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Propyne

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Gas phase thermochemistry data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow

Quantity Value Units Method Reference Comment
Deltafgas185.4 ± 0.88kJ/molCcbWagman, Kilpatrick, et al., 1945Unpublished work of E. J. Prosen; ALS

Constant pressure heat capacity of gas

Cp,gas (J/mol*K) Temperature (K) Reference Comment
33.3750.Thermodynamics Research Center, 1997p=1 bar. Recommended values are in good agreement with other statistically calculated values [ Wagman D.D., 1945, Daykin P.N., 1962].; GT
36.69100.
42.44150.
48.56200.
57.65273.15
60.73298.15
60.95300.
72.54400.
82.61500.
91.23600.
98.69700.
105.22800.
110.96900.
116.011000.
120.431100.
124.311200.
127.701300.
130.671400.
133.281500.

Constant pressure heat capacity of gas

Cp,gas (J/mol*K) Temperature (K) Reference Comment
57.57272.28Kistiakowsky G.B., 1940Other experimental values of heat capacity [ Kistiakowsky G.B., 1940, 2] were measured with large uncertainties.; GT
61.00299.59
65.10332.83
69.12369.21

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, Kenneth Kroenlein director
AC - William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Tboil250.0 ± 0.5KAVGN/AAverage of 18 out of 19 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus170.2 ± 0.6KAVGN/AAverage of 6 values; Individual data points
Quantity Value Units Method Reference Comment
Ttriple168.5KN/AMaass and Wright, 1921Uncertainty assigned by TRC = 0.3 K; TRC
Quantity Value Units Method Reference Comment
Tc402.4 ± 0.2KN/ATsonopoulos and Ambrose, 1996 
Tc402.38KN/AVohra, Kang, et al., 1962Uncertainty assigned by TRC = 0.05 K; TRC
Tc401.1KN/AMaass and Wright, 1921Uncertainty assigned by TRC = 0.5 K; TRC
Quantity Value Units Method Reference Comment
Pc56.3 ± 0.2barN/ATsonopoulos and Ambrose, 1996 
Pc56.2759barN/AVohra, Kang, et al., 1962Uncertainty assigned by TRC = 0.0506 bar; TRC
Quantity Value Units Method Reference Comment
Vc0.1635l/molN/ATsonopoulos and Ambrose, 1996 
Quantity Value Units Method Reference Comment
rhoc6.12 ± 0.02mol/lN/ATsonopoulos and Ambrose, 1996 
rhoc6.113mol/lN/AVohra, Kang, et al., 1962Uncertainty assigned by TRC = 0.01 mol/l; TRC

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
23.0242.AStephenson and Malanowski, 1987Based on data from 183. - 257. K.; AC
20.8272.AStephenson and Malanowski, 1987Based on data from 257. - 402. K.; AC
21.2318.AStephenson and Malanowski, 1987Based on data from 303. - 361. K.; AC
21.9374.AStephenson and Malanowski, 1987Based on data from 359. - 402. K.; AC
23.2264.AStephenson and Malanowski, 1987Based on data from 249. - 306. K.; AC
22.1275.N/AReid, 1972AC
23.9240.N/AVan Hook, 1967Based on data from 162. - 255. K.; AC
21.6338.N/AVohra, Kang, et al., 1962Based on data from 323. - 400. K.; AC
23.4235.N/ABooth, Burchfield, et al., 1933Based on data from 194. - 250. K. See also Boublik, Fried, et al., 1984.; AC
21.4230.N/AMaass and Wright, 1921Based on data from 200. - 260. K.; AC

Antoine Equation Parameters

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

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Temperature (K) A B C Reference Comment
161.5 - 254.274.952191226.123-1.926van Hook, 1967Coefficents calculated by NIST from author's data.
249.9 - 398.4.03069818.384-46.457Stull, 1947Coefficents calculated by NIST from author's data.

