Propene

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Gas phase thermochemistry data

Go To: Top, 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), 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
Δfgas4.879kcal/molEqkFuruyama, Golden, et al., 1969ALS
Δfgas4.879kcal/molCmLacher, Walden, et al., 1950Heat of hydrobromination; ALS
Quantity Value Units Method Reference Comment
Δcgas-491.83 ± 0.27kcal/molCmWiberg and Fenoglio, 1968Corresponding Δfgas = 4.73 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Δcgas-491.8 ± 0.1kcal/molCmRossini and Knowlton, 1937Reanalyzed by Cox and Pilcher, 1970, Original value = -491.74 ± 0.15 kcal/mol; Corresponding Δfgas = 4.71 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS

Constant pressure heat capacity of gas

Cp,gas (cal/mol*K) Temperature (K) Reference Comment
8.21050.Thermodynamics Research Center, 1997p=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
9.338100.
10.60150.
12.01200.
14.45273.15
15.37298.15
15.44300.
19.23400.
22.75500.
25.813600.
28.463700.
30.765800.
32.772900.
34.5221000.
36.0491100.
37.3801200.
38.5401300.
39.5511400.
40.4351500.
42.1941750.
43.4752000.
44.4292250.
45.1512500.
45.7072750.
46.1473000.

Constant pressure heat capacity of gas

Cp,gas (cal/mol*K) Temperature (K) Reference Comment
10.64148.2Bier K., 1974Please also see Kistiakowsky G.B., 1940, Kistiakowsky G.B., 1940, 2, Telfair D., 1942.; GT
10.86157.6
12.48213.1
12.69220.1
12.83223.7
13.97258.0
14.29270.
14.36 ± 0.031272.29
14.69280.
15.16291.1
15.25 ± 0.031298.15
15.47 ± 0.031299.33
15.47300.
16.23320.
16.22 ± 0.033323.15
16.74 ± 0.041333.86
16.98340.
17.16 ± 0.033348.15
17.72360.
17.80 ± 0.036365.15
17.93 ± 0.02367.11
18.11 ± 0.036373.15
19.08 ± 0.038378.15
18.44380.
19.16400.
19.88420.
19.98 ± 0.041423.15
20.58440.
20.90 ± 0.041448.15
21.28460.
21.79 ± 0.043473.15
21.97480.
22.65500.
22.99510.

Condensed phase thermochemistry data

Go To: Top, Gas 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), 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
liquid46.77cal/mol*KN/AChao, Hall, et al., 1983 

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
24.4298.15Chao, Hall, et al., 1983T = 14 to 340 K.
23.6300.Auerbach, Sage, et al., 1950T = 300 to 344 K. Datum at 80°C is Cp at the bubble point, 0.5615 Btu/lb*R.
22.01230.Powell and Giauque, 1939T = 14 to 225 K.
21.5210.3Huffman, Parks, et al., 1931T = 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, Henry's Law data, Gas phase ion energetics data, Ion clustering 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 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
Tboil225.6 ± 0.6KAVGN/AAverage of 9 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus88.0KN/AStreng, 1971Uncertainty assigned by TRC = 0.3 K; TRC
Tfus87.9KN/AHaselden and Snowden, 1962Uncertainty assigned by TRC = 0.4 K; TRC
Tfus88.25KN/AParks and Huffman, 1931Uncertainty assigned by TRC = 1. K; TRC
Tfus87.95KN/ACoffin and Maass, 1927Uncertainty assigned by TRC = 0.6 K; TRC
Quantity Value Units Method Reference Comment
Ttriple87.8 ± 0.8KAVGN/AAverage of 6 values; Individual data points
Quantity Value Units Method Reference Comment
Ptriple9.38atmN/AAngus, Armstrong, et al., 1980Uncertainty assigned by TRC = 0.15 atm; TRC
Quantity Value Units Method Reference Comment
Tc365.2 ± 0.8KAVGN/AAverage of 6 values; Individual data points
Quantity Value Units Method Reference Comment
Pc45.4 ± 0.3atmN/ATsonopoulos and Ambrose, 1996 
Pc45.19atmN/AOhgaki, Umezono, et al., 1990Uncertainty assigned by TRC = 0.15 atm; TRC
Pc46.036atmN/AAngus, Armstrong, et al., 1980Uncertainty assigned by TRC = 1.97 atm; TRC
Pc45.61atmN/AMarchman, Prengle, et al., 1949Uncertainty assigned by TRC = 0.1499 atm; TRC
Pc45.3460atmN/ASeibert and Burrell, 1915Uncertainty assigned by TRC = 0.3289 atm; TRC
Quantity Value Units Method Reference Comment
Vc0.1846l/molN/ATsonopoulos and Ambrose, 1996 
Vc0.192l/molN/AMarchman, Prengle, et al., 1949Uncertainty assigned by TRC = 0.005 l/mol; TRC
Quantity Value Units Method Reference Comment
ρc5.42 ± 0.03mol/lN/ATsonopoulos and Ambrose, 1996 
ρc5.549mol/lN/AOhgaki, Umezono, et al., 1990Uncertainty assigned by TRC = 0.07 mol/l; TRC
ρc5.309mol/lN/AAngus, Armstrong, et al., 1980Uncertainty assigned by TRC = 0.36 mol/l; TRC
Quantity Value Units Method Reference Comment
Δvap3.834kcal/molN/AMajer and Svoboda, 1985 

