Acetaldehyde
- Formula: C2H4O
- Molecular weight: 44.0526
- IUPAC Standard InChIKey: IKHGUXGNUITLKF-UHFFFAOYSA-N
- CAS Registry Number: 75-07-0
- 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: Acetic aldehyde; Ethanal; Ethyl aldehyde; CH3CHO; Acetaldehyd; Aldehyde acetique; Aldeide acetica; NCI-C56326; Octowy aldehyd; Acetylaldehyde; Rcra waste number U001; UN 1089; NSC 7594
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Gas phase thermochemistry data
Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry 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 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 | -170.7 ± 1.5 | kJ/mol | Chyd | Wiberg, Crocker, et al., 1991 | ALS |
Constant pressure heat capacity of gas
Cp,gas (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
35.53 | 50. | Thermodynamics Research Center, 1997 | 1 bar. Recommended heat capacity and entropy values are in good agreement with statistically calculated values of [ Pitzer K.S., 1949, 66LIP/WAG]. Discrepancies with results of calculation [ Della Vedova C.O., 1991] amount to 1.4 J/mol*K for S(300 K) and 3.4 J/mol*K for Cp(900 K). S(298.15 K) value calculated by high accuracy ab initio method [ East A.L.L., 1997] is in close agreement with selected one. Please also see Chao J., 1980, Chao J., 1986.; GT |
40.27 | 100. | ||
43.26 | 150. | ||
46.47 | 200. | ||
52.80 | 273.15 | ||
55.32 ± 0.08 | 298.15 | ||
55.51 | 300. | ||
66.28 | 400. | ||
76.68 | 500. | ||
85.94 | 600. | ||
94.04 | 700. | ||
101.07 | 800. | ||
107.19 | 900. | ||
112.49 | 1000. | ||
117.08 | 1100. | ||
121.06 | 1200. | ||
124.50 | 1300. | ||
127.49 | 1400. | ||
130.09 | 1500. | ||
135.22 | 1750. | ||
138.94 | 2000. | ||
141.68 | 2250. | ||
143.75 | 2500. | ||
145.35 | 2750. | ||
146.59 | 3000. |
Constant pressure heat capacity of gas
Cp,gas (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
54.98 | 298.1 | Chao J., 1986 | These ideal gas heat capacity values were obtained from the observed values of [ Coleman C.F., 1949] using the second virial coefficient data from [ Pitzer K.S., 1949].; GT |
58.03 | 322.9 | ||
62.43 | 372.7 | ||
67.45 | 422.4 |
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 | -196.4 ± 1.5 | kJ/mol | Chyd | Wiberg, Crocker, et al., 1991 | ALS |
Quantity | Value | Units | Method | Reference | Comment |
S°liquid | 117.3 | J/mol*K | N/A | Lebedev and Vasil'ev, 1988 | DH |
Constant pressure heat capacity of liquid
Cp,liquid (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
89.05 | 298.15 | Lebedev and Vasil'ev, 1988 | T = 15 to 300 K.; DH |
96.21 | 273. | Connor, Elving, et al., 1947 | 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
DRB - Donald R. Burgess, Jr.
AC - William E. Acree, Jr., James S. Chickos
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
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 | 294.0 ± 0.8 | K | AVG | N/A | Average of 25 out of 27 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 151. ± 3. | K | AVG | N/A | Average of 15 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tc | 466.0 | K | N/A | Teja and Anselme, 1990 | Uncertainty assigned by TRC = 2. K; TRC |
Tc | 461. | K | N/A | Hollmann, 1903 | Uncertainty assigned by TRC = 2. K; TRC |
Tc | 454.7 | K | N/A | Van der Waals, 1881 | Uncertainty assigned by TRC = 6. K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ρc | 6.49 | mol/l | N/A | Teja and Anselme, 1990 | Uncertainty assigned by TRC = 0.1 mol/l; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 26.12 | kJ/mol | N/A | Majer and Svoboda, 1985 | |
ΔvapH° | 25.7 | kJ/mol | N/A | Wiberg, Crocker, et al., 1991 | DRB |
ΔvapH° | 26.9 | kJ/mol | EB | Bull, Seregrennaja, et al., 1963 | Based on data from 293. to 377. K. See also Verevkin, Krasnykh, et al., 2003.; AC |
Enthalpy of vaporization
ΔvapH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
25.76 | 293.3 | N/A | Majer and Svoboda, 1985 | |
26.0 | 308. | A | Stephenson and Malanowski, 1987 | Based on data from 293. to 377. K.; AC |
27.6 | 283. | A | Stephenson and Malanowski, 1987 | Based on data from 272. to 294. K. See also Dykyj, 1970.; AC |
26.3 | 308. | N/A | Kim and Kim, 1977 | Based on data from 293. to 345. K.; AC |
27.0 | 307. | N/A | Coles and Popper, 1950 | Based on data from 273. to 307. K.; AC |