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

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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:
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

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

C3H3- + Hydrogen cation = Propyne

By formula: C3H3- + H+ = C3H4

Quantity Value Units Method Reference Comment
Deltar1591. ± 8.8kJ/molG+TSGal, Decouzon, et al., 2001gas phase; B
Deltar1597. ± 9.6kJ/molD-EARobinson, Polak, et al., 1995gas phase; B
Deltar1595. ± 8.8kJ/molG+TSRobinson, Polak, et al., 1995gas phase; Relative to MeOH at 375.0. isomerization accounted for in kinetic scheme; B
Deltar1594. ± 8.8kJ/molG+TSBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Quantity Value Units Method Reference Comment
Deltar1559. ± 8.4kJ/molIMREGal, Decouzon, et al., 2001gas phase; B
Deltar1562. ± 8.4kJ/molIMRERobinson, Polak, et al., 1995gas phase; Relative to MeOH at 375.0. isomerization accounted for in kinetic scheme; B
Deltar1562. ± 8.4kJ/molIMREBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B

2Hydrogen + Propyne = Propane

By formula: 2H2 + C3H4 = C3H8

Quantity Value Units Method Reference Comment
Deltar-289.6 ± 0.63kJ/molChydConn, Kistiakowsky, et al., 1939gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -288.8 ± 0.59 kJ/mol; At 355 K; ALS

Lithium ion (1+) + Propyne = (Lithium ion (1+) bullet Propyne)

By formula: Li+ + C3H4 = (Li+ bullet C3H4)

Quantity Value Units Method Reference Comment
Deltar119.kJ/molICRStaley and Beauchamp, 1975gas phase; switching reaction(Li+)H2O, from graph; Dzidic and Kebarle, 1970 extrapolated; M

Allene = Propyne

By formula: C3H4 = C3H4

Quantity Value Units Method Reference Comment
Deltar-3.8 ± 2.1kJ/molCmCordes and Gunzler, 1959gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -3.4 kJ/mol; ALS

Cobalt ion (1+) + Propyne = (Cobalt ion (1+) bullet Propyne)

By formula: Co+ + C3H4 = (Co+ bullet C3H4)

Enthalpy of reaction

DeltarH° (kJ/mol) T (K) Method Reference Comment
79.1 (+8.8,-0.) CIDHaynes and Armentrout, 1994gas phase; «DELTA»rH>=, guided ion beam CID; M

(CAS Reg. No. 65887-19-6 bullet 4294967295Propyne) + Propyne = CAS Reg. No. 65887-19-6

By formula: (CAS Reg. No. 65887-19-6 bullet 4294967295C3H4) + C3H4 = CAS Reg. No. 65887-19-6

Quantity Value Units Method Reference Comment
Deltar141. ± 8.8kJ/molN/ADePuy, Gronert, et al., 1989gas phase; B

Henry's Law data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: Rolf Sander

Henry's Law constant (water solution)

kH(T) = 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
0.093 QN/A missing citation give several references for the Henry's law constants but don't assign them to specific species.
0.091 LN/A 
0.092 VN/A 

Gas phase ion energetics data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
L - Sharon G. Lias

