et al., 1993 | DH |
150.57 | 298.15 | Trejo, Costas, et al., 1991 | DH |
149.489 | 298.15 | Barta, Kooner, et al., 1989 | DH |
150.65 | 298.15 | Grolier, Inglese, et al., 1984 | DH |
150.77 | 298.15 | Inglese, Grolier, et al., 1984 | DH |
149.73 | 298.15 | Inglese, Castagnolo, et al., 1981 | DH |
149.0 | 298. | Murthy and Subrahmanyam, 1979 | DH |
149. | 298.15 | Bonner and Cerutti, 1976 | DH |
140.2 | 298. | Conti, Gianni, et al., 1976 | DH |
155.6 | 298. | Deshpande and Bhatagadde, 1971 | T = 298 to 318 K.; DH |
147.9 | 298.15 | Hyder Khan and Subrahmanyam, 1971 | T = 298; 313 K.; DH |
147.9 | 298. | Subrahmanyam and Khan, 1969 | DH |
152.97 | 298.2 | Jacobs and Parks, 1934 | T = 92 to 299 K. Value is unsmoothed experimental datum.; DH |
146.0 | 291. | Roth and Meyer, 1933 | T = 8 to 28°C.; DH |
154.8 | 296. | Herz and Lorentz, 1929 | DH |
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 |
---|---|---|---|---|---|
Tboil | 374.3 ± 0.8 | K | AVG | N/A | Average of 20 out of 21 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 285. ± 1. | K | AVG | N/A | Average of 17 out of 18 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Ttriple | 284.1 | K | N/A | Jacobs and Parks, 1934, 2 | Crystal phase 1 phase; Uncertainty assigned by TRC = 0.2 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Tc | 587.3 | K | N/A | Cristou, Young, et al., 1991 | Uncertainty assigned by TRC = 1. K; TRC |
Tc | 588.15 | K | N/A | Glaser and Ruland, 1957 | Uncertainty assigned by TRC = 2. K; TRC |
Tc | 588. | K | N/A | Kobe, Ravicz, et al., 1956 | Uncertainty assigned by TRC = 2. K; TRC |
Tc | 585.15 | K | N/A | Hojendahl, 1946 | Uncertainty assigned by TRC = 2. K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Pc | 54.7155 | bar | N/A | Glaser and Ruland, 1957 | Uncertainty assigned by TRC = 3.0398 bar; TRC |
Pc | 52.10 | bar | N/A | Kobe, Ravicz, et al., 1956 | Uncertainty assigned by TRC = 0.6894 bar; TRC |
Pc | 50.00 | bar | N/A | Hojendahl, 1946 | Uncertainty assigned by TRC = 0.70 bar; by extrapolation of vapor pressure to critical temperature; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Vc | 0.239 | l/mol | N/A | Cristou, Young, et al., 1991 | Uncertainty assigned by TRC = 0.008 l/mol; TRC |
Vc | 0.239 | l/mol | N/A | Kobe, Ravicz, et al., 1956 | Uncertainty assigned by TRC = 0.004 l/mol; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ρc | 4.09 | mol/l | N/A | Hojendahl, 1946 | Uncertainty assigned by TRC = 0.11 mol/l; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 38. ± 4. | kJ/mol | AVG | N/A | Average of 7 values; Individual data points |
Enthalpy of vaporization
ΔvapH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
34.16 | 374.5 | N/A | Majer and Svoboda, 1985 | |
38. | 300. | A | Stephenson and Malanowski, 1987 | Based on data from 285. to 375. K.; AC |
36.5 | 350. | N/A | Castellari, Comelli, et al., 1984 | Based on data from 329. to 372. K.; AC |
37.3 | 308. | N/A | Vinson and Martin, 1963 | Based on data from 293. to 398. K. See also Boublik, Fried, et al., 1984.; AC |
35.8 | 273. | V | Gallaugher and Hibbert, 1937 | ALS |
37. | 318. | N/A | Hovorka, Schaefer, et al., 1936 | Based on data from 283. to 353. K.; AC |
Antoine Equation Parameters
log10(P) = A − (B / (T + C))
P = vapor pressure (bar)
T = temperature (K)
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Temperature (K) | A | B | C | Reference | Comment |
---|---|---|---|---|---|
293. to 378. | 4.58135 | 1570.093 | -31.297 | Crenshaw, Cope, et al., 1938 | Coefficents calculated by NIST from author's data. |
Enthalpy of sublimation
ΔsubH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
35.6 | 255. | A | Stull, 1947 | Based on data from 237. to 272. K.; AC |