25.7 ± 0.2 | 294. | V | Coleman and DeVries, 1949 | ALS |
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 |
---|---|---|---|---|---|
293.4 to 377.5 | 3.68639 | 822.894 | -69.899 | Bull, Seregrennaja, et al., 1963, 2 | Coefficents calculated by NIST from author's data. |
272.9 to 307.6 | 5.1883 | 1637.083 | 22.317 | Coles and Popper, 1950 | Coefficents calculated by NIST from author's data. |
Enthalpy of fusion
ΔfusH (kJ/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
2.310 | 149.78 | Lebedev and Vasil'ev, 1988 | DH |
1.72 | 242.9 | Domalski and Hearing, 1996 | AC |
Entropy of fusion
ΔfusS (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
15.43 | 149.78 | Lebedev and Vasil'ev, 1988 | DH |
Entropy of fusion
ΔfusS (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
15.42 | 149.8 | Domalski and Hearing, 1996 | CAL |
7.06 | 242.9 |
Enthalpy of phase transition
ΔHtrs (kJ/mol) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|---|
1.716 | 242.9 | liquid | liquid | Lebedev and Vasil'ev, 1988 | Lambda type transition.; DH |
Entropy of phase transition
ΔStrs (J/mol*K) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|---|
7.35 | 242.9 | liquid | liquid | Lebedev and Vasil'ev, 1988 | Lambda; DH |
Reaction thermochemistry data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change 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 as indicated in comments:
B - John E. Bartmess
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
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
C2H3O- + =
By formula: C2H3O- + H+ = C2H4O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 1533.1 ± 3.4 | kJ/mol | D-EA | Mead, Lykke, et al., 1984 | gas phase; Uncertainty: 6 millical/mol (0.26 micro-eV).Dipolebound state at ca. 14.3 cal/mol (5 cm-1); B |
ΔrH° | 1531. ± 9.2 | kJ/mol | G+TS | Bartmess, Scott, et al., 1979 | gas phase; Acid: ethanal. The enol is 9.6 kcal/mol more acidic: Holmes and Lossing, 1982; value altered from reference due to change in acidity scale; B |
ΔrH° | 1533. ± 12. | kJ/mol | G+TS | Cumming and Kebarle, 1978 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1505. ± 5.0 | kJ/mol | H-TS | Mead, Lykke, et al., 1984 | gas phase; Uncertainty: 6 millical/mol (0.26 micro-eV).Dipolebound state at ca. 14.3 cal/mol (5 cm-1); B |
ΔrG° | 1502. ± 8.4 | kJ/mol | IMRE | Bartmess, Scott, et al., 1979 | gas phase; Acid: ethanal. The enol is 9.6 kcal/mol more acidic: Holmes and Lossing, 1982; value altered from reference due to change in acidity scale; B |
ΔrG° | 1505. ± 8.4 | kJ/mol | IMRE | Cumming and Kebarle, 1978 | gas phase; B |
By formula: C2H5O+ + C2H4O = (C2H5O+ • C2H4O)
Bond type: Hydrogen bonds of the type OH-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 121. | 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° | 110. | 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° | 88.7 | 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: C2H7O+ + C2H4O = (C2H7O+ • C2H4O)
Bond type: Hydrogen bonds of the type OH-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 131. | 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° | 113. | 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° | 97.1 | 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: C2H5O+ + C2H4O = (C2H5O+ • C2H4O)
Bond type: Hydrogen bonds of the type OH-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 133. | 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; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 121. | 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; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 97.5 | 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; M |
C2H3O- + =
By formula: C2H3O- + H+ = C2H4O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 1645.1 ± 4.0 | kJ/mol | D-EA | Nimlos, Soderquist, et al., 1989 | gas phase; B |
ΔrH° | 1636. ± 8.8 | kJ/mol | G+TS | DePuy, Bierbaum, et al., 1985 | gas phase; B |
ΔrH° | 1619. ± 33. | kJ/mol | CIDT | Graul and Squires, 1990 | gas phase; B |
ΔrH° | <1598.3 | kJ/mol | CIDT | Graul and Squires, 1988 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1613. ± 4.6 | kJ/mol | H-TS | Nimlos, Soderquist, et al., 1989 | gas phase; B |
ΔrG° | 1604. ± 8.4 | kJ/mol | IMRB | DePuy, Bierbaum, et al., 1985 | gas phase; B |