Enthalpy of vaporization

ΔvapH (kcal/mol) Temperature (K) Method Reference Comment
4.402225.5N/AMajer and Svoboda, 1985 
4.4020225.35N/APowell and Giauque, 1939DH
4.47312.AStephenson and Malanowski, 1987Based on data from 297. to 363. K.; AC
5.31146.AStephenson and Malanowski, 1987Based on data from 104. to 161. K.; AC
4.47256.AStephenson and Malanowski, 1987Based on data from 228. to 271. K.; AC
4.42285.AStephenson and Malanowski, 1987Based on data from 270. to 327. K.; AC
4.49340.AStephenson and Malanowski, 1987Based on data from 325. to 363. K.; AC
4.59227.AStephenson and Malanowski, 1987Based on data from 161. to 242. K. See also Dykyj, 1970.; AC
4.47360.N/AMichels, Wassenaar, et al., 1953Based on data from 298. to 423. K.; AC
4.68211.N/APowell and Giauque, 1939Based on data from 166. to 226. K.; AC
4.61268.N/AMaass and Wright, 1921Based on data from 236. to 283. K. See also Boublik, Fried, et al., 1984.; AC

Entropy of vaporization

ΔvapS (cal/mol*K) Temperature (K) Reference Comment
19.53225.35Powell and Giauque, 1939DH

Antoine Equation Parameters

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

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Temperature (K) A B C Reference Comment
165.81 to 225.983.96917795.819-24.884Powell and Giauque, 1939Coefficents calculated by NIST from author's data.

Enthalpy of fusion

ΔfusH (kcal/mol) Temperature (K) Reference Comment
0.717787.85Chao, Hall, et al., 1983DH
0.717587.85Powell and Giauque, 1939DH
0.701088.2Huffman, Parks, et al., 1931DH
0.70088.2Domalski and Hearing, 1996AC

Entropy of fusion

ΔfusS (cal/mol*K) Temperature (K) Reference Comment
8.16987.85Chao, Hall, et al., 1983DH
8.16987.85Powell and Giauque, 1939DH
7.9688.2Huffman, Parks, et al., 1931DH

Temperature of phase transition

Ttrs (K) Initial Phase Final Phase Reference Comment
56.0crystalineglassTakeda, Oguni, et al., 1990DH

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:


Reaction thermochemistry data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, Ion clustering 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 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- + Hydrogen cation = Propene