Enthalpy of fusion
ΔfusH (kJ/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
12.84 | 284.1 | Domalski and Hearing, 1996 | AC |
11.880 | 283.2 | Roth and Meyer, 1933 | DH |
Entropy of fusion
ΔfusS (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
41.9 | 283.2 | Roth and Meyer, 1933 | DH |
Entropy of fusion
ΔfusS (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
8.79 | 272.9 | Domalski and Hearing, 1996 | CAL |
45.19 | 284.1 |
Enthalpy of phase transition
ΔHtrs (kJ/mol) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|---|
2.351 | 272.9 | crystaline, II | crystaline, I | Jacobs and Parks, 1934 | DH |
12.845 | 284.1 | crystaline, I | liquid | Jacobs and Parks, 1934 | DH |
Entropy of phase transition
ΔStrs (J/mol*K) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|---|
8.6 | 272.9 | crystaline, II | crystaline, I | Jacobs and Parks, 1934 | DH |
45.2 | 284.1 | crystaline, I | liquid | Jacobs and Parks, 1934 | DH |
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
By formula: C3H7O+ + C4H8O2 = (C3H7O+ • C4H8O2)
Bond type: Hydrogen bonds of the type OH-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 126. | kJ/mol | ICR | Larson and McMahon, 1982 | gas 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 |
ΔrS° | 126. | J/mol*K | N/A | Larson and McMahon, 1982 | gas 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 |
ΔrG° | 87.9 | kJ/mol | ICR | Larson and McMahon, 1982 | gas 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 |
By formula: C4H9O2+ + C4H8O2 = (C4H9O2+ • C4H8O2)
Bond type: Hydrogen bonds of the type OH-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 129. | kJ/mol | ICR | Larson and McMahon, 1982 | gas 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 |
ΔrS° | 132. | J/mol*K | N/A | Larson and McMahon, 1982 | gas 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 |
ΔrG° | 90.0 | kJ/mol | ICR | Larson and McMahon, 1982 | gas 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 |
By formula: Na+ + C4H8O2 = (Na+ • C4H8O2)
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
101. | 298. | IMRE | McMahon and Ohanessian, 2000 | Anchor 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) = k°H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 K)))
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)
k°H (mol/(kg*bar)) | d(ln(kH))/d(1/T) (K) | Method | Reference | Comment |
---|---|---|---|---|
140. | Q | N/A | missing citation give several references for the Henry's law constants but don't assign them to specific species. | |
140. | M | N/A | Value at T = 303. K. | |
220. | M | N/A | ||
210. | X | N/A | Value given here as quoted by missing citation. | |
200. | 5800. | M | N/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 ± 0.01 | eV | N/A | N/A | L |
Quantity | Value | Units | Method | Reference | Comment |
Proton affinity (review) | 797.4 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
Quantity | Value | Units | Method | Reference | Comment |
Gas basicity | 770.0 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
9.19 ± 0.01 | PIPECO | Fraser-Monteiro, Fraser-Monteiro, et al., 1982 | LBLHLM |
9.13 ± 0.03 | PI | Watanabe, Nakayama, et al., 1962 | RDSH |
9.4 | PE | Bieri, Asbrink, et al., 1982 | Vertical value; LBLHLM |
9.43 | PE | Kimura, Katsumata, et al., 1981 | Vertical value; LLK |
9.41 | PE | Kobayashi and Nagakura, 1973 | Vertical value; LLK |
9.3 ± 0.1 | SI | Gol'denfel'd, Korostyshevskii, et al., 1973 | Vertical value; LLK |
9.43 | PE | Sweigart and Turner, 1972 | Vertical value; LLK |
Appearance energy determinations
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
By formula: C3H7O+ + C4H8O2 = (C3H7O+ • C4H8O2)
