Propene

Formula: C₃H₆
Molecular weight: 42.0797
IUPAC Standard InChI: InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3
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:
- Propene-d6
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

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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
Δ_fH°_gas	20.41	kJ/mol	Eqk	Furuyama, Golden, et al., 1969	ALS
Δ_fH°_gas	20.41	kJ/mol	Cm	Lacher, Walden, et al., 1950	Heat of hydrobromination; ALS
Quantity	Value	Units	Method	Reference	Comment
Δ_cH°_gas	-2057.8 ± 1.1	kJ/mol	Cm	Wiberg and Fenoglio, 1968	Corresponding Δ_fHº_gas = 19.8 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Δ_cH°_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 Δ_fHº_gas = 19.7 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS

Constant pressure heat capacity of gas

C_p,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

C_p,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

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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

C_p,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

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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
T_boil	225.6 ± 0.6	K	AVG	N/A	Average of 9 values; Individual data points
Quantity	Value	Units	Method	Reference	Comment
T_fus	88.0	K	N/A	Streng, 1971	Uncertainty assigned by TRC = 0.3 K; TRC
T_fus	87.9	K	N/A	Haselden and Snowden, 1962	Uncertainty assigned by TRC = 0.4 K; TRC
T_fus	88.25	K	N/A	Parks and Huffman, 1931	Uncertainty assigned by TRC = 1. K; TRC
T_fus	87.95	K	N/A	Coffin and Maass, 1927	Uncertainty assigned by TRC = 0.6 K; TRC
Quantity	Value	Units	Method	Reference	Comment
T_triple	87.8 ± 0.8	K	AVG	N/A	Average of 6 values; Individual data points
Quantity	Value	Units	Method	Reference	Comment
P_triple	9.50	bar	N/A	Angus, Armstrong, et al., 1980	Uncertainty assigned by TRC = 0.15 bar; TRC
Quantity	Value	Units	Method	Reference	Comment
T_c	365.2 ± 0.8	K	AVG	N/A	Average of 6 values; Individual data points
Quantity	Value	Units	Method	Reference	Comment
P_c	46.0 ± 0.3	bar	N/A	Tsonopoulos and Ambrose, 1996
P_c	45.79	bar	N/A	Ohgaki, Umezono, et al., 1990	Uncertainty assigned by TRC = 0.15 bar; TRC
P_c	46.646	bar	N/A	Angus, Armstrong, et al., 1980	Uncertainty assigned by TRC = 2.00 bar; TRC
P_c	46.21	bar	N/A	Marchman, Prengle, et al., 1949	Uncertainty assigned by TRC = 0.1519 bar; TRC
P_c	45.9468	bar	N/A	Seibert and Burrell, 1915	Uncertainty assigned by TRC = 0.3333 bar; TRC
Quantity	Value	Units	Method	Reference	Comment
V_c	0.1846	l/mol	N/A	Tsonopoulos and Ambrose, 1996
V_c	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
ρ_c	5.42 ± 0.03	mol/l	N/A	Tsonopoulos and Ambrose, 1996
ρ_c	5.549	mol/l	N/A	Ohgaki, Umezono, et al., 1990	Uncertainty assigned by TRC = 0.07 mol/l; TRC
ρ_c	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
Δ_vapH°	16.04	kJ/mol	N/A	Majer and Svoboda, 1985

Enthalpy of vaporization

Δ_vapH (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

Δ_vapS (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

Δ_fusH (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

Δ_fusS (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

T_trs (K)	Initial Phase	Final Phase	Reference	Comment
56.0	crystaline	glass	Takeda, Oguni, et al., 1990	DH

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 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

