Propene
- Formula: C3H6
- Molecular weight: 42.0797
- IUPAC Standard InChIKey: QQONPFPTGQHPMA-UHFFFAOYSA-N
- CAS Registry Number: 115-07-1
- 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. - Isotopologues:
- Other names: Propylene; 1-Propene; Methylethylene; 1-Propylene; CH3CH=CH2; Methylethene; NCI-C50077; UN 1077; R 1270
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Gas phase thermochemistry data
Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), 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 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 | 20.41 | kJ/mol | Eqk | Furuyama, Golden, et al., 1969 | ALS |
ΔfH°gas | 20.41 | kJ/mol | Cm | Lacher, Walden, et al., 1950 | Heat of hydrobromination; ALS |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°gas | -2057.8 ± 1.1 | kJ/mol | Cm | Wiberg and Fenoglio, 1968 | Corresponding ΔfHºgas = 19.8 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
ΔcH°gas | -2057.7 ± 0.6 | kJ/mol | Cm | Rossini and Knowlton, 1937 | Reanalyzed by Cox and Pilcher, 1970, Original value = -2057.42 ± 0.62 kJ/mol; Corresponding ΔfHºgas = 19.7 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
Constant pressure heat capacity of gas
Cp,gas (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
34.35 | 50. | Thermodynamics Research Center, 1997 | p=1 bar. Recommended entropies and heat capacities are in good agreement with other statistically calculated values [ Crawford B.L., 1939, Kilpatrick J.E., 1946, Kilpatrick J.E., 1947, Chao J., 1975] as well as with ab initio value of S(298.15 K)=266.82 J/mol*K [ East A.L.L., 1997].; GT |
39.07 | 100. | ||
44.34 | 150. | ||
50.24 | 200. | ||
60.47 | 273.15 | ||
64.32 | 298.15 | ||
64.61 | 300. | ||
80.45 | 400. | ||
95.17 | 500. | ||
108.00 | 600. | ||
119.09 | 700. | ||
128.72 | 800. | ||
137.12 | 900. | ||
144.44 | 1000. | ||
150.83 | 1100. | ||
156.40 | 1200. | ||
161.25 | 1300. | ||
165.48 | 1400. | ||
169.18 | 1500. | ||
176.54 | 1750. | ||
181.90 | 2000. | ||
185.89 | 2250. | ||
188.91 | 2500. | ||
191.24 | 2750. | ||
193.08 | 3000. |
Constant pressure heat capacity of gas
Cp,gas (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
44.52 | 148.2 | Bier K., 1974 | Please also see Kistiakowsky G.B., 1940, Kistiakowsky G.B., 1940, 2, Telfair D., 1942.; GT |
45.44 | 157.6 | ||
52.22 | 213.1 | ||
53.09 | 220.1 | ||
53.68 | 223.7 | ||
58.45 | 258.0 | ||
59.78 | 270. | ||
60.08 ± 0.13 | 272.29 | ||
61.45 | 280. | ||
63.43 | 291.1 | ||
63.79 ± 0.13 | 298.15 | ||
64.73 ± 0.13 | 299.33 | ||
64.71 | 300. | ||
67.89 | 320. | ||
67.88 ± 0.14 | 323.15 | ||
70.04 ± 0.17 | 333.86 | ||
71.03 | 340. | ||
71.78 ± 0.14 | 348.15 | ||
74.13 | 360. | ||
74.47 ± 0.15 | 365.15 | ||
75.02 ± 0.08 | 367.11 | ||
75.79 ± 0.15 | 373.15 | ||
79.85 ± 0.16 | 378.15 | ||
77.14 | 380. | ||
80.15 | 400. | ||
83.17 | 420. | ||
83.61 ± 0.17 | 423.15 | ||
86.09 | 440. | ||
87.44 ± 0.17 | 448.15 | ||
89.02 | 460. | ||
91.18 ± 0.18 | 473.15 | ||
91.91 | 480. | ||
94.76 | 500. | ||
96.18 | 510. |
Condensed phase thermochemistry data
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), 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: Eugene S. Domalski and Elizabeth D. Hearing
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
S°liquid | 195.7 | J/mol*K | N/A | Chao, Hall, et al., 1983 |
Constant pressure heat capacity of liquid
Cp,liquid (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
102. | 298.15 | Chao, Hall, et al., 1983 | T = 14 to 340 K. |
98.9 | 300. | Auerbach, Sage, et al., 1950 | T = 300 to 344 K. Datum at 80°C is Cp at the bubble point, 0.5615 Btu/lb*R. |
