2-Butanone
- Formula: C4H8O
- Molecular weight: 72.1057
- IUPAC Standard InChIKey: ZWEHNKRNPOVVGH-UHFFFAOYSA-N
- CAS Registry Number: 78-93-3
- 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: Butan-2-one; Butanone; Ethyl methyl ketone; Ketone, methyl ethyl; Methyl ethyl ketone; MEK; C2H5COCH3; Acetone, methyl-; Aethylmethylketon; 3-Butanone; Butanone 2; Ethyl methyl cetone; Ethylmethylketon; Ketone, ethyl methyl; Meetco; Methyl acetone; Metiletilchetone; Metyloetyloketon; Rcra waste number U159; UN 1193; 2-Oxobutane; 2-Butanal; 2-butanone (MEK; methyl ethyl ketone); 2-butanone (MEK)
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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), 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 | -238.6 ± 0.84 | kJ/mol | Cm | Chao and Zwolinski, 1976 | ALS |
ΔfH°gas | -238.7 ± 0.96 | kJ/mol | Eqk | Buckley and Herington, 1965 | Reanalyzed by Cox and Pilcher, 1970, Original value = -238.0 kJ/mol; ALS |
ΔfH°gas | -238.1 | kJ/mol | Ccb | Sinke and Oetting, 1964 | ALS |
Constant pressure heat capacity of gas
Cp,gas (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
57.03 | 100. | Chao J., 1986 | p=1 bar. Recommended values agree with results of statistical calculations [ Sinke G.C., 1964, Chao J., 1976] within 0.2-1.8 J/mol*K. S(T) values calculated by [ Nickerson J.K., 1961] are different from selected ones by 4-5 J/mol*K.; GT |
68.98 | 150. | ||
80.20 | 200. | ||
96.12 | 273.15 | ||
101.68 ± 0.14 | 298.15 | ||
102.09 | 300. | ||
124.37 | 400. | ||
145.05 | 500. | ||
163.15 | 600. | ||
178.77 | 700. | ||
192.25 | 800. | ||
203.91 | 900. | ||
213.99 | 1000. | ||
222.69 | 1100. | ||
230.21 | 1200. | ||
236.70 | 1300. | ||
242.31 | 1400. | ||
247.17 | 1500. |
Constant pressure heat capacity of gas
Cp,gas (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
113.43 ± 0.23 | 347.15 | von Geiseler G., 1973 | Experimental data [ Vilcu R., 1975] differ appreciably from data selected here. Their correctness seems to be doubtful (see [ Kabo G.J., 1995]). Low accuracy is also expected for experimental value of Cp(410 K)=123.85 J/mol*K [ Bennewitz K., 1938]. Please also see Nickerson J.K., 1961.; GT |
115.65 ± 0.17 | 358.79 | ||
118.70 ± 0.18 | 371.90 | ||
119.03 ± 0.24 | 372.15 | ||
121.75 ± 0.18 | 385.60 | ||
124.39 ± 0.25 | 397.15 | ||
124.60 ± 0.19 | 399.55 | ||
126.98 ± 0.19 | 410.70 | ||
131.71 ± 0.26 | 432.15 | ||
138.62 ± 0.28 | 467.15 |
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 | -273.3 ± 1.2 | kJ/mol | Ccb | Sinke and Oetting, 1964 | ALS |
ΔfH°liquid | -279.0 | kJ/mol | Ccb | Parks, Mosley, et al., 1950 | see Moore, Renquist, et al., 1940; ALS |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°liquid | -2444.2 | kJ/mol | Ccb | Sinke and Oetting, 1964 | Corresponding ΔfHºliquid = -273.2 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
ΔcH°liquid | -2438.4 | kJ/mol | Ccb | Parks, Mosley, et al., 1950 | see Moore, Renquist, et al., 1940; Corresponding ΔfHºliquid = -278.9 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
ΔcH°liquid | -2436.3 ± 1.5 | kJ/mol | Ccb | Crog and Hunt, 1942 | Corresponding ΔfHºliquid = -281.1 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
Quantity | Value | Units | Method | Reference | Comment |
S°liquid | 239.0 | J/mol*K | N/A | Andon, Counsell, et al., 1968 | DH |
S°liquid | 238.82 | J/mol*K | N/A | Sinke and Oetting, 1964 | DH |
S°liquid | 241.4 | J/mol*K | N/A | Parks, Kennedy, et al., 1956 | Extrapolation below 80 K, 53.47 J/mol*K.; DH |
Constant pressure heat capacity of liquid
Cp,liquid (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
159. | 298.15 | Malhotra and Woolf, 1992 | T = 278 to 338 K. p = 0.1 MPa.; DH |
162.2 | 303.15 | Reddy, 1986 | T = 303.15, 313.15 K.; DH |