Data compiled as indicated in comments:
B - John E. Bartmess
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 C3H4+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
IE (evaluated)10.36 ± 0.01eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)748.kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity723.0kJ/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
10.37PEKimura, Katsumata, et al., 1981LLK
10.37 ± 0.01PIParr, Jason, et al., 1979LLK
10.38 ± 0.01TEParr, Jason, et al., 1979LLK
10.37 ± 0.02PEBieri, Burger, et al., 1977LLK
10.364 ± 0.005PECarlier, Dubois, et al., 1975LLK
10.37PEBrogli, Heilbronner, et al., 1973LLK
10.36EILossing, 1972LLK
10.365 ± 0.015PIPerson and Nicole, 1970RDSH
10.37PEFrost, Herring, et al., 1970RDSH
10.349 ± 0.015PIOmura, Kaneko, et al., 1969RDSH
10.36 ± 0.02PIMatthews and Warneck, 1969RDSH
10.38 ± 0.02PIParr and Elder, 1968RDSH
10.37 ± 0.01PEBaker and Turner, 1968RDSH
10.5 ± 0.1EIGil'burd, Syrvatka, et al., 1967RDSH
10.36SWatanabe and Namioka, 1956RDSH
10.36 ± 0.01PIWatanabe and Namioka, 1956RDSH
10.37PEKimura, Katsumata, et al., 1981Vertical value; LLK
10.54PEBieri and Asbrink, 1980Vertical value; LLK
10.36PEAndreocci, Bitchev, et al., 1979Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CH3+16.0C2HEISenSharma and Franklin, 1973LLK
CH3+14.6 ± 0.1C2HEIGil'burd, Syrvatka, et al., 1967RDSH
CH3+15.4 ± 0.5?EICoats and Anderson, 1957RDSH
C2H+17.2 ± 0.5CH3EICoats and Anderson, 1957RDSH
C2H2+15.2 ± 0.1CH2EIGil'burd, Syrvatka, et al., 1967RDSH
C3+26. ± 1.?EICoats and Anderson, 1957RDSH
C3H+17.12 ± 0.06H+H2PIParr, Jason, et al., 1979LLK
C3H+16.6 ± 0.02H+H2TEParr, Jason, et al., 1979LLK
C3H+14.0 ± 0.1H2+HEIGil'burd, Syrvatka, et al., 1967RDSH
C3H+17.5 ± 0.5H2+HEIHarrison and Tait, 1962RDSH
C3H+15.4 ± 0.3H2+HEICoats and Anderson, 1957RDSH
C3H2+13.68 ± 0.04H2PIParr, Jason, et al., 1979LLK
C3H2+13.0 ± 0.1H2TEParr, Jason, et al., 1979LLK
C3H2+13.8 ± 0.1H2EIGil'burd, Syrvatka, et al., 1967RDSH
C3H2+14.0 ± 0.1H2EICoats and Anderson, 1957RDSH
C3H3+11.2 ± 0.1HTEParr, Jason, et al., 1979LLK
C3H3+11.58 ± 0.04HPIParr, Jason, et al., 1979LLK
C3H3+11.60HEILossing, 1972LLK
C3H3+11.56 ± 0.03HPIMatthews and Warneck, 1969RDSH
C3H3+11.55 ± 0.02HPIParr and Elder, 1968RDSH
C3H3+11.9 ± 0.1HEIGil'burd, Syrvatka, et al., 1967RDSH

De-protonation reactions

C3H3- + Hydrogen cation = Propyne

By formula: C3H3- + H+ = C3H4

Quantity Value Units Method Reference Comment
Deltar1591. ± 8.8kJ/molG+TSGal, Decouzon, et al., 2001gas phase; B
Deltar1597. ± 9.6kJ/molD-EARobinson, Polak, et al., 1995gas phase; B
Deltar1595. ± 8.8kJ/molG+TSRobinson, Polak, et al., 1995gas phase; Relative to MeOH at 375.0. isomerization accounted for in kinetic scheme; B
Deltar1594. ± 8.8kJ/molG+TSBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Quantity Value Units Method Reference Comment
Deltar1559. ± 8.4kJ/molIMREGal, Decouzon, et al., 2001gas phase; B
Deltar1562. ± 8.4kJ/molIMRERobinson, Polak, et al., 1995gas phase; Relative to MeOH at 375.0. isomerization accounted for in kinetic scheme; B
Deltar1562. ± 8.4kJ/molIMREBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B

Ion clustering data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: 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

Cobalt ion (1+) + Propyne = (Cobalt ion (1+) bullet Propyne)

By formula: Co+ + C3H4 = (Co+ bullet C3H4)

Enthalpy of reaction

DeltarH° (kJ/mol) T (K) Method Reference Comment
79.1 (+8.8,-0.) CIDHaynes and Armentrout, 1994gas phase; «DELTA»rH>=, guided ion beam CID

Lithium ion (1+) + Propyne = (Lithium ion (1+) bullet Propyne)

By formula: Li+ + C3H4 = (Li+ bullet C3H4)

Quantity Value Units Method Reference Comment
Deltar119.kJ/molICRStaley and Beauchamp, 1975gas phase; switching reaction(Li+)H2O, from graph; Dzidic and Kebarle, 1970 extrapolated

IR Spectrum

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: Coblentz Society, Inc.