92.09 | 230. | Powell and Giauque, 1939 | T = 14 to 225 K. |
90.0 | 210.3 | Huffman, Parks, et al., 1931 | T = 69 to 210 K. Value is unsmoothed experimental datum. |
Phase change data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), 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 as indicated in comments:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
DH - Eugene S. Domalski and Elizabeth D. Hearing
AC - William E. Acree, Jr., James S. Chickos
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 225.6 ± 0.6 | K | AVG | N/A | Average of 9 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 88.0 | K | N/A | Streng, 1971 | Uncertainty assigned by TRC = 0.3 K; TRC |
Tfus | 87.9 | K | N/A | Haselden and Snowden, 1962 | Uncertainty assigned by TRC = 0.4 K; TRC |
Tfus | 88.25 | K | N/A | Parks and Huffman, 1931 | Uncertainty assigned by TRC = 1. K; TRC |
Tfus | 87.95 | K | N/A | Coffin and Maass, 1927 | Uncertainty assigned by TRC = 0.6 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Ttriple | 87.8 ± 0.8 | K | AVG | N/A | Average of 6 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Ptriple | 9.50 | bar | N/A | Angus, Armstrong, et al., 1980 | Uncertainty assigned by TRC = 0.15 bar; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Tc | 365.2 ± 0.8 | K | AVG | N/A | Average of 6 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Pc | 46.0 ± 0.3 | bar | N/A | Tsonopoulos and Ambrose, 1996 | |
Pc | 45.79 | bar | N/A | Ohgaki, Umezono, et al., 1990 | Uncertainty assigned by TRC = 0.15 bar; TRC |
Pc | 46.646 | bar | N/A | Angus, Armstrong, et al., 1980 | Uncertainty assigned by TRC = 2.00 bar; TRC |
Pc | 46.21 | bar | N/A | Marchman, Prengle, et al., 1949 | Uncertainty assigned by TRC = 0.1519 bar; TRC |
Pc | 45.9468 | bar | N/A | Seibert and Burrell, 1915 | Uncertainty assigned by TRC = 0.3333 bar; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Vc | 0.1846 | l/mol | N/A | Tsonopoulos and Ambrose, 1996 | |
Vc | 0.192 | l/mol | N/A | Marchman, Prengle, et al., 1949 | Uncertainty assigned by TRC = 0.005 l/mol; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ρc | 5.42 ± 0.03 | mol/l | N/A | Tsonopoulos and Ambrose, 1996 | |
ρc | 5.549 | mol/l | N/A | Ohgaki, Umezono, et al., 1990 | Uncertainty assigned by TRC = 0.07 mol/l; TRC |
ρc | 5.309 | mol/l | N/A | Angus, Armstrong, et al., 1980 | Uncertainty assigned by TRC = 0.36 mol/l; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 16.04 | kJ/mol | N/A | Majer and Svoboda, 1985 |
Enthalpy of vaporization
ΔvapH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
18.42 | 225.5 | N/A | Majer and Svoboda, 1985 | |
18.418 | 225.35 | N/A | Powell and Giauque, 1939 | DH |
18.7 | 312. | A | Stephenson and Malanowski, 1987 | Based on data from 297. to 363. K.; AC |
22.2 | 146. | A | Stephenson and Malanowski, 1987 | Based on data from 104. to 161. K.; AC |
18.7 | 256. | A | Stephenson and Malanowski, 1987 | Based on data from 228. to 271. K.; AC |
18.5 | 285. | A | Stephenson and Malanowski, 1987 | Based on data from 270. to 327. K.; AC |
18.8 | 340. | A | Stephenson and Malanowski, 1987 | Based on data from 325. to 363. K.; AC |
19.2 | 227. | A | Stephenson and Malanowski, 1987 | Based on data from 161. to 242. K. See also Dykyj, 1970.; AC |
18.7 | 360. | N/A | Michels, Wassenaar, et al., 1953 | Based on data from 298. to 423. K.; AC |
19.6 | 211. | N/A | Powell and Giauque, 1939 | Based on data from 166. to 226. K.; AC |
19.3 | 268. | N/A | Maass and Wright, 1921 | Based on data from 236. to 283. K. See also Boublik, Fried, et al., 1984.; AC |