Bond type: Hydrogen bonds of the type OH-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 126. | kJ/mol | ICR | Larson and McMahon, 1982 | gas 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 |
ΔrS° | 126. | J/mol*K | N/A | Larson and McMahon, 1982 | gas 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 |
ΔrG° | 87.9 | kJ/mol | ICR | Larson and McMahon, 1982 | gas 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 |
By formula: C4H9O2+ + C4H8O2 = (C4H9O2+ • C4H8O2)
Bond type: Hydrogen bonds of the type OH-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 129. | kJ/mol | ICR | Larson and McMahon, 1982 | gas 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 |
ΔrS° | 132. | J/mol*K | N/A | Larson and McMahon, 1982 | gas 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 |
ΔrG° | 90.0 | kJ/mol | ICR | Larson and McMahon, 1982 | gas 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 |
By formula: Na+ + C4H8O2 = (Na+ • C4H8O2)
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
101. | 298. | IMRE | McMahon and Ohanessian, 2000 | Anchor alanine=39.89; RCD |
IR Spectrum
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Data compiled by: Coblentz Society, Inc.
- GAS (8 mmHg, N2 ADDED, TOTAL PRESSURE 600 mmHg); BECKMAN IR-9 (GRATING); DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 2 cm-1 resolution
- SOLUTION (10% IN CCl4 FOR 3800-1340, 10% IN CS2 FOR 1340-460 CM-1); DOW KBr FOREPRISM-GRATING; DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 4 cm-1 resolution
- SOLUTION (10% IN CCl4 FOR 4000-1330 CM-1, 10% IN CS2 FOR 1330-600 CM-1); BECKMAN IR-7 (GRATING); DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 4 cm-1 resolution
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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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 |
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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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, 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. | SF(ν1) | ||
bg | 21 | CH2 s-str | 2856 | C | ia | 2856 S p | liq. | SF(ν2) | ||
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 | SF(ν11) | ||
bu | 29 | CH2 a-str | 2863 | C | 2863 VS | gas | ia | SF(ν12) | ||
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
VS | Very strong |
S | Strong |
M | Medium |
W | Weak |
ia | Inactive |
sh | Shoulder |
p | Polarized |
dp | Depolarized |
SF | Calculation shows that the frequency approximately equals that of the vibration indicated in the parentheses. |
C | 3~6 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, 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
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Packed | C78, Branched paraffin | 130. | 670.1 | Dallos, Sisak, et al., 2000 | He; Column length: 3.3 m |
Packed | Porapack Q | 200. | 648. | Gawdzik and Matynia, 1994 | H2; Column length: 1. m |
Packed | SE-30 | 120. | 690. | Kowalski, 1992 | He, Gas Chrom Q (100-120 mesh); Column length: 0.25 m |
Packed | C78, Branched paraffin | 130. | 669.7 | Reddy, Dutoit, et al., 1992 | Chromosorb G HP; Column length: 3.3 m |
Packed | Apolane | 130. | 671. | Dutoit, 1991 | Column length: 3.7 m |
Packed | OV-101 | 150. | 731.3 | Maeck, Touabet, et al., 1989 | N2, Chromosorb G HP; Column length: 2. m |
Packed | OV-101 | 120. | 718. | Fernández-Sánchez, Fernández-Torres, et al., 1987 | N2, Chromosorb W AW DMCS (80-100 mesh); Column length: 2. m |
Packed | Squalane | 80. | 643. | Kersten and Poole, 1987 | N2; Column length: 3.5 m |
Packed | SE-30 | 150. | 705. | Tiess, 1984 | Ar, Gas Chrom Q (80-100 mesh); Column length: 3. m |
Packed | SE-30 | 100. | 721. | Winskowski, 1983 | Gaschrom Q; Column length: 2. m |