Gas Phase Spectrum

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IR spectrum
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Notice: Except where noted, spectra from this collection were measured on dispersive instruments, often in carefully selected solvents, and hence may differ in detail from measurements on FTIR instruments or in other chemical environments. More information on the manner in which spectra in this collection were collected can be found here.

Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.

Additional Data

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Owner Copyright (C) 1987 by the Coblentz Society
Collection (C) 2018 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin DOW CHEMICAL COMPANY
Source reference COBLENTZ NO. 8880
Date 1964
Name(s) 1-propyne
State GAS (50 mmHg, N2 ADDED, TOTAL PRESSURE 600 mmHg)
Instrument DOW KBr FOREPRISM-GRATING
Instrument parameters GRATING CHANGED AT 5.0, 7.5, 15.0 MICRON
Path length 5 CM
SPECTRAL CONTAMINATION DUE TO ACETYLENE AT 732 CM-1
ROTATIONAL FEATURES BETWEEN 3090-2971 CM-1 ARE DELETED
Resolution 2
Sampling procedure TRANSMISSION
Data processing DIGITIZED BY COBLENTZ SOCIETY (BATCH II) FROM HARD COPY

This IR spectrum is from the Coblentz Society's evaluated infrared reference spectra collection.


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.
NIST MS number 18849

All mass spectra in this site (plus many more) are available from the NIST/EPA/NIH Mass Spectral Library. Please see the following for information about the library and its accompanying search program.


Vibrational and/or electronic energy levels

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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: Takehiko Shimanouchi

Symmetry:   C3nu     Symmetry Number sigma = 3


 Sym.   No   Approximate   Selected Freq.  Infrared   Raman   Comments 
 Species   type of mode   Value   Rating   Value  Phase  Value  Phase

a1 1 CH str 3334  C 3334 gas 3305 M liq.
a1 2 CH3 s-str 2918  E 2941 M gas 2941 VS p liq. FR(«nu»2+2«nu»7)
a1 2 CH3 s-str 2918  E 2881 M gas 2941 VS p liq. FR(«nu»2+2«nu»7)
a1 3 C«equiv»C str 2142  A 2142.2 M gas 2142 VS p liq.
a1 4 CH3 s-deform 1382  D 1382 S dp liq.
a1 5 C-C str 931  C 930.7 W gas 930 S p gas
e 6 CH3 d-str 3008  A 3008.3 M gas 2971 M liq.
e 7 CH3 d-deform 1452  B 1452 M gas 1448 M liq.
e 8 CH3 rock 1053  A 1052.5 W gas 1035 VW liq.
e 9 CH bend 633  C 633 S gas 643 S dp liq.
e 10 CCC bend 328  C 328 W gas 336 VS dp liq.

Source: Shimanouchi, 1972

Notes

VSVery strong
SStrong
MMedium
WWeak
VWVery weak
pPolarized
dpDepolarized
FRFermi resonance with an overtone or a combination tone indicated in the parentheses.
A0~1 cm-1 uncertainty
B1~3 cm-1 uncertainty
C3~6 cm-1 uncertainty
D6~15 cm-1 uncertainty
E15~30 cm-1 uncertainty

Gas Chromatography

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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

Kovats' RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryBPX-530.339.Aflalaye, Sternberg, et al., 199512. m/0.15 mm/0.25 «mu»m, H2
CapillaryCP Sil 5 CB20.323.6Do and Raulin, 199225. m/0.15 mm/2. «mu»m, H2
CapillaryPoraPLOT Q100.311.Do and Raulin, 198910. m/0.32 mm/10. «mu»m, H2
CapillaryPoraPLOT Q160.316.Do and Raulin, 198910. m/0.32 mm/10. «mu»m, H2
PackedSqualane27.297.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane86.299.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane26.340.Zulaïca and Guiochon, 1966Column length: 10. m