By formula: C3H5- + H+ = C3H6

Quantity Value Units Method Reference Comment
Δr391.10 ± 0.30kcal/molG+TSEllison, Davico, et al., 1996gas phase; calculated dSacid=24.2±1.0 eu; B
Δr390.5 ± 1.0kcal/molD-EAWenthold, Polak, et al., 1996gas phase; B
Δr390.7 ± 2.1kcal/molG+TSBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Δr390.25 ± 0.65kcal/molG+TSMackay, Lien, et al., 1978gas phase; B
Quantity Value Units Method Reference Comment
Δr383.80 ± 0.10kcal/molIMREEllison, Davico, et al., 1996gas phase; calculated dSacid=24.2±1.0 eu; B
Δr383.9 ± 1.1kcal/molH-TSWenthold, Polak, et al., 1996gas phase; B
Δr384.1 ± 2.0kcal/molIMREBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Δr383.60 ± 0.50kcal/molIMREMackay, Lien, et al., 1978gas phase; B

Hydrogen bromide + Propene = Propane, 2-bromo-

By formula: HBr + C3H6 = C3H7Br

Quantity Value Units Method Reference Comment
Δr-20.43kcal/molCmLacher, Kianpour, et al., 1957gas phase; ALS
Δr-20.050kcal/molCmLacher, Lea, et al., 1950gas phase; Heat of hydrobromination at 367°K; ALS
Δr-20.10 ± 0.14kcal/molCmLacher, Walden, et al., 1950gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -20.17 ± 0.24 kcal/mol; Heat of hydrobromination; ALS

Propene + Hydrogen = Propane

By formula: C3H6 + H2 = C3H8

Quantity Value Units Method Reference Comment
Δr-29.5 ± 1.2kcal/molChydKistiakowsky and Nickle, 1951gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -29.85 ± 0.50 kcal/mol; ALS
Δr-29.87 ± 0.10kcal/molChydKistiakowsky, Ruhoff, et al., 1935gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -30.115 ± 0.013 kcal/mol; At 355 °K; ALS

C3H5- + Hydrogen cation = Propene

By formula: C3H5- + H+ = C3H6

Quantity Value Units Method Reference Comment
Δr405.8 ± 2.0kcal/molBranDePuy, Gronert, et al., 1989gas phase; B
Δr>404.75 ± 0.60kcal/molG+TSFroelicher, Freiser, et al., 1986gas phase; B
Quantity Value Units Method Reference Comment
Δr398.0 ± 2.1kcal/molH-TSDePuy, Gronert, et al., 1989gas phase; B
Δr>397.00kcal/molIMRBFroelicher, Freiser, et al., 1986gas phase; B

Hydrogen iodide + 1-Propene, 3-iodo- = Propene + Iodine

By formula: HI + C3H5I = C3H6 + I2

Quantity Value Units Method Reference Comment
Δr-7.96 ± 0.33kcal/molEqkRodgers, Golden, et al., 1966gas phase; ALS
Δr-9.5 ± 1.0kcal/molEqkRodgers, Golden, et al., 1966gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -8.33 ± 0.23 kcal/mol; At 527 K; ALS

Propane, 2-chloro- = Propene + Hydrogen chloride

By formula: C3H7Cl = C3H6 + HCl

Quantity Value Units Method Reference Comment
Δr17.3 ± 0.2kcal/molEqkNoren and Sunner, 1970gas phase; ALS
Δr17.62 ± 0.15kcal/molEqkKabo and Andreevskii, 1963gas phase; At 415.5 K; ALS
Δr17.45 ± 0.50kcal/molEqkHowlett, 1955gas phase; ALS

Cobalt ion (1+) + Propene = (Cobalt ion (1+) • Propene)

By formula: Co+ + C3H6 = (Co+ • C3H6)

Enthalpy of reaction

ΔrH° (kcal/mol) T (K) Method Reference Comment
43.0 (+1.7,-0.) CIDArmentrout and Kickel, 1994gas phase; guided ion beam CID; M
43.1 (+1.6,-0.) CIDHaynes and Armentrout, 1994gas phase; guided ion beam CID; M

C3H9Si+ + Propene = (C3H9Si+ • Propene)

By formula: C3H9Si+ + C3H6 = (C3H9Si+ • C3H6)