Packed | Porapack Q | 200. | 648. | Goebel, 1982 | N2 |
Packed | Apiezon L | 120. | 687. | Bogoslovsky, Anvaer, et al., 1978 | Celite 545 |
Packed | Apiezon L | 160. | 702. | Bogoslovsky, Anvaer, et al., 1978 | Celite 545 |
Packed | Apolane | 70. | 660.3 | Riedo, Fritz, et al., 1976 | He, Chromosorb; Column length: 2.4 m |
Packed | Apiezon L | 100. | 680. | Brown, Chapman, et al., 1968 | N2, DCMS-treated Chromosorb W; Column length: 2.3 m |
Packed | DC-200 | 100. | 697. | Rohrschneider, 1966 | Column length: 4. m |
Packed | Squalane | 100. | 651. | Rohrschneider, 1966 | Column length: 5. m |
Packed | Apiezon L | 100. | 687. | Rohrschneider, 1966 | Column length: 5. m |
Kovats' RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | CBP-1 | 690. | Shimadzu, 2003 | 25. m/0.2 mm/0.25 μm, He, 50. C @ 5. min, 4. K/min; Tend: 200. C |
Kovats' RI, polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Packed | Carbowax 20M | 80. | 1065. | Kersten and Poole, 1987 | N2, Chromosorb W-AW; Column length: 3.5 m |
Packed | Carbowax 20M | 75. | 1093. | Goebel, 1982 | N2, Kieselgur (60-100 mesh); Column length: 2. m |
Packed | PEG-2000 | 150. | 1097. | Anderson, Jurel, et al., 1973 | He, Celite 545 (44-60 mesh); Column length: 3. m |
Packed | PEG-2000 | 180. | 1100. | Anderson, Jurel, et al., 1973 | He, Celite 545 (44-60 mesh); Column length: 3. m |
Packed | Carbowax 20M | 100. | 1081. | Rohrschneider, 1966 | Column length: 2. m |
Kovats' RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | CBP-20 | 1065. | Shimadzu, 2003 | 25. 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
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | PEG-20M | 1066. | Slizhov and Gavrilenko, 2001 | He; Column length: 10. m; Column diameter: 0.2 mm; Program: not specified |
Normal alkane RI, non-polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Packed | Polydimethyl siloxane | 120. | 696. | Tello, Lebron-Aguilar, et al., 2009 | |
Packed | Polydimethyl siloxane | 120. | 696. | Tello, Lebron-Aguilar, et al., 2009 | |
Packed | Polydimethyl siloxane | 120. | 698. | Tello, Lebron-Aguilar, et al., 2009 | |
Capillary | Polydimethyl siloxane | 105. | 694. | Tello, Lebron-Aguilar, et al., 2009 | |
Capillary | Polydimethyl siloxane | 75. | 690. | Tello, Lebron-Aguilar, et al., 2009 | |
Capillary | Polydimethyl siloxane | 90. | 692. | Tello, Lebron-Aguilar, et al., 2009 | |
Capillary | Methyl Silicone | 100. | 693. | Lebrón-Aguilar, Quintanilla-López, et al., 2007 | |
Capillary | Methyl Silicone | 120. | 696. | Lebrón-Aguilar, Quintanilla-López, et al., 2007 | |
Capillary | Methyl Silicone | 140. | 699. | Lebrón-Aguilar, Quintanilla-López, et al., 2007 | |
Capillary | Methyl Silicone | 80. | 690. | Lebrón-Aguilar, Quintanilla-López, et al., 2007 | |
Capillary | Methyl Silicone | 120. | 696. | Lebrón-Aguilar, Quintanilla-López, et al., 2007 | |
Capillary | Methyl Silicone | 120. | 696. | Lebrón-Aguilar, Quintanilla-López, et al., 2007 | |
Capillary | Methyl Silicone | 120. | 697. | Lebrón-Aguilar, Quintanilla-López, et al., 2007 | |
Capillary | DB-1 | 60. | 680. | Shimadzu, 2003, 2 | 60. m/0.32 mm/1. μm, He |
Packed | Apieson L | 120. | 694. | Kurdina, Markovich, et al., 1969 | not specified, not specified |
Packed | Apieson L | 120. | 694. | Kurdina, Markovich, et al., 1969 | not specified, not specified |
Normal alkane RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-5 | 705. | Spadone, Takeoka, et al., 1990 | H2, 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
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | SPB-1 | 690. | Flanagan, Streete, et al., 1997 | 60. m/0.53 mm/5. μm, He; Program: 40C(6min) => 5C/min => 80C => 10C/min => 200C |
Capillary | Methyl Silicone | 702. | Zenkevich, Korolenko, et al., 1995 | Program: not specified |