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Individual Reactions

C₃H₅^- + = Propene

By formula: C₃H₅^- + H⁺ = C₃H₆

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	1636.4 ± 1.3	kJ/mol	G+TS	Ellison, Davico, et al., 1996	gas phase; calculated dSacid=24.2±1.0 eu; B
Δ_rH°	1634. ± 4.2	kJ/mol	D-EA	Wenthold, Polak, et al., 1996	gas phase; B
Δ_rH°	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
Δ_rH°	1632.8 ± 2.7	kJ/mol	G+TS	Mackay, Lien, et al., 1978	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	1605.8 ± 0.42	kJ/mol	IMRE	Ellison, Davico, et al., 1996	gas phase; calculated dSacid=24.2±1.0 eu; B
Δ_rG°	1606. ± 4.6	kJ/mol	H-TS	Wenthold, Polak, et al., 1996	gas phase; B
Δ_rG°	1607. ± 8.4	kJ/mol	IMRE	Bartmess, Scott, et al., 1979	gas phase; value altered from reference due to change in acidity scale; B
Δ_rG°	1605.0 ± 2.1	kJ/mol	IMRE	Mackay, Lien, et al., 1978	gas phase; B

+ Propene =

By formula: HBr + C₃H₆ = C₃H₇Br

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-85.48	kJ/mol	Cm	Lacher, Kianpour, et al., 1957	gas phase; ALS
Δ_rH°	-83.889	kJ/mol	Cm	Lacher, Lea, et al., 1950	gas phase; Heat of hydrobromination at 367°K; ALS
Δ_rH°	-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

Propene + =

By formula: C₃H₆ + H₂ = C₃H₈

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-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
Δ_rH°	-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^- + = Propene

By formula: C₃H₅^- + H⁺ = C₃H₆

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	1698. ± 8.4	kJ/mol	Bran	DePuy, Gronert, et al., 1989	gas phase; B
Δ_rH°	>1693.5 ± 2.5	kJ/mol	G+TS	Froelicher, Freiser, et al., 1986	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	1665. ± 8.8	kJ/mol	H-TS	DePuy, Gronert, et al., 1989	gas phase; B
Δ_rG°	>1661.0	kJ/mol	IMRB	Froelicher, Freiser, et al., 1986	gas phase; B

+ = Propene +

By formula: HI + C₃H₅I = C₃H₆ + I₂

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-33.3 ± 1.4	kJ/mol	Eqk	Rodgers, Golden, et al., 1966	gas phase; ALS
Δ_rH°	-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

= Propene +

By formula: C₃H₇Cl = C₃H₆ + HCl

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	72.4 ± 0.8	kJ/mol	Eqk	Noren and Sunner, 1970	gas phase; ALS
Δ_rH°	73.72 ± 0.63	kJ/mol	Eqk	Kabo and Andreevskii, 1963	gas phase; At 415.5 K; ALS
Δ_rH°	73.0 ± 2.1	kJ/mol	Eqk	Howlett, 1955	gas phase; ALS

+ Propene = ( • Propene )

By formula: Co⁺ + C₃H₆ = (Co⁺ • C₃H₆)

Enthalpy of reaction

Δ_rH° (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

C₃H₉Si⁺ + Propene = (C₃H₉Si⁺ • Propene )

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	128.	kJ/mol	PHPMS	Li and Stone, 1989	gas phase; condensation; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	178.	J/mol*K	PHPMS	Li and Stone, 1989	gas phase; condensation; M

Propene + =

By formula: C₃H₆ + Br₂ = C₃H₆Br₂

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-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^- + = Propene

By formula: C₃H₅^- + H⁺ = C₃H₆

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	>1693.5 ± 3.8	kJ/mol	G+TS	Froelicher, Freiser, et al., 1986	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	>1661.0	kJ/mol	IMRB	Froelicher, Freiser, et al., 1986	gas phase; B

+ Propene = ( • Propene )

By formula: Li⁺ + C₃H₆ = (Li⁺ • C₃H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	96.	kJ/mol	ICR	Staley and Beauchamp, 1975	gas 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

Δ_rH° (kJ/mol)	T (K)	Method	Reference	Comment
118.		CID	Chen and Armetrout, 1995	gas phase; Δ_rH>=, guided ion beam CID; M

+ Propene = ( • Propene )

By formula: Fe⁺ + C₃H₆ = (Fe⁺ • C₃H₆)