158.4 | 298.15 | Costas and Patterson, 1985 | T = 283.15, 298.15, 313.15 K.; DH |
158.4 | 298.15 | Costas and Patterson, 1985, 2 | DH |
157.91 | 298.15 | Grolier and Benson, 1984 | DH |
158.4 | 298.1 | Roux, Perron, et al., 1978 | T = 277 to 313 K.; DH |
159.2 | 298.15 | Grolier, Benson, et al., 1975 | DH |
158.7 | 298.15 | Andon, Counsell, et al., 1968 | T = 10 to 320 K.; DH |
158.0 | 293. | Rastorguev and Ganiev, 1967 | T = 293 to 353 K.; DH |
158.91 | 298.15 | Sinke and Oetting, 1964 | T = 13 to 308 K.; DH |
158.41 | 298.15 | Parks, Kennedy, et al., 1956 | T = 80 to 300 K.; DH |
160.7 | 297.0 | Kolosovskii and Udovenko, 1934 | DH |
160.7 | 297.0 | de Kolossowsky and Udowenko, 1933 | 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:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
BS - Robert L. Brown and Stephen E. Stein
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos
DH - Eugene S. Domalski and Elizabeth D. Hearing
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 353. ± 1. | K | AVG | N/A | Average of 88 out of 89 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 186.4 ± 0.5 | K | AVG | N/A | Average of 6 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Ttriple | 186.5 | K | N/A | Wilhoit, Chao, et al., 1985 | Uncertainty assigned by TRC = 0.01 K; TRC |
Ttriple | 186.47 | K | N/A | Andon, Counsell, et al., 1968, 2 | Uncertainty assigned by TRC = 0.04 K; TRC |
Ttriple | 186.4 | K | N/A | Sinke and Oetting, 1964, 2 | Uncertainty assigned by TRC = 0.06 K; measured for the sample, 1/f = 1.00; TRC |
Ttriple | 186.48 | K | N/A | Sinke and Oetting, 1964, 2 | Uncertainty assigned by TRC = 0.03 K; measured for the sample, 1/f = 1.00; TRC |
Ttriple | 186.1 | K | N/A | Parks, Kennedy, et al., 1956, 2 | Uncertainty assigned by TRC = 0.1 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Tc | 535. ± 2. | K | AVG | N/A | Average of 9 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Pc | 42. ± 2. | bar | AVG | N/A | Average of 8 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
ρc | 3.74 | mol/l | N/A | Kobe, Crawford, et al., 1955 | Uncertainty assigned by TRC = 0.21 mol/l; TRC |
ρc | 3.49 | mol/l | N/A | Rosenbaum, 1951 | Uncertainty assigned by TRC = 0.06 mol/l; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 34. ± 2. | kJ/mol | AVG | N/A | Average of 6 values; Individual data points |
Enthalpy of vaporization
ΔvapH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
31.3 | 352.8 | N/A | Majer and Svoboda, 1985 | |
34.6 | 309. | A | Stephenson and Malanowski, 1987 | Based on data from 294. to 342. K.; AC |
32.5 | 368. | A | Stephenson and Malanowski, 1987 | Based on data from 353. to 403. K.; AC |
31.6 | 412. | A | Stephenson and Malanowski, 1987 | Based on data from 397. to 479. K.; AC |
31.1 | 488. | A | Stephenson and Malanowski, 1987 | Based on data from 473. to 537. K.; AC |
33.9 | 330. | A,EB,GS | Stephenson and Malanowski, 1987 | Based on data from 315. to 363. K. See also Ambrose, Ellender, et al., 1975 and Collerson, Counsell, et al., 1965.; AC |
35.6 | 273. | N/A | Di Cave, Chianese, et al., 1978 | Based on data from 258. to 362. K.; AC |
33.8 | 315. | C | Geiseler, Quitzsch, et al., 1973 | AC |
33.8 ± 0.1 | 314. | C | Nickerson, Kobe, et al., 1961 | AC |
32.3 ± 0.1 | 338. | C | Nickerson, Kobe, et al., 1961 | AC |
31.3 ± 0.1 | 352. | C | Nickerson, Kobe, et al., 1961 | AC |
30.5 ± 0.1 | 363. | C | Nickerson, Kobe, et al., 1961 | AC |
30.0 ± 0.1 | 370. | C | Nickerson, Kobe, et al., 1961 | AC |
33.9 | 329. | N/A | Stull, 1947 | Based on data from 314. to 370. K.; AC |
Enthalpy of vaporization
ΔvapH =
A exp(-βTr) (1 − Tr)β
ΔvapH =
Enthalpy of vaporization (at saturation pressure)
(kJ/mol)
Tr = reduced temperature (T / Tc)
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Temperature (K) | A (kJ/mol) | β | Tc (K) | Reference | Comment |