Quantity Value Units Method Reference Comment
Δr30.6kcal/molPHPMSLi and Stone, 1989gas phase; condensation; M
Quantity Value Units Method Reference Comment
Δr42.5cal/mol*KPHPMSLi and Stone, 1989gas phase; condensation; M

Propene + Bromine = Propane, 1,2-dibromo-

By formula: C3H6 + Br2 = C3H6Br2

Quantity Value Units Method Reference Comment
Δr-29.27 ± 0.20kcal/molCmConn, Kistiakowsky, et al., 1938gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -29.41 ± 0.20 kcal/mol; At 355 °K; ALS

C3H5- + Hydrogen cation = Propene

By formula: C3H5- + H+ = C3H6

Quantity Value Units Method Reference Comment
Δr>404.75 ± 0.90kcal/molG+TSFroelicher, Freiser, et al., 1986gas phase; B
Quantity Value Units Method Reference Comment
Δr>397.00kcal/molIMRBFroelicher, Freiser, et al., 1986gas phase; B

Lithium ion (1+) + Propene = (Lithium ion (1+) • Propene)

By formula: Li+ + C3H6 = (Li+ • C3H6)

Quantity Value Units Method Reference Comment
Δr23.kcal/molICRStaley and Beauchamp, 1975gas phase; switching reaction(Li+)H2O, from graph; Dzidic and Kebarle, 1970 extrapolated; M

Rh+ + Propene = (Rh+ • Propene)

By formula: Rh+ + C3H6 = (Rh+ • C3H6)

Enthalpy of reaction

ΔrH° (kcal/mol) T (K) Method Reference Comment
28.1 CIDChen and Armetrout, 1995gas phase; ΔrH>=, guided ion beam CID; M

Iron ion (1+) + Propene = (Iron ion (1+) • Propene)

By formula: Fe+ + C3H6 = (Fe+ • C3H6)

Enthalpy of reaction

ΔrH° (kcal/mol) T (K) Method Reference Comment
34.7 (+1.7,-0.) CIDArmentrout and Kickel, 1994gas phase; guided ion beam CID; M

(CAS Reg. No. 25012-80-0 • 4294967295Propene) + Propene = 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
Δr10.8 ± 2.1kcal/molN/ADePuy, Gronert, et al., 1989gas phase; B

(CAS Reg. No. 59513-13-2 • 4294967295Propene) + Propene = 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
Δr14.6 ± 2.1kcal/molN/ADePuy, Gronert, et al., 1989gas phase; B

Propene + Hydrogen chloride = Propane, 2-chloro-

By formula: C3H6 + HCl = C3H7Cl

Quantity Value Units Method Reference Comment
Δr-17.54kcal/molEqkKabo and Andreevskii, 1963gas phase; At 385°K; ALS

Hydrogen iodide + Propene = Propane, 2-iodo-

By formula: HI + C3H6 = C3H7I

Quantity Value Units Method Reference Comment
Δr-20.62kcal/molEqkFuruyama, Golden, et al., 1969gas phase; ALS

Propene + Sulfuric Acid = isopropyl hydrogen sulphate

By formula: C3H6 + H2O4S = isopropyl hydrogen sulphate

Quantity Value Units Method Reference Comment
Δr-9.2 ± 0.2kcal/molEqkEntelis, Korovina, et al., 1960liquid phase; ALS

1,2-Diiodopropane = Propene + Iodine

By formula: C3H6I2 = C3H6 + I2

Quantity Value Units Method Reference Comment
Δr11.2 ± 0.4kcal/molEqkBenson and Amano, 1962gas phase; ALS

Propane, 2-bromo- = Hydrogen bromide + Propene

By formula: C3H7Br = HBr + C3H6

Quantity Value Units Method Reference Comment
Δr19.3 ± 0.5kcal/molEqkRozhnov and Andreevskii, 1962gas phase; ALS

Propene + 2-Propanone, 1,1,1,3,3,3-hexafluoro- = 4-Penten-2-ol, 1,1,1-trifluoro-2-(trifluoromethyl)-