Enthalpy of reaction

Δ_rH° (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 Propene ) + 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
Δ_rH°	45.2 ± 8.8	kJ/mol	N/A	DePuy, Gronert, et al., 1989	gas phase; B

(CAS Reg. No. 59513-13-2 • 4294967295 Propene ) + 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
Δ_rH°	61.1 ± 8.8	kJ/mol	N/A	DePuy, Gronert, et al., 1989	gas phase; B

Propene + =

By formula: C₃H₆ + HCl = C₃H₇Cl

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-73.39	kJ/mol	Eqk	Kabo and Andreevskii, 1963	gas phase; At 385°K; ALS

+ Propene =

By formula: HI + C₃H₆ = C₃H₇I

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-86.27	kJ/mol	Eqk	Furuyama, Golden, et al., 1969	gas phase; ALS

Propene + =

By formula: C₃H₆ + H₂O₄S = isopropyl hydrogen sulphate

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-38. ± 0.8	kJ/mol	Eqk	Entelis, Korovina, et al., 1960	liquid phase; ALS

= Propene +

By formula: C₃H₆I₂ = C₃H₆ + I₂

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	47. ± 2.	kJ/mol	Eqk	Benson and Amano, 1962	gas phase; ALS

= + Propene

By formula: C₃H₇Br = HBr + C₃H₆

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	81. ± 2.	kJ/mol	Eqk	Rozhnov and Andreevskii, 1962	gas phase; ALS

Propene + =

By formula: C₃H₆ + C₃F₆O = C₆H₆F₆O

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-78.2 ± 4.2	kJ/mol	Eqk	Moore, 1971	gas phase; ALS

+ Propene = ( • Propene )

By formula: Au⁺ + C₃H₆ = (Au⁺ • C₃H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	>310.	kJ/mol	IMRB	Schroeder, Hrusak, et al., 1995	RCD

Henry's Law data

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Data compiled by: Rolf Sander

Henry's Law constant (water solution)

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

k°_H (mol/(kg*bar))	d(ln(k_H))/d(1/T) (K)	Method	Reference	Comment
0.0048		Q	N/A	missing citation give several references for the Henry's law constants but don't assign them to specific species.
0.0048		L	N/A
0.0074	3400.	L	N/A
0.0048		V	N/A

Gas phase ion energetics data

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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

IE (eV)	Method	Reference	Comment
9.73	PI	Traeger, 1984	LBLHLM
9.69 ± 0.09	EI	Selim, 1980	LLK
9.73 ± 0.02	PI	Wood and Taylor, 1979	LLK
9.7 ± 0.1	PE	Bieri, Burger, et al., 1977	LLK
9.73 ± 0.01	PI	Krassig, Reinke, et al., 1974	LLK
9.744 ± 0.003	PE	Masclet, Grosjean, et al., 1973	LLK
9.72	PE	Katrib and Rabalais, 1973	LLK
9.72	EI	Lossing, 1972	LLK
9.74	PE	Frost and Sandhu, 1971	LLK
9.74 ± 0.01	PI	Person and Nicole, 1970	RDSH
9.69	PE	Dewar and Worley, 1969	RDSH
9.76	CI	Cermak, 1968	RDSH
9.727 ± 0.010	PI	Nicholson, 1965	RDSH
9.74	S	Samson, Marmo, et al., 1962	RDSH
9.73 ± 0.02	PI	Steiner, Giese, et al., 1961	RDSH
9.73	PI	Bralsford, Harris, et al., 1960	RDSH
9.73 ± 0.01	PI	Watanabe, 1957	RDSH
9.91 ± 0.01	PE	Krause, Taylor, et al., 1978	Vertical value; LLK
10.2	PE	Kobayashi, 1978	Vertical value; LLK
10.03	PE	Kimura, Katsumata, et al., 1975	Vertical value; LLK
10.2	PE	White, Carlson, et al., 1974	Vertical value; LLK
9.70	PE	Hentrich, Gunkel, et al., 1974	Vertical value; LLK
9.9	PE	Weidner and Schweig, 1972	Vertical value; LLK
9.86	PE	Mollere, Bock, et al., 1972	Vertical value; LLK

