Allene

Formula: C₃H₄
Molecular weight: 40.0639
IUPAC Standard InChI: InChI=1S/C3H4/c1-3-2/h1-2H2
IUPAC Standard InChIKey: IYABWNGZIDDRAK-UHFFFAOYSA-N
CAS Registry Number: 463-49-0
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
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Other names: Propadiene; 1,2-Propadiene; sym-Allylene; Dimethylenemethane; CH2=C=CH2; Propa-1,2-diene
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Gas phase thermochemistry data

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Data compiled by: Glushko Thermocenter, Russian Academy of Sciences, Moscow

Constant pressure heat capacity of gas

C_p,gas (cal/mol*K)	Temperature (K)	Reference	Comment
7.964	50.	Thermodynamics Research Center, 1997	Recommended values are in close agreement with those obtained from earlier statistical thermodynamics calculation [ Kilpatrick J.E., 1949].
8.602	100.
9.756	150.
11.07	200.
13.31	273.15
14.11	298.15
14.17	300.
17.23	400.
19.84	500.
22.01	600.
23.84	700.
25.41	800.
26.77	900.
27.96	1000.
29.02	1100.
29.92	1200.
30.71	1300.
31.41	1400.
32.03	1500.

Constant pressure heat capacity of gas

C_p,gas (cal/mol*K)	Temperature (K)	Reference	Comment
9.711 ± 0.038	148.2	Kistiakowsky G.B., 1940	Please also see Kistiakowsky G.B., 1940, 2.
9.916 ± 0.041	157.8
11.36 ± 0.045	213.1
11.54 ± 0.045	218.4
11.72 ± 0.048	223.7
12.74 ± 0.050	258.0
13.20 ± 0.053	272.16
14.18 ± 0.057	300.00
15.25 ± 0.062	334.00
16.22 ± 0.065	366.45

IR Spectrum

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Data compiled by: Coblentz Society, Inc.

GAS (75 mmHg DILUTED TO A TOTAL PRESSURE OF 600 mmHg WITH N2); DOW KBr FOREPRISM-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

Gas Chromatography

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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
Capillary	CP Sil 5 CB	20.	329.5	Do and Raulin, 1992	25. m/0.15 mm/2. μm, H2
Capillary	PoraPLOT Q	100.	311.	Do and Raulin, 1989	10. m/0.32 mm/10. μm, H2
Capillary	PoraPLOT Q	160.	316.	Do and Raulin, 1989	10. m/0.32 mm/10. μm, H2
Packed	Squalane	27.	317.	Hively and Hinton, 1968	He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
Packed	Squalane	49.	318.	Hively and Hinton, 1968	He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
Packed	Squalane	67.	319.	Hively and Hinton, 1968	He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
Packed	Squalane	86.	320.	Hively and Hinton, 1968	He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
Packed	Squalane	26.	336.	Zulaïca and Guiochon, 1966	Column length: 10. m

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

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Column type	Active phase	I	Reference	Comment
Capillary	DB-1	326.	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

Normal alkane RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	Polydimethyl siloxane: CP-Sil 5 CB	326.	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	337.	Supelco, 2012	100. m/0.25 mm/0.50 μm, Helium, 20. C @ 15. min, 15. K/min, 220. C @ 30. min

References

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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]

Kilpatrick J.E., 1949
Kilpatrick J.E., Heats, equilibrium constants, and free energies of formation of the C3 to C5 diolefins, styrene, and the methylstyrenes, J. Res. Nat. Bur. Stand., 1949, 42, 225-240. [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]

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]

Notes

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Symbols used in this document:

C_p,gas Constant pressure heat capacity of gas
Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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