By formula: C3H6 + C3F6O = C6H6F6O

Quantity Value Units Method Reference Comment
Δr-18.7 ± 1.0kcal/molEqkMoore, 1971gas phase; ALS

Gold ion (1+) + Propene = (Gold ion (1+) • Propene)

By formula: Au+ + C3H6 = (Au+ • C3H6)

Quantity Value Units Method Reference Comment
Δr>75.kcal/molIMRBSchroeder, Hrusak, et al., 1995RCD

Henry's Law data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering 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: Rolf Sander

Henry's Law constant (water solution)

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

H (mol/(kg*bar)) d(ln(kH))/d(1/T) (K) Method Reference Comment
0.0048 QN/A missing citation give several references for the Henry's law constants but don't assign them to specific species.
0.0048 LN/A 
0.00743400.LN/A 
0.0048 VN/A 

Gas phase ion energetics data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Ion clustering 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 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 ± 0.01eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)179.6kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity172.7kcal/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
9.73PITraeger, 1984LBLHLM
9.69 ± 0.09EISelim, 1980LLK
9.73 ± 0.02PIWood and Taylor, 1979LLK
9.7 ± 0.1PEBieri, Burger, et al., 1977LLK
9.73 ± 0.01PIKrassig, Reinke, et al., 1974LLK
9.744 ± 0.003PEMasclet, Grosjean, et al., 1973LLK
9.72PEKatrib and Rabalais, 1973LLK
9.72EILossing, 1972LLK
9.74PEFrost and Sandhu, 1971LLK
9.74 ± 0.01PIPerson and Nicole, 1970RDSH
9.69PEDewar and Worley, 1969RDSH
9.76CICermak, 1968RDSH
9.727 ± 0.010PINicholson, 1965RDSH
9.74SSamson, Marmo, et al., 1962RDSH
9.73 ± 0.02PISteiner, Giese, et al., 1961RDSH
9.73PIBralsford, Harris, et al., 1960RDSH
9.73 ± 0.01PIWatanabe, 1957RDSH
9.91 ± 0.01PEKrause, Taylor, et al., 1978Vertical value; LLK
10.2PEKobayashi, 1978Vertical value; LLK
10.03PEKimura, Katsumata, et al., 1975Vertical value; LLK
10.2PEWhite, Carlson, et al., 1974Vertical value; LLK
9.70PEHentrich, Gunkel, et al., 1974Vertical value; LLK
9.9PEWeidner and Schweig, 1972Vertical value; LLK
9.86PEMollere, Bock, et al., 1972Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C+24.5 ± 0.5?EIPeers and Vigny, 1968RDSH
CH+22.5 ± 0.5?EIPeers and Vigny, 1968RDSH
CH2+17.0 ± 0.5?EIPeers and Vigny, 1968RDSH
CH3+14.9C2H3EIHaney and Franklin, 1968RDSH
CH4+14.7 ± 0.5?EIPeers and Vigny, 1968RDSH
C2+28. ± 1.?EIPeers and Vigny, 1968RDSH
C2H+21. ± 1.?EIPeers and Vigny, 1968RDSH
C2H2+12.92 ± 0.05CH4PIKrassig, Reinke, et al., 1974LLK
C2H2+13.6 ± 0.5CH4EIPeers and Vigny, 1968RDSH
C2H2+14.1CH4EIHaney and Franklin, 1968RDSH
C2H3+13.78 ± 0.03CH3EISelim, 1980LLK
C2H3+13.20 ± 0.04CH3PIKrassig, Reinke, et al., 1974LLK
C2H3+13.7 ± 0.5CH3EIPeers and Vigny, 1968RDSH
C2H4+12.4 ± 0.5?EIPeers and Vigny, 1968RDSH
C2H5+12.6 ± 0.5?EIPeers and Vigny, 1968RDSH
C3+27. ± 1.?EIPeers and Vigny, 1968RDSH
C3H+20.5 ± 0.52H2+HEIPeers and Vigny, 1968RDSH
C3H+20.2 ± 0.52H2+HEIHarrison and Tait, 1962RDSH
C3H2+47. ± 1.?EIPeers and Vigny, 1968RDSH
C3H2+17. ± 1.2H2EIPeers and Vigny, 1968RDSH
C3H3+14.21 ± 0.09H2+HEISelim, 1980LLK
C3H3+13.19 ± 0.05H2+HPIKrassig, Reinke, et al., 1974LLK
C3H3+14.3 ± 0.5H2+HEIPeers and Vigny, 1968RDSH
C3H3+14.21H2+HEIOmura, 1962RDSH
C3H4+11.91 ± 0.03H2PIKrassig, Reinke, et al., 1974LLK
C3H4+12.3 ± 0.5H2EIPeers and Vigny, 1968RDSH
C3H4+12.52H2EIOmura, 1961RDSH
C3H5+11.86HPITraeger, 1984LBLHLM
C3H5+11.90 ± 0.05HEISelim, 1980LLK
C3H5+11.78HPIButtrill, Williamson, et al., 1975LLK
C3H5+11.88 ± 0.03HPIKrassig, Reinke, et al., 1974LLK
C3H5+11.88HEILossing, 1971LLK
C3H22+33.3 ± 0.5?EIPeers and Vigny, 1968RDSH
C3H52+31.1 ± 0.5HEIPeers and Vigny, 1968RDSH
H+20. ± 1.?EIPeers and Vigny, 1968RDSH
H2+16. ± 1.?EIPeers and Vigny, 1968RDSH