Entropy of vaporization
ΔvapS (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
81.73 | 225.35 | Powell and Giauque, 1939 | DH |
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 |
---|---|---|---|---|---|
165.81 to 225.98 | 3.97488 | 795.819 | -24.884 | Powell and Giauque, 1939 | Coefficents calculated by NIST from author's data. |
Enthalpy of fusion
ΔfusH (kJ/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
3.003 | 87.85 | Chao, Hall, et al., 1983 | DH |
3.002 | 87.85 | Powell and Giauque, 1939 | DH |
2.933 | 88.2 | Huffman, Parks, et al., 1931 | DH |
2.93 | 88.2 | Domalski and Hearing, 1996 | AC |
Entropy of fusion
ΔfusS (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
34.18 | 87.85 | Chao, Hall, et al., 1983 | DH |
34.18 | 87.85 | Powell and Giauque, 1939 | DH |
33.3 | 88.2 | Huffman, Parks, et al., 1931 | DH |
Temperature of phase transition
Ttrs (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|
56.0 | crystaline | glass | Takeda, Oguni, et al., 1990 | DH |
Reaction thermochemistry data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, 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
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
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
C3H5- + =
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 1636.4 ± 1.3 | kJ/mol | G+TS | Ellison, Davico, et al., 1996 | gas phase; calculated dSacid=24.2±1.0 eu; B |
ΔrH° | 1634. ± 4.2 | kJ/mol | D-EA | Wenthold, Polak, et al., 1996 | gas phase; B |
ΔrH° | 1635. ± 8.8 | kJ/mol | G+TS | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale; B |
ΔrH° | 1632.8 ± 2.7 | kJ/mol | G+TS | Mackay, Lien, et al., 1978 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1605.8 ± 0.42 | kJ/mol | IMRE | Ellison, Davico, et al., 1996 | gas phase; calculated dSacid=24.2±1.0 eu; B |
ΔrG° | 1606. ± 4.6 | kJ/mol | H-TS | Wenthold, Polak, et al., 1996 | gas phase; B |
ΔrG° | 1607. ± 8.4 | kJ/mol | IMRE | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale; B |
ΔrG° | 1605.0 ± 2.1 | kJ/mol | IMRE | Mackay, Lien, et al., 1978 | gas phase; B |
By formula: HBr + C3H6 = C3H7Br
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -85.48 | kJ/mol | Cm | Lacher, Kianpour, et al., 1957 | gas phase; ALS |
ΔrH° | -83.889 | kJ/mol | Cm | Lacher, Lea, et al., 1950 | gas phase; Heat of hydrobromination at 367°K; ALS |
ΔrH° | -84.10 ± 0.59 | kJ/mol | Cm | Lacher, Walden, et al., 1950 | gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -84.4 ± 1.0 kJ/mol; Heat of hydrobromination; ALS |
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -123.4 ± 5.0 | kJ/mol | Chyd | Kistiakowsky and Nickle, 1951 | gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -124.9 ± 2.1 kJ/mol; ALS |
ΔrH° | -125.0 ± 0.42 | kJ/mol | Chyd | Kistiakowsky, Ruhoff, et al., 1935 | gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -126.00 ± 0.054 kJ/mol; At 355 °K; ALS |
C3H5- + =
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 1698. ± 8.4 | kJ/mol | Bran | DePuy, Gronert, et al., 1989 | gas phase; B |
ΔrH° | >1693.5 ± 2.5 | kJ/mol | G+TS | Froelicher, Freiser, et al., 1986 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1665. ± 8.8 | kJ/mol | H-TS | DePuy, Gronert, et al., 1989 | gas phase; B |
ΔrG° | >1661.0 | kJ/mol | IMRB | Froelicher, Freiser, et al., 1986 | gas phase; B |
By formula: HI + C3H5I = C3H6 + I2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -33.3 ± 1.4 | kJ/mol | Eqk | Rodgers, Golden, et al., 1966 | gas phase; ALS |