Kovats' RI, non-polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryDB-1328.Hoekman, 199360. m/0.32 mm/1.0 «mu»m, 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

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryPolydimethyl siloxane: CP-Sil 5 CB334.Bramston-Cook, 201360. m/0.25 mm/1.0 «mu»m, Helium, 45. C @ 1.45 min, 3.6 K/min, 210. C @ 2.72 min
CapillaryPetrocol DH339.Supelco, 2012100. m/0.25 mm/0.50 «mu»m, Helium, 20. C @ 15. min, 15. K/min, 220. C @ 30. min
CapillaryOV-101330.Zenkevich, 200525. m/0.20 mm/0.10 «mu»m, N2/He, 6. K/min; Tstart: 50. C; Tend: 250. C

Normal alkane RI, non-polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryMethyl Silicone299.Chen and Feng, 2007Program: not specified

References

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), Vibrational and/or electronic energy levels, Gas Chromatography, Site Links, NIST Free Links, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Wagman, Kilpatrick, et al., 1945
Wagman, D.D.; Kilpatrick, J.E.; Pitzer, K.S.; Rossini, F.D., Heats, equilibrium constants, and free energies of formation of the acetylene hydrocarbons through the pentynes, to 1,500° K, J. Res. NBS, 1945, 35, 467-496. [all data]

Thermodynamics Research Center, 1997
Thermodynamics Research Center, Selected Values of Properties of Chemical Compounds., Thermodynamics Research Center, Texas A&M University, College Station, Texas, 1997. [all data]

Wagman D.D., 1945
Wagman D.D., Heats, equilibrium constants, and free energies of formation of the acetylene hydrocarbons through the pentynes to 1500 K, J. Res. Nat. Bur. Stand., 1945, 35, 467-496. [all data]

Daykin P.N., 1962
Daykin P.N., Potential energy constants, rotational distortion constants, and thermodynamic properties of methylacetylenes, J. Chem. Phys., 1962, 37, 1087-1094. [all data]

Kistiakowsky G.B., 1940
Kistiakowsky G.B., Gaseous heat capacities. II, J. Chem. Phys., 1940, 8, 610-618. [all data]

Kistiakowsky G.B., 1940, 2
Kistiakowsky G.B., The low temperature gaseous heat capacities of certain C3 hydrocarbons, J. Chem. Phys., 1940, 8, 970-977. [all data]

Maass and Wright, 1921
Maass, O.; Wright, C.H., SOME PHYSICAL PROPERTIES OF HYDROCARBONS CONTAINING TWO AND THREE CARBON ATOMS., J. Am. Chem. Soc., 1921, 43, 5, 1098-1111, https://doi.org/10.1021/ja01438a013 . [all data]

Tsonopoulos and Ambrose, 1996
Tsonopoulos, C.; Ambrose, D., Vapor-Liquid Critical Properties of Elements and Compounds. 6. Unsaturated Aliphatic Hydrocarbons, J. Chem. Eng. Data, 1996, 41, 645-656. [all data]

Vohra, Kang, et al., 1962
Vohra, S.P.; Kang, T.L.; Kobe, K.A.; McKetta, J.J., P-V-T Properties of Propyne., J. Chem. Eng. Data, 1962, 7, 1, 150-155, https://doi.org/10.1021/je60012a044 . [all data]

Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw, Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2 . [all data]

Reid, 1972
Reid, Robert C., Handbook on vapor pressure and heats of vaporization of hydrocarbons and related compounds, R. C. Wilhort and B. J. Zwolinski, Texas A Research Foundation. College Station, Texas(1971). 329 pages.$10.00, AIChE J., 1972, 18, 6, 1278-1278, https://doi.org/10.1002/aic.690180637 . [all data]

Van Hook, 1967
Van Hook, W. Alexander, Vapor Pressures of the Methylacetylenes, H3CCCH, H3CCCD, D3CCCH, and D3CCCD, J. Chem. Phys., 1967, 46, 5, 1907, https://doi.org/10.1063/1.1840952 . [all data]