Appearance energy determinations

Ion	AE (eV)	Other Products	Method	Reference	Comment
C⁺	24.5 ± 0.5	?	EI	Peers and Vigny, 1968	RDSH
CH⁺	22.5 ± 0.5	?	EI	Peers and Vigny, 1968	RDSH
CH₂⁺	17.0 ± 0.5	?	EI	Peers and Vigny, 1968	RDSH
CH₃⁺	14.9	C₂H₃	EI	Haney and Franklin, 1968	RDSH
CH₄⁺	14.7 ± 0.5	?	EI	Peers and Vigny, 1968	RDSH
C₂⁺	28. ± 1.	?	EI	Peers and Vigny, 1968	RDSH
C₂H⁺	21. ± 1.	?	EI	Peers and Vigny, 1968	RDSH
C₂H₂⁺	12.92 ± 0.05	CH₄	PI	Krassig, Reinke, et al., 1974	LLK
C₂H₂⁺	13.6 ± 0.5	CH₄	EI	Peers and Vigny, 1968	RDSH
C₂H₂⁺	14.1	CH₄	EI	Haney and Franklin, 1968	RDSH
C₂H₃⁺	13.78 ± 0.03	CH₃	EI	Selim, 1980	LLK
C₂H₃⁺	13.20 ± 0.04	CH₃	PI	Krassig, Reinke, et al., 1974	LLK
C₂H₃⁺	13.7 ± 0.5	CH₃	EI	Peers and Vigny, 1968	RDSH
C₂H₄⁺	12.4 ± 0.5	?	EI	Peers and Vigny, 1968	RDSH
C₂H₅⁺	12.6 ± 0.5	?	EI	Peers and Vigny, 1968	RDSH
C₃⁺	27. ± 1.	?	EI	Peers and Vigny, 1968	RDSH
C₃H⁺	20.5 ± 0.5	2H₂+H	EI	Peers and Vigny, 1968	RDSH
C₃H⁺	20.2 ± 0.5	2H₂+H	EI	Harrison and Tait, 1962	RDSH
C₃H₂⁺	47. ± 1.	?	EI	Peers and Vigny, 1968	RDSH
C₃H₂⁺	17. ± 1.	2H₂	EI	Peers and Vigny, 1968	RDSH
C₃H₃⁺	14.21 ± 0.09	H₂+H	EI	Selim, 1980	LLK
C₃H₃⁺	13.19 ± 0.05	H₂+H	PI	Krassig, Reinke, et al., 1974	LLK
C₃H₃⁺	14.3 ± 0.5	H₂+H	EI	Peers and Vigny, 1968	RDSH
C₃H₃⁺	14.21	H₂+H	EI	Omura, 1962	RDSH
C₃H₄⁺	11.91 ± 0.03	H₂	PI	Krassig, Reinke, et al., 1974	LLK
C₃H₄⁺	12.3 ± 0.5	H₂	EI	Peers and Vigny, 1968	RDSH
C₃H₄⁺	12.52	H₂	EI	Omura, 1961	RDSH
C₃H₅⁺	11.86	H	PI	Traeger, 1984	LBLHLM
C₃H₅⁺	11.90 ± 0.05	H	EI	Selim, 1980	LLK
C₃H₅⁺	11.78	H	PI	Buttrill, Williamson, et al., 1975	LLK
C₃H₅⁺	11.88 ± 0.03	H	PI	Krassig, Reinke, et al., 1974	LLK
C₃H₅⁺	11.88	H	EI	Lossing, 1971	LLK
C₃H₂₂⁺	33.3 ± 0.5	?	EI	Peers and Vigny, 1968	RDSH
C₃H₅₂⁺	31.1 ± 0.5	H	EI	Peers and Vigny, 1968	RDSH
H⁺	20. ± 1.	?	EI	Peers and Vigny, 1968	RDSH
H₂⁺	16. ± 1.	?	EI	Peers and Vigny, 1968	RDSH