---|---|---|---|---|---|
298. to 371. | 51.87 | 0.2925 | 536.8 | Majer and Svoboda, 1985 |
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 |
---|---|---|---|---|---|
314.6 to 370.6 | 3.9894 | 1150.207 | -63.904 | Nickerson, Kobe, et al., 1961 | Coefficents calculated by NIST from author's data. |
Enthalpy of fusion
ΔfusH (kJ/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
8.385 | 186.47 | Andon, Counsell, et al., 1968 | DH |
8.4387 | 186.48 | Sinke and Oetting, 1964 | DH |
8.44 | 186.5 | Acree, 1991 | AC |
8.485 | 186.1 | Parks, Kennedy, et al., 1956 | DH |
Entropy of fusion
ΔfusS (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
44.98 | 186.47 | Andon, Counsell, et al., 1968 | DH |
45.25 | 186.48 | Sinke and Oetting, 1964 | DH |
45.59 | 186.1 | Parks, Kennedy, et al., 1956 | DH |
Reaction thermochemistry data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change 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.
Data compiled as indicated in comments:
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
B - John E. Bartmess
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
By formula: C4H9O+ + C4H8O = (C4H9O+ • C4H8O)
Bond type: Hydrogen bonds of the type OH-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 127. | 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° | 129. | 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: C5H11O+ + C4H8O = (C5H11O+ • C4H8O)
Bond type: Hydrogen bonds of the type OH-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 123. | 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° | 123. | 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° | 86.6 | 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 |
C4H7O- + =
By formula: C4H7O- + H+ = C4H8O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 1536. ± 12. | kJ/mol | G+TS | Chyall, Brickhouse, et al., 1994 | gas phase; Primary and secondary sites are of equal acidity by equilibration. Acidity from Zimmerman, Reed, et al., 1977; B |
ΔrH° | 1545. ± 10. | kJ/mol | D-EA | Zimmerman, Reed, et al., 1977 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1508. ± 11. | kJ/mol | IMRE | Chyall, Brickhouse, et al., 1994 | gas phase; Primary and secondary sites are of equal acidity by equilibration. Acidity from Zimmerman, Reed, et al., 1977; B |
ΔrG° | 1516. ± 11. | kJ/mol | H-TS | Zimmerman, Reed, et al., 1977 | gas phase; B |
By formula: C3H9Sn+ + C4H8O = (C3H9Sn+ • C4H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 164. | kJ/mol | PHPMS | Stone and Splinter, 1984 | gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 137. | J/mol*K | N/A | Stone and Splinter, 1984 | gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
92.5 | 525. | PHPMS | Stone and Splinter, 1984 | gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M |
By formula: CH6N+ + C4H8O = (CH6N+ • C4H8O)
Bond type: Hydrogen bonds of the type NH+-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 105. | kJ/mol | PHPMS | Meot-Ner, 1984 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 100. | J/mol*K | N/A | Meot-Ner, 1984 | gas phase; Entropy change calculated or estimated; M |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
47.7 | 553. | PHPMS | Meot-Ner, 1984 | gas phase; Entropy change calculated or estimated; M |
By formula: Cl- + C4H8O = (Cl- • C4H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 61.9 ± 8.4 | kJ/mol | IMRE | Larson and McMahon, 1984 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 87.9 | J/mol*K | N/A | Larson and McMahon, 1984 | gas phase; switching reaction(Cl-)(CH3)2CO, Entropy change calculated or estimated; Larson and McMahon, 1984, 2; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 36. ± 8.4 | kJ/mol | IMRE | Larson and McMahon, 1984 | gas phase; B,M |