Capillary | SPB-1 | 690. | Strete, Ruprah, et al., 1992 | 60. m/0.53 mm/5.0 μm, Helium; Program: 40 0C (6 min) 5 0C/min -> 80 0C 10 0C/min -> 200 0C |
Capillary | SPB-1 | 696. | Strete, Ruprah, et al., 1992 | 60. m/0.53 mm/5.0 μm, Helium; Program: not specified |
Capillary | CP Sil 8 CB | 706. | Weller and Wolf, 1989 | 40. m/0.25 mm/0.25 μm, He; Program: 30 0C (1 min) 15 0C/min -> 45 0C 3 0C/min -> 120 0C |
Capillary | OV-1 | 692. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
Capillary | OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc. | 686. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
Capillary | OV-1 | 687. | Ramsey and Flanagan, 1982 | Program: not specified |
Normal alkane RI, polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | DB-Wax | 60. | 1085. | Shimadzu, 2003, 2 | 50. m/0.32 mm/1. μm, He |
Packed | PEG | 100. | 1105. | Dowling, Evans, et al., 1990 | Phasesep W (10 %) |
Normal alkane RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-Wax | 1083. | Shimadzu, 2012 | 30. m/0.32 mm/0.50 μm, Helium, 4. K/min; Tstart: 40. C; Tend: 260. C |
Capillary | DB-Wax | 1083. | Shimadzu Corporation, 2003 | 30. m/0.32 mm/0.5 μm, He, 4. K/min; Tstart: 40. C; Tend: 260. C |
Capillary | DB-Wax | 1068. | Duque, Bonilla, et al., 2001 | 30. 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
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Polyethylene Glycol | 1084. | Zenkevich, Korolenko, et al., 1995 | Program: not specified |
Capillary | Carbowax 400, Carbowax 20M, Carbowax 1540, Carbowax 4000, Superox 06, PEG 20M, etc. | 1066. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
Capillary | Carbowax 20M | 1065. | Ramsey and Flanagan, 1982 | Program: 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, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
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Larson, J.W.; McMahon, T.B.,
Formation, Thermochemistry, and Relative Stabilities of Proton - Bound dimers of Oxygen n - Donor Bases from Ion Cyclotron Resonance Solvent - Exchange Equilibria Measurements,
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Grimsrud and Kebarle, 1973
Grimsrud, E.P.; Kebarle, P.,
Gas Phase Ion Equilibria Studies of the Solvation of the Hydrogen Ion by Methanol, Dimethyl Ether and Water. Effect of Hydrogen Bonding,
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Ionization potentials of some molecules,
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Notes
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, References
- Symbols used in this document:
AE Appearance energy Cp,gas Constant pressure heat capacity of gas Cp,liquid Constant pressure heat capacity of liquid IE (evaluated) Recommended ionization energy Pc Critical pressure S°gas Entropy of gas at standard conditions S°liquid Entropy of liquid at standard conditions T Temperature Tboil Boiling point Tc Critical temperature Tfus Fusion (melting) point Ttriple Triple point temperature Vc Critical volume d(ln(kH))/d(1/T) Temperature dependence parameter for Henry's Law constant k°H Henry's Law constant at 298.15K ΔHtrs Enthalpy of phase transition ΔStrs Entropy of phase transition ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfH°liquid Enthalpy of formation of liquid at standard conditions ΔfusH Enthalpy of fusion ΔfusS Entropy of fusion ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions ΔrS° Entropy of reaction at standard conditions ΔsubH Enthalpy of sublimation ΔvapH Enthalpy of vaporization ΔvapH° Enthalpy of vaporization at standard conditions ρc Critical density - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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