ΔrG° | <1565.9 ± 2.5 | kJ/mol | H-TS | Graul and Squires, 1988 | gas phase; B |
By formula: Cl- + C2H4O = (Cl- • C2H4O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 60.2 ± 8.4 | kJ/mol | IMRE | Larson and McMahon, 1984 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 90.8 | J/mol*K | N/A | Larson and McMahon, 1984 | gas phase; switching reaction(Cl-)t-C4H9F, Entropy change calculated or estimated; Larson and McMahon, 1984, 2; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 33. ± 8.4 | kJ/mol | IMRE | Larson and McMahon, 1984 | gas phase; B,M |
By formula: C2H3O2- + C2H4O = (C2H3O2- • C2H4O)
Bond type: Hydrogen bonds of deprotonated acids to ketones/
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 68.2 ± 4.2 | kJ/mol | TDAs | Meot-ner, 1988 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 90.8 | J/mol*K | PHPMS | Meot-ner, 1988 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 41. ± 8.4 | kJ/mol | TDAs | Meot-ner, 1988 | gas phase; B |
By formula: H2 + C2H4O = C2H6O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -81.3 ± 1.4 | kJ/mol | Chyd | Wiberg, Crocker, et al., 1991 | liquid phase; solvent: Triglyme; ALS |
ΔrH° | -69.08 ± 0.42 | kJ/mol | Chyd | Dolliver, Gresham, et al., 1938 | gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -70.1 ± 0.4 kJ/mol; At 355 °K; ALS |
(C2H5O- • 4294967295) +
= C2H5O-
By formula: (C2H5O- • 4294967295C2H4O) + C2H4O = C2H5O-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 158. ± 4.2 | kJ/mol | N/A | Ramond, Davico, et al., 2000 | gas phase; B |
ΔrH° | 165. ± 9.2 | kJ/mol | Ther | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale; B |
By formula: NO- + C2H4O = (NO- • C2H4O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 164. | kJ/mol | ICR | Reents and Freiser, 1981 | gas phase; switching reaction,Thermochemical ladder(NO+)C2H5OH, Entropy change calculated or estimated; Farid and McMahon, 1978; M |
By formula: Li+ + C2H4O = (Li+ • C2H4O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 173. | kJ/mol | ICR | Staley and Beauchamp, 1975 | gas phase; switching reaction(Li+)H2O, Keesee and Castleman, 1986 from Berman and Beauchamp, 1986; Dzidic and Kebarle, 1970 interpolated; M |
By formula: 3C2H4O = C6H12O3
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -87. ± 6. | kJ/mol | Cm | Krasnov, Ozherel'eva, et al., 1983 | liquid phase; solvent: Nonaqueous; Trimerization; ALS |
ΔrH° | -98.1 | kJ/mol | Eqk | Busfield, Lee, et al., 1973 | gas phase; ALS |
By formula: Mg+ + C2H4O = (Mg+ • C2H4O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 260. ± 20. | kJ/mol | ICR | Operti, Tews, et al., 1988 | gas phase; switching reaction,Thermochemical ladder(Mg+)CH3OH; M |
By formula: C4H10O2 + H2O = 2CH4O + C2H4O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 36.07 ± 0.063 | kJ/mol | Cm | Wiberg, 1980 | liquid phase; solvent: Water; Hydrolysis; ALS |
By formula: C4H10O2 + H2O = 2CH4O + C2H4O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 35.7 ± 0.3 | kJ/mol | Cm | Birley and Skinner, 1970 | liquid phase; Heat of hydrolysis; ALS |
By formula: C4H10O2 + H2O = 2CH4O + C2H4O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 35.9 ± 0.8 | kJ/mol | Eqk | Wiberg, Morgan, et al., 1994 | liquid phase; ALS |
By formula: 2CH4O + C2H4O = C4H10O2 + H2O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -62. ± 1. | kJ/mol | Cm | Wiberg, Morgan, et al., 1994 | gas phase; ALS |
By formula: C2H4O + I2 = HI + C2H3IO
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 3. ± 2. | kJ/mol | Eqk | Walsh and Benson, 1966 | gas phase; ALS |
By formula: H2O + C8H10N2 = C6H8N2 + C2H4O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -61.1 | kJ/mol | Cm | Landrieu, 1905 | solid phase; ALS |
By formula: C6H12O3 = 3C2H4O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 98.1 | kJ/mol | Eqk | Busfield, Lee, et al., 1973 | gas phase; At 292-313 K; ALS |
By formula: Na+ + C2H4O = (Na+ • C2H4O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 113. ± 3. | kJ/mol | CIDT | Armentrout and Rodgers, 2000 | RCD |
By formula: Ag+ + C2H4O = (Ag+ • C2H4O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 182. ± 19. | kJ/mol | RAK | Ho, Yang, et al., 1997 | RCD |
IR Spectrum
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, References, Notes
Data compiled by: Coblentz Society, Inc.