ΔrH° | -39.7 ± 4.2 | kJ/mol | Eqk | Rodgers, Golden, et al., 1966 | gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -34.9 ± 0.96 kJ/mol; At 527 K; ALS |
By formula: C3H7Cl = C3H6 + HCl
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 72.4 ± 0.8 | kJ/mol | Eqk | Noren and Sunner, 1970 | gas phase; ALS |
ΔrH° | 73.72 ± 0.63 | kJ/mol | Eqk | Kabo and Andreevskii, 1963 | gas phase; At 415.5 K; ALS |
ΔrH° | 73.0 ± 2.1 | kJ/mol | Eqk | Howlett, 1955 | gas phase; ALS |
By formula: Co+ + C3H6 = (Co+ • C3H6)
Enthalpy of reaction
ΔrH° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
180. (+7.1,-0.) | CID | Armentrout and Kickel, 1994 | gas phase; guided ion beam CID; M | |
180. (+6.7,-0.) | CID | Haynes and Armentrout, 1994 | gas phase; guided ion beam CID; M |
By formula: C3H9Si+ + C3H6 = (C3H9Si+ • C3H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 128. | kJ/mol | PHPMS | Li and Stone, 1989 | gas phase; condensation; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 178. | J/mol*K | PHPMS | Li and Stone, 1989 | gas phase; condensation; M |
By formula: C3H6 + Br2 = C3H6Br2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -122.5 ± 0.84 | kJ/mol | Cm | Conn, Kistiakowsky, et al., 1938 | gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -123.1 ± 0.84 kJ/mol; At 355 °K; ALS |
C3H5- + =
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | >1693.5 ± 3.8 | kJ/mol | G+TS | Froelicher, Freiser, et al., 1986 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | >1661.0 | kJ/mol | IMRB | Froelicher, Freiser, et al., 1986 | gas phase; B |
By formula: Li+ + C3H6 = (Li+ • C3H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 96. | kJ/mol | ICR | Staley and Beauchamp, 1975 | gas phase; switching reaction(Li+)H2O, from graph; Dzidic and Kebarle, 1970 extrapolated; M |
By formula: Rh+ + C3H6 = (Rh+ • C3H6)
Enthalpy of reaction
ΔrH° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
118. | CID | Chen and Armetrout, 1995 | gas phase; ΔrH>=, guided ion beam CID; M |
By formula: Fe+ + C3H6 = (Fe+ • C3H6)
Enthalpy of reaction
ΔrH° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
145. (+7.1,-0.) | CID | Armentrout and Kickel, 1994 | gas phase; guided ion beam CID; M |
(CAS Reg. No. 25012-80-0 • 4294967295) +
= CAS Reg. No. 25012-80-0
By formula: (CAS Reg. No. 25012-80-0 • 4294967295C3H6) + C3H6 = CAS Reg. No. 25012-80-0
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 45.2 ± 8.8 | kJ/mol | N/A | DePuy, Gronert, et al., 1989 | gas phase; B |
(CAS Reg. No. 59513-13-2 • 4294967295) +
= CAS Reg. No. 59513-13-2
By formula: (CAS Reg. No. 59513-13-2 • 4294967295C3H6) + C3H6 = CAS Reg. No. 59513-13-2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 61.1 ± 8.8 | kJ/mol | N/A | DePuy, Gronert, et al., 1989 | gas phase; B |
By formula: C3H6 + HCl = C3H7Cl
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -73.39 | kJ/mol | Eqk | Kabo and Andreevskii, 1963 | gas phase; At 385°K; ALS |
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -86.27 | kJ/mol | Eqk | Furuyama, Golden, et al., 1969 | gas phase; ALS |
By formula: C3H6 + H2O4S = isopropyl hydrogen sulphate
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -38. ± 0.8 | kJ/mol | Eqk | Entelis, Korovina, et al., 1960 | liquid phase; ALS |
By formula: C3H6I2 = C3H6 + I2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 47. ± 2. | kJ/mol | Eqk | Benson and Amano, 1962 | gas phase; ALS |
By formula: C3H7Br = HBr + C3H6
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 81. ± 2. | kJ/mol | Eqk | Rozhnov and Andreevskii, 1962 | gas phase; ALS |