De-protonation reactions

C₃H₅^- + = Propene

By formula: C₃H₅^- + H⁺ = C₃H₆

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	1636.4 ± 1.3	kJ/mol	G+TS	Ellison, Davico, et al., 1996	gas phase; calculated dSacid=24.2±1.0 eu; B
Δ_rH°	1634. ± 4.2	kJ/mol	D-EA	Wenthold, Polak, et al., 1996	gas phase; B
Δ_rH°	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
Δ_rH°	1632.8 ± 2.7	kJ/mol	G+TS	Mackay, Lien, et al., 1978	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	1605.8 ± 0.42	kJ/mol	IMRE	Ellison, Davico, et al., 1996	gas phase; calculated dSacid=24.2±1.0 eu; B
Δ_rG°	1606. ± 4.6	kJ/mol	H-TS	Wenthold, Polak, et al., 1996	gas phase; B
Δ_rG°	1607. ± 8.4	kJ/mol	IMRE	Bartmess, Scott, et al., 1979	gas phase; value altered from reference due to change in acidity scale; B
Δ_rG°	1605.0 ± 2.1	kJ/mol	IMRE	Mackay, Lien, et al., 1978	gas phase; B

C₃H₅^- + = Propene

By formula: C₃H₅^- + H⁺ = C₃H₆

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	1698. ± 8.4	kJ/mol	Bran	DePuy, Gronert, et al., 1989	gas phase; B
Δ_rH°	>1693.5 ± 2.5	kJ/mol	G+TS	Froelicher, Freiser, et al., 1986	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	1665. ± 8.8	kJ/mol	H-TS	DePuy, Gronert, et al., 1989	gas phase; B
Δ_rG°	>1661.0	kJ/mol	IMRB	Froelicher, Freiser, et al., 1986	gas phase; B

C₃H₅^- + = Propene

By formula: C₃H₅^- + H⁺ = C₃H₆

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	>1693.5 ± 3.8	kJ/mol	G+TS	Froelicher, Freiser, et al., 1986	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	>1661.0	kJ/mol	IMRB	Froelicher, Freiser, et al., 1986	gas phase; B

Ion clustering data

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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

+ Propene = ( • Propene )

By formula: Au⁺ + C₃H₆ = (Au⁺ • C₃H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	>310.	kJ/mol	IMRB	Schroeder, Hrusak, et al., 1995	RCD

C₃H₉Si⁺ + Propene = (C₃H₉Si⁺ • Propene )

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	128.	kJ/mol	PHPMS	Li and Stone, 1989	gas phase; condensation; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	178.	J/mol*K	PHPMS	Li and Stone, 1989	gas phase; condensation; M

+ Propene = ( • Propene )

By formula: Co⁺ + C₃H₆ = (Co⁺ • C₃H₆)

Enthalpy of reaction

Δ_rH° (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

+ Propene = ( • Propene )

By formula: Fe⁺ + C₃H₆ = (Fe⁺ • C₃H₆)

Enthalpy of reaction

Δ_rH° (kJ/mol)	T (K)	Method	Reference	Comment
145. (+7.1,-0.)		CID	Armentrout and Kickel, 1994	gas phase; guided ion beam CID; M

+ Propene = ( • Propene )

By formula: Li⁺ + C₃H₆ = (Li⁺ • C₃H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	96.	kJ/mol	ICR	Staley and Beauchamp, 1975	gas 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

Δ_rH° (kJ/mol)	T (K)	Method	Reference	Comment
118.		CID	Chen and Armetrout, 1995	gas phase; Δ_rH>=, guided ion beam CID; M

IR Spectrum

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Data compiled by: Coblentz Society, Inc.

GAS (150 mmHg, N2 ADDED, TOTAL PRESSURE 600 mmHg); DOW KBr FOREPRISM-GRATING; DIGITIZED BY COBLENTZ SOCIETY (BATCH II) FROM HARD COPY; 2 cm^-1 resolution

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

Mass spectrum (electron ionization)

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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

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Gas Chromatography

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

Kovats' RI, non-polar column, isothermal

View large format table.

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

View large format table.