De-protonation reactions

C3H5- + Hydrogen cation = Propene

By formula: C3H5- + H+ = C3H6

Quantity Value Units Method Reference Comment
Δr391.10 ± 0.30kcal/molG+TSEllison, Davico, et al., 1996gas phase; calculated dSacid=24.2±1.0 eu; B
Δr390.5 ± 1.0kcal/molD-EAWenthold, Polak, et al., 1996gas phase; B
Δr390.7 ± 2.1kcal/molG+TSBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Δr390.25 ± 0.65kcal/molG+TSMackay, Lien, et al., 1978gas phase; B
Quantity Value Units Method Reference Comment
Δr383.80 ± 0.10kcal/molIMREEllison, Davico, et al., 1996gas phase; calculated dSacid=24.2±1.0 eu; B
Δr383.9 ± 1.1kcal/molH-TSWenthold, Polak, et al., 1996gas phase; B
Δr384.1 ± 2.0kcal/molIMREBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Δr383.60 ± 0.50kcal/molIMREMackay, Lien, et al., 1978gas phase; B

C3H5- + Hydrogen cation = Propene

By formula: C3H5- + H+ = C3H6

Quantity Value Units Method Reference Comment
Δr405.8 ± 2.0kcal/molBranDePuy, Gronert, et al., 1989gas phase; B
Δr>404.75 ± 0.60kcal/molG+TSFroelicher, Freiser, et al., 1986gas phase; B
Quantity Value Units Method Reference Comment
Δr398.0 ± 2.1kcal/molH-TSDePuy, Gronert, et al., 1989gas phase; B
Δr>397.00kcal/molIMRBFroelicher, Freiser, et al., 1986gas phase; B

C3H5- + Hydrogen cation = Propene

By formula: C3H5- + H+ = C3H6

Quantity Value Units Method Reference Comment
Δr>404.75 ± 0.90kcal/molG+TSFroelicher, Freiser, et al., 1986gas phase; B
Quantity Value Units Method Reference Comment
Δr>397.00kcal/molIMRBFroelicher, Freiser, et al., 1986gas phase; B

Ion clustering data

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

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

Gold ion (1+) + Propene = (Gold ion (1+) • Propene)

By formula: Au+ + C3H6 = (Au+ • C3H6)

Quantity Value Units Method Reference Comment
Δr>75.kcal/molIMRBSchroeder, Hrusak, et al., 1995RCD

C3H9Si+ + Propene = (C3H9Si+ • Propene)

By formula: C3H9Si+ + C3H6 = (C3H9Si+ • C3H6)