By formula: C3H6 + C3F6O = C6H6F6O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -78.2 ± 4.2 | kJ/mol | Eqk | Moore, 1971 | gas phase; ALS |
By formula: Au+ + C3H6 = (Au+ • C3H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | >310. | kJ/mol | IMRB | Schroeder, Hrusak, et al., 1995 | RCD |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), 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 evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
L - Sharon G. Lias
Data compiled as indicated in comments:
B - John E. Bartmess
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 C3H6+ (ion structure unspecified)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
IE (evaluated) | 9.73 ± 0.01 | eV | N/A | N/A | L |
Quantity | Value | Units | Method | Reference | Comment |
Proton affinity (review) | 751.6 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
Quantity | Value | Units | Method | Reference | Comment |
Gas basicity | 722.7 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
Ionization energy determinations
Appearance energy determinations
De-protonation reactions
C3H5- + =
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 1636.4 ± 1.3 | kJ/mol | G+TS | Ellison, Davico, et al., 1996 | gas phase; calculated dSacid=24.2±1.0 eu; B |
ΔrH° | 1634. ± 4.2 | kJ/mol | D-EA | Wenthold, Polak, et al., 1996 | gas phase; B |
ΔrH° | 1635. ± 8.8 | kJ/mol | G+TS | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale; B |
ΔrH° | 1632.8 ± 2.7 | kJ/mol | G+TS | Mackay, Lien, et al., 1978 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1605.8 ± 0.42 | kJ/mol | IMRE | Ellison, Davico, et al., 1996 | gas phase; calculated dSacid=24.2±1.0 eu; B |
ΔrG° | 1606. ± 4.6 | kJ/mol | H-TS | Wenthold, Polak, et al., 1996 | gas phase; B |
ΔrG° | 1607. ± 8.4 | kJ/mol | IMRE | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale; B |
ΔrG° | 1605.0 ± 2.1 | kJ/mol | IMRE | Mackay, Lien, et al., 1978 | gas phase; B |
C3H5- + =
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 1698. ± 8.4 | kJ/mol | Bran | DePuy, Gronert, et al., 1989 | gas phase; B |
ΔrH° | >1693.5 ± 2.5 | kJ/mol | G+TS | Froelicher, Freiser, et al., 1986 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1665. ± 8.8 | kJ/mol | H-TS | DePuy, Gronert, et al., 1989 | gas phase; B |
ΔrG° | >1661.0 | kJ/mol | IMRB | Froelicher, Freiser, et al., 1986 | gas phase; B |
C3H5- + =
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | >1693.5 ± 3.8 | kJ/mol | G+TS | Froelicher, Freiser, et al., 1986 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | >1661.0 | kJ/mol | IMRB | Froelicher, Freiser, et al., 1986 | gas phase; B |
IR Spectrum
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), Gas Chromatography, 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, Gas phase ion energetics data, IR 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: 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. |
---|---|
NIST MS number | 50 |
Gas Chromatography
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics 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: 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 | Porapack Q | 100. | 292. | Ji, Majors, et al., 1999 | |
Capillary | CP Sil 5 CB | 20. | 294. | Do and Raulin, 1992 | 25. m/0.15 mm/2. μm, H2 |
Capillary | PoraPLOT Q | 160. | 300. | Do and Raulin, 1989 | 10. m/0.32 mm/10. μm, H2 |
Capillary | OV-1 | 20. | 289. | Nijs and Jacobs, 1981 | He; Column length: 150. m; Column diameter: 0.50 mm |
Capillary | Squalane | 50. | 283.3 | Schröder, 1980 | |
Packed | Squalane | 80. | 287. | Chrétien and Dubois, 1977 | |