Booth, Burchfield, et al., 1933
Booth, Harold Simmons; Burchfield, Paul E.; Bixby, Eva May; McKelvey, J.B., Fluorochloroethylenes, J. Am. Chem. Soc., 1933, 55, 6, 2231-2235, https://doi.org/10.1021/ja01333a005 . [all data]

Boublik, Fried, et al., 1984
Boublik, T.; Fried, V.; Hala, E., The Vapour Pressures of Pure Substances: Selected Values of the Temperature Dependence of the Vapour Pressures of Some Pure Substances in the Normal and Low Pressure Region, 2nd ed., Elsevier, New York, 1984, 972. [all data]

van Hook, 1967
van Hook, W.A., Vapor Pressures of the Methylacetylenes, H3CCCH, H3CCCD, D3CCCH, and D3CCCD, J. Chem. Phys., 1967, 46, 5, 1907-1918, https://doi.org/10.1063/1.1840952 . [all data]

Stull, 1947
Stull, Daniel R., Vapor Pressure of Pure Substances. Organic and Inorganic Compounds, Ind. Eng. Chem., 1947, 39, 4, 517-540, https://doi.org/10.1021/ie50448a022 . [all data]

Gal, Decouzon, et al., 2001
Gal, J.F.; Decouzon, M.; Maria, P.C.; Gonzalez, A.I.; Mo, O.; Yanez, M.; El Chaouch, S.; Guillemin, J.C., Acidity trends in alpha,beta-unsaturated alkanes, silanes, germanes, and stannanes, J. Am. Chem. Soc., 2001, 123, 26, 6353-6359, https://doi.org/10.1021/ja004079j . [all data]

Robinson, Polak, et al., 1995
Robinson, M.S.; Polak, M.L.; Bierbaum, V.M.; DePuy, C.H.; Lineberger, W.C., Experimental Studies of Allene, Methylacetylene, and the Propargyl Radical: Bond Dissociation Energies, Gas-Phase Acidities, and Ion-Molecule Chemistry, J. Am. Chem. Soc., 1995, 117, 25, 6766, https://doi.org/10.1021/ja00130a017 . [all data]

Bartmess, Scott, et al., 1979
Bartmess, J.E.; Scott, J.A.; McIver, R.T., Jr., The gas phase acidity scale from methanol to phenol, J. Am. Chem. Soc., 1979, 101, 6047. [all data]

Conn, Kistiakowsky, et al., 1939
Conn, J.B.; Kistiakowsky, G.B.; Smith, E.A., Heats of organic reactions. VIII. Some further hydrogenations, including those of some acetylenes, J. Am. Chem. Soc., 1939, 61, 1868-1876. [all data]

Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G., Thermochemistry of Organic and Organometallic Compounds, Academic Press, New York, 1970, 1-636. [all data]

Staley and Beauchamp, 1975
Staley, R.H.; Beauchamp, J.L., Intrinsic Acid - Base Properties of Molecules. Binding Energies of Li+ to pi - and n - Donor Bases, J. Am. Chem. Soc., 1975, 97, 20, 5920, https://doi.org/10.1021/ja00853a050 . [all data]

Dzidic and Kebarle, 1970
Dzidic, I.; Kebarle, P., Hydration of the Alkali Ions in the Gas Phase. Enthalpies and Entropies of Reactions M+(H2O)n-1 + H2O = M+(H2O)n, J. Phys. Chem., 1970, 74, 7, 1466, https://doi.org/10.1021/j100702a013 . [all data]

Cordes and Gunzler, 1959
Cordes, J.F.; Gunzler, H., Das propin/propadien-gleichgewicht, Chem. Ber., 1959, 92, 1055-1062. [all data]

Haynes and Armentrout, 1994
Haynes, C.L.; Armentrout, P.B., Thermochemistry and Structures of CoC3H6+: Metallacyclic and Metal-Alkene Isomers, Organomettalics, 1994, 13, 9, 3480, https://doi.org/10.1021/om00021a022 . [all data]