Quantity Value Units Method Reference Comment
Δr30.6kcal/molPHPMSLi and Stone, 1989gas phase; condensation; M
Quantity Value Units Method Reference Comment
Δr42.5cal/mol*KPHPMSLi and Stone, 1989gas phase; condensation; M

Cobalt ion (1+) + Propene = (Cobalt ion (1+) • Propene)

By formula: Co+ + C3H6 = (Co+ • C3H6)

Enthalpy of reaction

ΔrH° (kcal/mol) T (K) Method Reference Comment
43.0 (+1.7,-0.) CIDArmentrout and Kickel, 1994gas phase; guided ion beam CID; M
43.1 (+1.6,-0.) CIDHaynes and Armentrout, 1994gas phase; guided ion beam CID; M

Iron ion (1+) + Propene = (Iron ion (1+) • Propene)

By formula: Fe+ + C3H6 = (Fe+ • C3H6)

Enthalpy of reaction

ΔrH° (kcal/mol) T (K) Method Reference Comment
34.7 (+1.7,-0.) CIDArmentrout and Kickel, 1994gas phase; guided ion beam CID; M

Lithium ion (1+) + Propene = (Lithium ion (1+) • Propene)

By formula: Li+ + C3H6 = (Li+ • C3H6)

Quantity Value Units Method Reference Comment
Δr23.kcal/molICRStaley and Beauchamp, 1975gas phase; switching reaction(Li+)H2O, from graph; Dzidic and Kebarle, 1970 extrapolated; M

Rh+ + Propene = (Rh+ • Propene)

By formula: Rh+ + C3H6 = (Rh+ • C3H6)

Enthalpy of reaction

ΔrH° (kcal/mol) T (K) Method Reference Comment
28.1 CIDChen and Armetrout, 1995gas phase; ΔrH>=, guided ion beam CID; M

IR Spectrum

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), References, Notes

Data compiled by: Coblentz Society, Inc.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director


Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, 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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NIST MS number 50

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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), 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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Weidner, U.; Schweig, A., Theory and application of photoelectron spectroscopy. V. The nature of bonding in vinyl- and allylsilanes: the effects of σ-π (hyperconjugation) pπ-dπ conjugation in these compounds, J. Organomet. Chem., 1972, 39, 261. [all data]

Mollere, Bock, et al., 1972
Mollere, P.; Bock, H.; Becker, G.; Fritz, G., Photoelectron spectra and molecular properties. XV. The effects of α- and β-silyl substituents on π-systems, J. Organomet. Chem., 1972, 46, 89. [all data]

Peers and Vigny, 1968
Peers, A.M.; Vigny, P., Reactions molecule-ion dans le propylene, J. Chim. Phys., 1968, 65, 805. [all data]

Haney and Franklin, 1968
Haney, M.A.; Franklin, J.L., Correlation of excess energies of electron-impact dissociations with the translational energies of the products, J.Chem. Phys., 1968, 48, 4093. [all data]

Harrison and Tait, 1962
Harrison, A.G.; Tait, J.M.S., Concurrent ion-molecule reactions leading to the same product ion, Can. J. Chem., 1962, 40, 1986. [all data]

Omura, 1962
Omura, I., Study on unimolecular decomposition of excited olefin ions, Bull. Chem. Soc. Japan, 1962, 35, 1845. [all data]

Omura, 1961
Omura, I., Mass spectra at low ionizing voltage and bond dissociation energies of molecular ions from hydrocarbons, Bull. Chem. Soc. Japan, 1961, 34, 1227. [all data]

Buttrill, Williamson, et al., 1975
Buttrill, S.E., Jr.; Williamson, A.D.; LeBreton, P., Photoionization measurement of the heat of formation of allyl cations, J. Chem. Phys., 1975, 62, 1586. [all data]

Lossing, 1971
Lossing, F.P., Free radicals by mass spectrometry. XLIII. Ionization potentials and ionic heats of formation for vinyl, allyl, and benzyl radicals, Can. J. Chem., 1971, 49, 357. [all data]


Notes

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