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

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	Chromosorb 101	295.	Voorhees, Hileman, et al., 1975	10. K/min; T_start: 0. C; T_end: 220. C

Van Den Dool and Kratz RI, non-polar column, custom temperature program

View large format table.

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

View large format table.

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; T_start: 50. C; T_end: 220. C

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

View large format table.

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, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, Site Links, NIST Free Links, NIST Subscription Links, Notes

Furuyama, Golden, et al., 1969
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Lacher, Walden, et al., 1950
Lacher, J.R.; Walden, C.H.; Lea, K.R.; Park, J.D., Vapor phase heats of hydrobromination of cyclopropane and propylene, J. Am. Chem. Soc., 1950, 72, 331-333. [all data]

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Rossini, F.d.; Knowlton, J.W., Calorimetric determination of the heats of combustion of ethylene and propylene, J. Res. NBS, 1937, 19, 249-262. [all data]

Cox and Pilcher, 1970
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Crawford B.L., 1939
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Kilpatrick J.E., 1946
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Kilpatrick J.E., Normal coordinate analysis of the vibrational frequencies of ethylene, propylene, cis-2-butene, trans-2-butene, and isobutene, J. Res. Nat. Bur. Stand., 1947, 38, 191-209. [all data]

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Telfair D., Supersonic measurement of the heat capacity of propylene, J. Chem. Phys., 1942, 10, 167-171. [all data]

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Powell, T.M.; Giauque, W.F., Propylene. The heat capacity, vapor pressure, heats of fusion and vaporization. The third law of thermodynamics and orientation equilibrium in the solid, J. Am. Chem. Soc., 1939, 61, 2366-2370. [all data]

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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]

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Notes

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Symbols used in this document:

AE	Appearance energy
C_p,gas	Constant pressure heat capacity of gas
C_p,liquid	Constant pressure heat capacity of liquid
IE (evaluated)	Recommended ionization energy
P_c	Critical pressure
P_triple	Triple point pressure
S°_liquid	Entropy of liquid at standard conditions
T	Temperature
T_boil	Boiling point
T_c	Critical temperature
T_fus	Fusion (melting) point
T_triple	Triple point temperature
T_trs	Temperature of phase transition
V_c	Critical volume
d(ln(k_H))/d(1/T)	Temperature dependence parameter for Henry's Law constant
k°_H	Henry's Law constant at 298.15K
Δ_cH°_gas	Enthalpy of combustion of gas at standard conditions
Δ_fH°_gas	Enthalpy of formation of gas at standard conditions
Δ_fusH	Enthalpy of fusion
Δ_fusS	Entropy of fusion
Δ_rG°	Free energy of reaction at standard conditions
Δ_rH°	Enthalpy of reaction at standard conditions
Δ_rS°	Entropy of reaction at standard conditions
Δ_vapH	Enthalpy of vaporization
Δ_vapH°	Enthalpy of vaporization at standard conditions
Δ_vapS	Entropy of vaporization
ρ_c	Critical density

Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.
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Propene

Gas phase thermochemistry data

Constant pressure heat capacity of gas

Constant pressure heat capacity of gas

Condensed phase thermochemistry data

Constant pressure heat capacity of liquid

Phase change data

Enthalpy of vaporization

Entropy of vaporization

Antoine Equation Parameters

Enthalpy of fusion

Entropy of fusion

Temperature of phase transition

Reaction thermochemistry data

Individual Reactions

Enthalpy of reaction

Enthalpy of reaction

Enthalpy of reaction

Henry's Law data

Henry's Law constant (water solution)

Gas phase ion energetics data

Ionization energy determinations

Appearance energy determinations

De-protonation reactions

Ion clustering data

Clustering reactions

Enthalpy of reaction

Enthalpy of reaction

Enthalpy of reaction

IR Spectrum

Mass spectrum (electron ionization)

Spectrum

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Additional Data

Gas Chromatography

Kovats' RI, non-polar column, isothermal

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

Van Den Dool and Kratz RI, non-polar column, temperature ramp

Van Den Dool and Kratz RI, non-polar column, custom temperature program

Normal alkane RI, non-polar column, temperature ramp

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

References

Notes