Iodine

Formula: I₂
Molecular weight: 253.80894
IUPAC Standard InChI: InChI=1S/I2/c1-2
IUPAC Standard InChIKey: PNDPGZBMCMUPRI-UHFFFAOYSA-N
CAS Registry Number: 7553-56-2
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.
Other names: I2; Eranol; Iode; Iodine-127; Iodio; Iosan Superdip; Jod; Jood; Molecular iodine; Tincture iodine; Vistarin; Iodine crystals; Iodine sublimed; Diiodine; Diatomic iodine
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Information on this page:
Other data available:
- Condensed phase thermochemistry data
- Phase change data
- Reaction thermochemistry data: reactions 51 to 75
- Henry's Law data
- Ion clustering data
Data at other public NIST sites:
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Gas phase thermochemistry data

Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, Constants of diatomic molecules, References, Notes

Quantity	Value	Units	Method	Reference	Comment
Δ_fH°_gas	14.92 ± 0.02	kcal/mol	Review	Cox, Wagman, et al., 1984	CODATA Review value
Δ_fH°_gas	14.92	kcal/mol	Review	Chase, 1998	Data last reviewed in June, 1982
Quantity	Value	Units	Method	Reference	Comment
S°_{gas,1 bar}	62.306 ± 0.001	cal/mol*K	Review	Cox, Wagman, et al., 1984	CODATA Review value
S°_{gas,1 bar}	62.306	cal/mol*K	Review	Chase, 1998	Data last reviewed in June, 1982

Gas Phase Heat Capacity (Shomate Equation)

C_p° = A + B*t + C*t² + D*t³ + E/t²
H° − H°_298.15= A*t + B*t²/2 + C*t³/3 + D*t⁴/4 − E/t + F − H
S° = A*ln(t) + B*t + C*t²/2 + D*t³/3 − E/(2*t²) + G
C_p = heat capacity (cal/mol*K)
H° = standard enthalpy (kcal/mol)
S° = standard entropy (cal/mol*K)
t = temperature (K) / 1000.

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Temperature (K)	457.666 to 2000.	2000. to 6000.
A	9.033851	18.33990
B	0.053884	-0.966965
C	-0.218106	-0.441717
D	0.247350	0.052353
E	-0.020035	-19.69260
F	12.15790	-12.87560
G	73.11661	67.21479
H	14.91900	14.91900
Reference	Chase, 1998	Chase, 1998
Comment	Data last reviewed in June, 1982	Data last reviewed in June, 1982

Reaction thermochemistry data

Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Constants of diatomic molecules, References, Notes

Data compiled as indicated in comments:
B - John E. Bartmess
MS - José A. Martinho Simões
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.

Reactions 1 to 50

+ Iodine = I₃^-

By formula: I^- + I₂ = I₃^-

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	32.5 ± 2.4	kcal/mol	N/A	Taylor, Asmis, et al., 1999	gas phase; B
Δ_rH°	30.1 ± 1.4	kcal/mol	CIDT	Do, Klein, et al., 1997	gas phase; B
Δ_rH°	85.10	kcal/mol	Ther	Finch, Gates, et al., 1977	gas phase; This value is far more bound than expected from other studies; B
Δ_rH°	32.60	kcal/mol	N/A	Check, Faust, et al., 2001	gas phase; FeF3-(t); ; ΔS(EA)=2.8; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	22.50	kcal/mol	N/A	Check, Faust, et al., 2001	gas phase; FeF3-(t); ; ΔS(EA)=2.8; B

(cr) + Iodine (cr) = 2 (cr)

By formula: C₁₀Mn₂O₁₀ (cr) + I₂ (cr) = 2C₅IMnO₅ (cr)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-44.2 ± 2.1	kcal/mol	PC	Harel and Adamson, 1986	The reaction enthalpy was calculated from the enthalpy of the same reaction in cyclohexane, -44.9 ± 2.0 kcal/mol Harel and Adamson, 1986, and from the solution enthalpies of Mn2(CO)10(cr), 8.60 ± 0.50 kcal/mol, I2(cr), 4.90 ± 0.1 kcal/mol, and Mn(CO)5(I)(cr), 6.4 ± 0.1 kcal/mol Harel and Adamson, 1986. The latter value refers to the solution in benzene and is therefore taken as an approximation; MS