By formula: H2 + C4H8O = C4H10O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -54.18 | kJ/mol | Eqk | Buckley and Herington, 1965 | gas phase; ALS |
ΔrH° | -54.3 ± 0.4 | kJ/mol | Chyd | Dolliver, Gresham, et al., 1938 | gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -55.2 ± 0.4 kJ/mol; At 355 °K; ALS |
C4H7O- + =
By formula: C4H7O- + H+ = C4H8O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 1678. ± 17. | kJ/mol | CIDT | Graul and Squires, 1990 | gas phase; B |
ΔrH° | <1711.3 | kJ/mol | CIDT | Graul and Squires, 1988 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1646. ± 17. | kJ/mol | H-TS | Graul and Squires, 1990 | gas phase; B |
By formula: NO- + C4H8O = (NO- • C4H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 177. | 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 |
C4H7O- + =
By formula: C4H7O- + H+ = C4H8O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 1540. ± 12. | kJ/mol | G+TS | Cumming and Kebarle, 1978 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1512. ± 8.4 | kJ/mol | IMRE | Cumming and Kebarle, 1978 | gas phase; B |
(CAS Reg. No. 35730-33-7 • 4294967295) +
= CAS Reg. No. 35730-33-7
By formula: (CAS Reg. No. 35730-33-7 • 4294967295C4H8O) + C4H8O = CAS Reg. No. 35730-33-7
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 164. ± 9.2 | kJ/mol | N/A | Taft, 1987 | gas phase; value altered from reference due to change in acidity scale; B |
By formula: C4H10O = H2 + C4H8O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 54.22 | kJ/mol | Eqk | Cubberley and Mueller, 1946 | gas phase; ALS |
ΔrH° | 57.170 | kJ/mol | Eqk | Kolb and Burwell, 1945 | gas phase; ALS |
By formula: Mg+ + C4H8O = (Mg+ • C4H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 280. | kJ/mol | ICR | Operti, Tews, et al., 1988 | gas phase; switching reaction,Thermochemical ladder(CH3OH); M |
By formula: C6H14O2 + H2O = 2CH4O + C4H8O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 19.33 ± 0.04 | kJ/mol | Cm | Wiberg and Squires, 1979 | liquid phase; Heat of hydrolysis; ALS |
By formula: HI + C4H7IO = I2 + C4H8O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -42.7 | kJ/mol | Kin | Solly, Golden, et al., 1970 | gas phase; ALS |
By formula: H2 + C4H6O = C4H8O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -550.6 | kJ/mol | Chyd | Veselova and Sul'man, 1980 | liquid phase; ALS |
By formula: Na+ + C4H8O = (Na+ • C4H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 131. ± 7.1 | kJ/mol | CIDT | Moision and Armentrout, 2002 | RCD |
IR Spectrum
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, References, Notes
Data compiled by: Coblentz Society, Inc.
- GAS (23 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 3800-1300, 10% IN CS2 FOR 1300-650, AND 10% CCl4 FOR 650-250 CM-1) VERSUS SOLVENT; PERKIN-ELMER 521 (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
Data compiled by: Pamela M. Chu, Franklin R. Guenther, George C. Rhoderick, and Walter J. Lafferty
- gas; IFS66V (Bruker); 3-Term B-H Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm-1 resolution - gas; IFS66V (Bruker); Boxcar Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm-1 resolution - gas; IFS66V (Bruker); Happ Genzel Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm-1 resolution - gas; IFS66V (Bruker); NB Strong Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm-1 resolution - gas; IFS66V (Bruker); Triangular Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm-1 resolution
Mass spectrum (electron ionization)
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR 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
Spectrum
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Additional Data
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Due to licensing restrictions, this spectrum cannot be downloaded.