DePuy, Gronert, et al., 1989
DePuy, C.H.; Gronert, S.; Barlow, S.E.; Bierbaum, V.M.; Damrauer, R., The Gas Phase Acidities of the Alkanes, J. Am. Chem. Soc., 1989, 111, 6, 1968, https://doi.org/10.1021/ja00188a003 . [all data]

Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G., Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update, J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018 . [all data]

Kimura, Katsumata, et al., 1981
Kimura, K.; Katsumata, S.; Achiba, Y.; Yamazaki, T.; Iwata, S., Ionization energies, Ab initio assignments, and valence electronic structure for 200 molecules in Handbook of HeI Photoelectron Spectra of Fundamental Organic Compounds, Japan Scientific Soc. Press, Tokyo, 1981. [all data]

Parr, Jason, et al., 1979
Parr, A.C.; Jason, A.J.; Stockbauer, R.; McCulloh, K.E., Photoionization and threshold photoelectron-photoion coincidence study of propyne from onset to 20 eV, Int. J. Mass Spectrom. Ion Phys., 1979, 30, 319. [all data]

Bieri, Burger, et al., 1977
Bieri, G.; Burger, F.; Heilbronner, E.; Maier, J.P., Valence ionization enrgies of hydrocarbons, Helv. Chim. Acta, 1977, 60, 2213. [all data]

Carlier, Dubois, et al., 1975
Carlier, P.; Dubois, J.E.; Masclet, P.; Mouvier, G., Spectres de photoelectrons des alcynes, J. Electron Spectrosc. Relat. Phenom., 1975, 7, 55. [all data]

Brogli, Heilbronner, et al., 1973
Brogli, F.; Heilbronner, E.; Hornung, V.; Kloster-Jensen, E., 230. Die photoelektronen-spektren methyl-substituierter Acetylene, Helv. Chim. Acta, 1973, 56, 2171. [all data]

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, Can. J. Chem., 1972, 50, 3973. [all data]

Person and Nicole, 1970
Person, J.C.; Nicole, P.P., Isotope effects in the photoionization yields and the absorption cross sections for acetylene, propyne, and propene, J. Chem. Phys., 1970, 53, 1767. [all data]

Frost, Herring, et al., 1970
Frost, D.C.; Herring, F.G.; McDowell, C.A.; Stenhouse, I.A., The ionization potentials of methyl cyanide and methyl acetylene by photoelectron spectroscopy and semi-rigorous LCAO SCF calculations, Chem. Phys. Lett., 1970, 4, 533. [all data]

Omura, Kaneko, et al., 1969
Omura, I.; Kaneko, T.; Yamada, Y.; Tanaka, K., Mass spectrometric studies of photoionization. IV. Acetylene and propyne, J. Phys. Soc. Japan, 1969, 27, 178. [all data]

Matthews and Warneck, 1969
Matthews, C.S.; Warneck, P., Heats of formation of CHO+ and C3H3+ by photoionization, J. Chem. Phys. 5, 1969, 1, 854. [all data]

Parr and Elder, 1968
Parr, A.C.; Elder, F.A., Photoionization of 1,3butadiene, 1,2-butadiene, allene, and propyne, J. Chem. Phys., 1968, 49, 2659. [all data]

Baker and Turner, 1968
Baker, C.; Turner, D.W., High resolution molecular photoelectron spectroscopy. III.Acetylenes and azaacetylenes, Proc. Roy. Soc. (London), 1968, A308, 19. [all data]

Gil'burd, Syrvatka, et al., 1967
Gil'burd, M.M.; Syrvatka, B.G.; Shevchuk, V.U.; Bel'ferman, A.L.; Moin, F.B., Mass spectrometric study of fluorine-containing compounds. I. Comparative study of methylacetylene and difluoromethylacetylene, High Energy Chem., 1967, 1, 359, In original 411. [all data]

Watanabe and Namioka, 1956
Watanabe, K.; Namioka, T., Ionization potential of propyne, J. Chem. Phys., 1956, 24, 915. [all data]