(cr) + Iodine (cr) = 2 (cr)

By formula: C₁₀O₁₀Re₂ (cr) + I₂ (cr) = 2C₅IO₅Re (cr)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-41.1 ± 4.3	kcal/mol	PC	Harel and Adamson, 1986	The reaction enthalpy was calculated from the enthalpy of the same reaction in cyclohexane, -37.6 ± 3.8 kcal/mol, and from the solution enthalpies of Re2(CO)10(cr), 8.20 ± 0.50 kcal/mol, I2(cr), 4.90 ± 0.1 kcal/mol, and Re(CO)5(I)(cr), 8.3 ± 1.0 kcal/mol Harel and Adamson, 1986; MS

+ = + Iodine

By formula: HI + C₃H₅I = C₃H₆ + I₂

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

+ = + Iodine

By formula: HI + CH₃I = CH₄ + I₂

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-12.56 ± 0.13	kcal/mol	Eqk	Golden, Walsh, et al., 1965	gas phase; ALS
Δ_rH°	-12.67 ± 0.05	kcal/mol	Eqk	Goy and Pritchard, 1965	gas phase; ALS
Δ_rH°	-11.0 ± 1.3	kcal/mol	Cm	Nichol and Ubbelohde, 1952	gas phase; ALS

C₁₂H₁₆Nb (cr) + 2 Iodine (cr) = C₁₀H₁₀I₂Nb (cr) + 2 (l)

By formula: C₁₂H₁₆Nb (cr) + 2I₂ (cr) = C₁₀H₁₀I₂Nb (cr) + 2CH₃I (l)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-57.91 ± 0.57	kcal/mol	RSC	Diogo, Simoni, et al., 1993	The difference between the enthalpies of formation of Nb(Cp)2(I)2 and Nb(Cp)2(Me)2 is calculated as -51.41 ± 0.62 kcal/mol; MS

C₂₀H₂₆CoN₅O₄ (solution) + Iodine (solution) = C₁₃H₁₉CoIN₅O₄ (solution) + (solution)

By formula: C₂₀H₂₆CoN₅O₄ (solution) + I₂ (solution) = C₁₃H₁₉CoIN₅O₄ (solution) + C₇H₇I (solution)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-15.1 ± 0.91	kcal/mol	RSC	Toscano, Seligson, et al., 1989	solvent: Bromoform; The enthalpy of solution of Co(py)(dmg)2(Bz)(cr) was measured as 2.70 kcal/mol Toscano, Seligson, et al., 1989; MS

C₁₄H₂₂CoN₅O₄ (solution) + Iodine (solution) = C₁₃H₁₉CoIN₅O₄ (solution) + (solution)

By formula: C₁₄H₂₂CoN₅O₄ (solution) + I₂ (solution) = C₁₃H₁₉CoIN₅O₄ (solution) + CH₃I (solution)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-22.2 ± 0.60	kcal/mol	RSC	Toscano, Seligson, et al., 1989	solvent: Bromoform; The enthalpy of solution of Co(py)(dmg)2(Me)(cr) was measured as 2.61 kcal/mol Toscano, Seligson, et al., 1989; MS

(l) + Iodine (cr) = (g) + (cr)

By formula: C₅HMnO₅ (l) + I₂ (cr) = HI (g) + C₅IMnO₅ (cr)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-26. ± 2.	kcal/mol	RSC	Connor, Zafarani-Moattar, et al., 1982	The reaction enthalpy relies on -6. ± 1. kcal/mol for the enthalpy of solution of HI(g) in benzene Connor, Zafarani-Moattar, et al., 1982.; MS

+ Iodine =

By formula: C₂H₄ + I₂ = C₂H₄I₂

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-11.5 ± 0.2	kcal/mol	Eqk	Abrams and Davis, 1954	gas phase; ALS
Δ_rH°	-13.4 ± 0.5	kcal/mol	Eqk	Cutherbertson and Kistiakowsky, 1935	gas phase; Heat of dissociation; ALS

Iodine + = +

By formula: I₂ + CClF₃ = CF₃I + ClI

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	17.27 ± 0.26	kcal/mol	Eqk	Lord, Goy, et al., 1967	gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = 17.10 ± 0.17 kcal/mol; ALS