- GAS (100 mmHg, N2 ADDED, TOTAL PRESSURE 600 mmHg); DOW KBr FOREPRISM-GRATING; DIGITIZED BY COBLENTZ SOCIETY (BATCH I) FROM HARD COPY; 2 cm-1 resolution
- GAS (180 mmHg PRESSURE); Not specified, most likely a prism, grating, or hybrid spectrometer.; DIGITIZED BY NIST FROM HARD COPY; 4 cm-1 resolution
- SOLUTION (10% CCl4 FOR 2.6-7.5, 10% CS2 FOR 7.5-22); DOW KBr FOREPRISM-GRATING $$SPECTRAL CONTAMINATION DUE TO CCl4 AROUND 1550 CM-1 HAS BEEN SUBTRACTED; DIGITIZED BY COBLENTZ SOCIETY (BATCH I) FROM HARD COPY; 2 cm-1 resolution
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 | Japan AIST/NIMC Database- Spectrum MS-NW-9104 |
NIST MS number | 227634 |
UV/Visible spectrum
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), 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.
Spectrum
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Additional Data
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Source | Fillet and Letort, 1956 |
---|---|
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. 12511 |
Instrument | Beckman DU |
Melting point | - 123 |
Boiling point | 20.1 |
Vibrational and/or electronic energy levels
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, 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: Cs Symmetry Number σ = 1
Sym. | No | Approximate | Selected Freq. | Infrared | Raman | Comments | ||||
---|---|---|---|---|---|---|---|---|---|---|
Species | type of mode | Value | Rating | Value | Phase | Value | Phase | |||
a' | 1 | CH3 d-str | 3005 | C | 3005 M | gas | 3001 W | liq. | ||
a' | 2 | CH3 s-str | 2917 | D | 2917 S p | liq. | ||||
a' | 3 | CH str | 2822 | C | 2822 M | gas | 2843 W p | liq. | ||
a' | 4 | CO str | 1743 | C | 1743 VS | gas | 1714 S p | liq. | ||
a' | 5 | CH3 d-deform | 1441 | C | 1441 S | gas | 1426 S | liq. | ||
a' | 6 | CH bend | 1400 | C | 1400 S | gas | 1391 S | liq. | ||
a' | 7 | CH3 s-deform | 1352 | C | 1352 S | gas | 1342 M | liq. | ||
a' | 8 | CC str | 1113 | C | 1113 S | gas | 1109 M p | liq. | ||
a' | 9 | CH3 rock | 919 | C | 919 M | gas | 911 M | liq. | ||
a' | 10 | CCO deform | 509 | C | 509 S | gas | 512 S p | liq. | ||
a | 11 | CH3 d-str | 2967 | C | 2967 M | gas | 2964 W | liq. | ||
a | 12 | CH3 d-deform | 1420 | C | 1420 S | gas | 1426 S dp | liq. | ||
a | 13 | CH3 rock | 867 | C | 867 M | gas | 885 M | liq. | ||
a | 14 | CH bend | 763 | C | 763 W | gas | 767 M dp | liq. | ||
a | 15 | Torsion | 150 | C | 150 W | gas | MW: ν150 ()A), ν148 ()E) | |||
Source: Shimanouchi, 1972
Notes
VS | Very strong |
S | Strong |
M | Medium |
W | Weak |
p | Polarized |
dp | Depolarized |
MW | Torsional Frequency calculated from microwave spectroscopic data. |
C | 3~6 cm-1 uncertainty |
D | 6~15 cm-1 uncertainty |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, 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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Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, References
- Symbols used in this document:
Cp,gas Constant pressure heat capacity of gas Cp,liquid Constant pressure heat capacity of liquid S°liquid Entropy of liquid at standard conditions Tboil Boiling point Tc Critical temperature Tfus Fusion (melting) point ΔHtrs Enthalpy of phase transition ΔStrs Entropy of phase transition 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 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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