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 | CARL DJERASSI DEPT OF CHEM STANFORD UNIV STANFORD CALIF 94305 |
NIST MS number | 50206 |
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), 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
Trans form 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(1) d-str | 2983 | D | 2983 S | liq. | 2983 M | liq. | OV(ν2,ν21,ν22) | |
a' | 2 | CH3(4) d-str | 2983 | D | 2983 S | liq. | 2983 M | liq. | OV(ν1,ν21,ν22) | |
a' | 3 | CH3(1) s-str | 2910 | D | 2910 S | liq. | 2924 S p | liq. | OV(ν4) | |
a' | 4 | CH3(4) s-str | 2910 | D | 2910 S | liq. | 2924 S p | liq. | OV(ν3) | |
a' | 5 | CH2 s-str | 2884 | D | 2884 S | liq. | ||||
a' | 6 | CO str | 1716 | C | 1716 S | sln. | 1715 M p | liq. | ||
a' | 7 | CH3(4) d-deform | 1460 | D | 1460 M | sln. | 1450 M | liq. | OV(ν24) | |
a' | 8 | CH2 scis | 1422 | C | 1422 S | sln. | 1419 M | liq. | ||
a' | 9 | CH3(1) d-deform | 1413 | D | 1413 S | sln. | OV(ν25) | |||
a' | 10 | CH3(4) s-deform | 1373 | C | 1373 S | sln. | ||||
a' | 11 | CH3(1) s-deform | 1346 | C | 1346 S | sln. | 1345 W | liq. | ||
a' | 12 | CH2 wag | 1263 | D | 1263 W | sln. | 1258 W | liq. | OV(ν26) | |
a' | 13 | CC(12) str | 1182 | C | 1182 S | sln. | 1169 W | liq. | ||
a' | 14 | CH3(4) rock | 1089 | C | 1089 M | sln. | 1087 M p | liq. | ||
a' | 15 | CC(34) str | 997 | C | 997 | sln. | 999 W | liq. | ||
a' | 16 | CH3(1) rock | 939 | C | 939 | sln. | 751 W | liq. | ||
a' | 17 | CC(23) str | 760 | D | 760 S | liq. | 760 M p | liq. | ||
a' | 18 | CO ip-bend | 590 | C | 590 S | sln. | 591 W | liq. | ||
a' | 19 | CCC(123) deform | 413 | C | 413 S | sln. | 410 W | liq. | ||
a' | 20 | CCC(234) deform | 260 | C | 260 S | sln. | 264 W | liq. | ||
a | 21 | CH3(1) d-str | 2983 | D | 2983 S | liq. | 2983 | liq. | OV(ν1,ν2,ν22) | |
a | 22 | CH3(4) d-str | 2983 | D | 2983 S | liq. | 2983 | liq. | OV(ν1,ν2,ν21) | |
a | 23 | CH2 d-str | 2941 | D | 2941 S | liq. | ||||
a | 24 | CH3(4) d-deform | 1460 | D | 1460 M | sln. | 1450 M | liq. | OV(ν7) | |
a | 25 | CH3(1) d-deform | 1413 | D | 1413 S | sln. | OV(ν9) | |||
a | 26 | CH2 twist | 1263 | D | 1263 W | sln. | 1258 W | liq. | OV(ν12) | |
a | 27 | CH3(4) rock | 1108 | C | 1108 W | sln. | ||||
a | 28 | CH3(1) rock | 952 | C | 952 sh | sln. | 951 W | liq. | ||
a | 29 | CH2 rock | 768 | D | 768 S | liq. | ||||
a | 30 | CO op-bend | 460 | C | 460 VW | sln. | ||||
a | 31 | CC(34) torsion | 201 | E | CF | |||||
a | 32 | CC(12) torsion | 106 | E | CF | |||||
a | 33 | CC(23) torsion | 87 | C | 87 W | sln. | ||||
Source: Shimanouchi, 1972
Notes
S | Strong |
M | Medium |
W | Weak |
VW | Very weak |
sh | Shoulder |
p | Polarized |
CF | Calculated frequency |
OV | Overlapped by band indicated in parentheses. |
C | 3~6 cm-1 uncertainty |
D | 6~15 cm-1 uncertainty |
E | 15~30 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), 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), 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 Pc Critical pressure S°liquid Entropy of liquid at standard conditions T Temperature Tboil Boiling point Tc Critical temperature Tfus Fusion (melting) point Ttriple Triple point temperature 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 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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