Capillary | Squalane | 40. | 289. | Matukuma, 1969 | N2; Column length: 91.4 m; Column diameter: 0.25 mm |
Packed | Squalane | 27. | 287. | Hively and Hinton, 1968 | He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm |
Packed | Squalane | 49. | 287. | Hively and Hinton, 1968 | He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm |
Packed | Squalane | 67. | 288. | Hively and Hinton, 1968 | He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm |
Packed | Squalane | 86. | 288. | Hively and Hinton, 1968 | He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm |
Packed | Squalane | 26. | 289. | Zulaïca and Guiochon, 1966 | Column length: 10. m |
Kovats' RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Petrocol DH-100 | 283. | Haagen-Smit Laboratory, 1997 | He; Column length: 100. m; Column diameter: 0.2 mm; Program: 5C(10min) => 5C/min => 50C(48min) => 1.5C/min => 195C(91min) |
Capillary | DB-1 | 290. | Hoekman, 1993 | 60. m/0.32 mm/1.0 μm, He; Program: -40 C for 12 min; -40 - 125 C at 3 deg.min; 125-185 C at 6 deg/min; 185 - 220 C at 20 deg/min; hold 220 C for 2 min |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Chromosorb 101 | 295. | Voorhees, Hileman, et al., 1975 | 10. K/min; Tstart: 0. C; Tend: 220. C |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Packed | SE-30 | 294. | Peng, Ding, et al., 1988 | Supelcoport; Chromosorb; Column length: 3.05 m; Program: 40C(5min) => 10C/min => 200C or 250C (60min) |
Normal alkane RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Polydimethyl siloxane: CP-Sil 5 CB | 286. | Bramston-Cook, 2013 | 60. m/0.25 mm/1.0 μm, Helium, 45. C @ 1.45 min, 3.6 K/min, 210. C @ 2.72 min |
Capillary | Petrocol DH | 294. | Supelco, 2012 | 100. m/0.25 mm/0.50 μm, Helium, 20. C @ 15. min, 15. K/min, 220. C @ 30. min |
Capillary | Ultra-ALLOY-5 | 295. | Tsuge, Ohtan, et al., 2011 | 30. m/0.25 mm/0.25 μm, 40. C @ 2. min, 20. K/min, 320. C @ 13. min |
Capillary | Ultra-ALLOY-5 | 295. | Tsuge, Ohtan, et al., 2011 | 30. m/0.25 mm/0.25 μm, 40. C @ 2. min, 20. K/min, 320. C @ 13. min |
Capillary | Ultra-ALLOY-5 | 295. | Tsuge, Ohtan, et al., 2011 | 30. m/0.25 mm/0.25 μm, 40. C @ 2. min, 20. K/min, 320. C @ 13. min |
Capillary | Ultra-ALLOY-5 | 295. | Tsuge, Ohtan, et al., 2011 | 30. m/0.25 mm/0.25 μm, 40. C @ 2. min, 20. K/min, 320. C @ 13. min |
Capillary | Ultra-ALLOY-5 | 298. | Tsuge, Ohtan, et al., 2011 | 30. m/0.25 mm/0.25 μm, 40. C @ 2. min, 20. K/min, 320. C @ 13. min |
Capillary | OV-101 | 290. | Chupalov and Zenkevich, 1996 | N2, 3. K/min; Column length: 52. m; Column diameter: 0.26 mm; Tstart: 50. C; Tend: 220. C |
Normal alkane RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Methyl Silicone | 288. | Chen and Feng, 2007 | Program: not specified |
Capillary | Methyl Silicone | 290. | Blunden, Aneja, et al., 2005 | 60. m/0.32 mm/1.0 μm, Helium; Program: -50 0C (2 min) 8 0C/min -> 200 0C (7.75 min) 25 0C -> 225 0C (8 min) |
Capillary | Methyl Silicone | 290. | Zenkevich, 2000 | Program: not specified |
Capillary | SPB-1 | 283. | Flanagan, Streete, et al., 1997 | 60. m/0.53 mm/5. μm, He; Program: 40C(6min) => 5C/min => 80C => 10C/min => 200C |
Capillary | Polydimethyl siloxanes | 290. | Zenkevich, Chupalov, et al., 1996 | Program: not specified |
Capillary | Polydimethyl siloxanes | 290. | Zenkevich and Chupalov, 1996 | Program: not specified |
Capillary | SPB-1 | 283. | 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 | 310. | Strete, Ruprah, et al., 1992 | 60. m/0.53 mm/5.0 μm, Helium; Program: not specified |