Bieri and Asbrink, 1980
Bieri, G.; Asbrink, L., 30.4-nm He(II) photoelectron spectra of organic molecules, J. Electron Spectrosc. Relat. Phenom., 1980, 20, 149. [all data]

Andreocci, Bitchev, et al., 1979
Andreocci, M.V.; Bitchev, P.; Carusi, P.; Furlani, A., Valence shell photoionization spectra of some substituted hydroxy-acetylenes. A tentative correlation with their cyclotrimerization reactions, J. Electron Spectrosc. Relat. Phenom., 1979, 16, 25. [all data]

SenSharma and Franklin, 1973
SenSharma, D.K.; Franklin, J.L., Heat of formation of free radicals by mass spectrometry, J. Am. Chem. Soc., 1973, 95, 6562. [all data]

Coats and Anderson, 1957
Coats, F.H.; Anderson, R.C., Thermodynamic data from electron-impact measurements on acetylene and substituted acetylenes, J. Am. Chem. Soc., 1957, 79, 1340. [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]

Shimanouchi, 1972
Shimanouchi, T., Tables of Molecular Vibrational Frequencies Consolidated Volume I, National Bureau of Standards, 1972, 1-160. [all data]

Aflalaye, Sternberg, et al., 1995
Aflalaye, A.; Sternberg, R.; Raulin, F.; Vidal-Madjar, C., Gas chromatography of Titan's atmosphere. VI. Analysis of low-molecular-mass hydrocarbons and nitriles with BPX5 capillary columns, J. Chromatogr. A, 1995, 708, 2, 283-291, https://doi.org/10.1016/0021-9673(95)00410-O . [all data]

Do and Raulin, 1992
Do, L.; Raulin, F., Gas chromatography of Titan's atmosphere. III. Analysis of low-molecular-weight hydrocarbons and nitriles with a CP-Sil-5 CB WCOT capillary column, J. Chromatogr., 1992, 591, 1-2, 297-301, https://doi.org/10.1016/0021-9673(92)80247-R . [all data]

Do and Raulin, 1989
Do, L.; Raulin, F., Gas chromatography of Titan's atmosphere. I. Analysis of low-molecular-weight hydrocarbons and nitriles with a PoraPLOT Q porous polymer coated open-tubular capillary column, J. Chromatogr., 1989, 481, 45-54, https://doi.org/10.1016/S0021-9673(01)96751-2 . [all data]

Hively and Hinton, 1968
Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 1968, 6, 4, 203-217, https://doi.org/10.1093/chromsci/6.4.203 . [all data]

Zulaïca and Guiochon, 1966
Zulaïca, J.; Guiochon, G., Analyse des hauts polymères par chromatographie en phase gazeuse de leurs produits de pyrolyse. II. Application à quelques hydrocarbures macromoléculaires purs, Bull. Soc. Chim. Fr., 1966, 4, 1351-1363. [all data]

Hoekman, 1993
Hoekman, S.K., Improved gas chromatography procedure for speciated hydrocarbon measurements of vehicle emissions, J. Chromatogr., 1993, 639, 2, 239-253, https://doi.org/10.1016/0021-9673(93)80260-F . [all data]

Bramston-Cook, 2013
Bramston-Cook, R., Kovats indices for C2-C13 hydrocarbons and selected oxygenated/halocarbons with 100 % dimethylpolysiloxane columns, 2013, retrieved from http://lotusinstruments.com/monographs/List .... [all data]

Supelco, 2012
Supelco, CatalogNo. 24160-U, Petrocol DH Columns. Catalog No. 24160-U, 2012, retrieved from http://www.sigmaaldrich.com/etc/medialib/docs/Supelco/Datasheet/1/w97949.Par.0001.File.tmp/w97949.pdf. [all data]

Zenkevich, 2005
Zenkevich, I.G., Experimentally measured retention indices., 2005. [all data]

Chen and Feng, 2007
Chen, Y.; Feng, C., QSPR study on gas chromatography retention index of some organic pollutants, Comput. Appl. Chem. (China), 2007, 24, 10, 1404-1408. [all data]


Notes

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