Packed | Apieson L | 280. | Kojima, Fujii, et al., 1980 | Chromosorb W; Column length: 20. m; Program: not specified |
Packed | SE-30 | 290. | Robinson and Odell, 1971 | N2, Chromosorb W; Column length: 6.1 m; Program: 50C910min) => 20C/min => 90(6min) => 10C/min => 150C(hold) |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), 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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Heats of formation of C4H6 hydrocarbons,
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The entropy and heat capacity of propylene,
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SOME PHYSICAL PROPERTIES OF HYDROCARBONS CONTAINING TWO AND THREE CARBON ATOMS.,
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Reaction heats of organic fluorine compounds. III. The vapor phase heats of hydrobromination of some simple fluoroolefins,
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Ethane-ethylene and propane-propylene equilibria,
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The use of equilibrium constants to calculate thermodynamic quantities. Part II,
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Intrinsic Acid - Base Properties of Molecules. Binding Energies of Li+ to pi - and n - Donor Bases,
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Hydration of the Alkali Ions in the Gas Phase. Enthalpies and Entropies of Reactions M+(H2O)n-1 + H2O = M+(H2O)n,
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Activation of C2H6, C3H8, and c-C3H6 by Gas-Phase Rh+ and the Thermochemistry of Rh-Ligand Complexes,
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Kinetics and thermodynamic data for the hydrogen fluoride addition to vinyl fluoride,
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Alkene ionization potentials. Part I. Quantitative determination of alkyl group structural effects,
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Katrib and Rabalais, 1973
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Electronic interaction between the vinyl group and its substituents,
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Lossing, 1972
Lossing, F.P.,
Free radicals by mass spectrometry. XLV. Ionization potentials and heats of formation of C3H3, C3H5, and C4H7 radicals and ions,
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Ionization potentials of ethylene and some methyl-substituted ethylenes as determined by photoelectron spectroscopy,
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Isotope effects in the photoionization yields and the absorption cross sections for acetylene, propyne, and propene,
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Photoelectron spectra of molecules. I. Ionization potentials of some organic molecules and their interpretation,
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Cermak, V.,
Penning ionization electron spectroscopy. I. Determination of ionization potentials of polyatomic molecules,
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Notes
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- 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 Ptriple Triple point 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 Ttrs Temperature of phase transition Vc Critical volume ΔcH°gas Enthalpy of combustion of gas at standard conditions ΔfH°gas Enthalpy of formation of gas 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 ΔvapS Entropy of vaporization ρc Critical density - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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