+ = + Iodine

By formula: HI + C₆H₁₁I = C₆H₁₂ + I₂

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-7.8 ± 2.0	kcal/mol	Cm	Brennan and Ubbelohde, 1956	gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -6.8 ± 1.0 kcal/mol; ALS

+ Iodine = +

By formula: C₂H₃F₃ + I₂ = HI + C₂H₂F₃I

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-15.3 ± 0.5	kcal/mol	Eqk	Wu and Rodgers, 1974	gas phase; Heat of formation Unpublished results by B.J. Zwolinski; ALS

+ Iodine = +

By formula: C₂H₂BrF₃ + I₂ = C₂H₂F₃I + BrI

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	6.6 ± 0.5	kcal/mol	Eqk	Buckley, Ford, et al., 1980	gas phase; GLC;hf298_gas[kcal/mol]=-166.8±1.1; Kolesov and Papina, 1983; ALS

(l) + 2 Iodine (cr) = 2 (l) + (cr)

By formula: C₂H₆Hg (l) + 2I₂ (cr) = 2CH₃I (l) + HgI₂ (cr)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-44.1 ± 0.2	kcal/mol	RSC	Hartley, Pritchard, et al., 1950	Please also see Pedley and Rylance, 1977 and Cox and Pilcher, 1970, 2.; MS

(solution) + Iodine (solution) = 2 (solution)

By formula: C₁₀O₁₀Re₂ (solution) + I₂ (solution) = 2C₅IO₅Re (solution)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-37.6 ± 3.8	kcal/mol	PC	Harel and Adamson, 1986	solvent: Cyclohexane; Please also see Adamson, Vogler, et al., 1978.; MS

(l) + 3 Iodine (cr) = GaI₃ (cr) + 3 (l)

By formula: C₃H₉Ga (l) + 3I₂ (cr) = GaI₃ (cr) + 3CH₃I (l)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-47.8 ± 2.0	kcal/mol	RSC	Fowell and Mortimer, 1958	Please also see Pedley and Rylance, 1977 and Cox and Pilcher, 1970, 2.; MS

(l) + 2 Iodine (cr) = CH₃GaI₂ (cr) + 2 (l)

By formula: C₃H₉Ga (l) + 2I₂ (cr) = CH₃GaI₂ (cr) + 2CH₃I (l)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-37.9 ± 1.0	kcal/mol	RSC	Fowell and Mortimer, 1958	Please also see Pedley and Rylance, 1977 and Cox and Pilcher, 1970, 2.; MS

(l) + Iodine (cr) = 2C₃H₉ISn (l)

By formula: C₆H₁₈Sn₂ (l) + I₂ (cr) = 2C₃H₉ISn (l)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-44.00 ± 0.69	kcal/mol	RSC	Pedley, Skinner, et al., 1957	Please also see Pedley and Rylance, 1977 and Cox and Pilcher, 1970, 2.; MS

= + Iodine

By formula: C₄H₈I₂ = C₄H₈ + I₂

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	12.0 ± 1.5	kcal/mol	Cm	Cline and Kistiakowsky, 1937	gas phase; Heat of formation derived by Cox and Pilcher, 1970; ALS

(cr) + Iodine (solution) = (solution) + C₈H₅IO₃W (solution)

By formula: C₈H₆O₃W (cr) + I₂ (solution) = HI (solution) + C₈H₅IO₃W (solution)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-16.1 ± 0.91	kcal/mol	RSC	Landrum and Hoff, 1985	solvent: Dichloromethane; MS

C₁₅H₁₂MoO₃ (solution) + Iodine (solution) = C₈H₅IMoO₃ (solution) + (solution)

By formula: C₁₅H₁₂MoO₃ (solution) + I₂ (solution) = C₈H₅IMoO₃ (solution) + C₇H₇I (solution)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-28.8 ± 1.0	kcal/mol	RSC	Nolan, de la Vega, et al., 1988	solvent: Tetrahydrofuran; MS

C₈H₆MoO₃ (cr) + Iodine (solution) = C₈H₅IMoO₃ (solution) + (solution)

By formula: C₈H₆MoO₃ (cr) + I₂ (solution) = C₈H₅IMoO₃ (solution) + HI (solution)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-18.0 ± 0.60	kcal/mol	RSC	Landrum and Hoff, 1985	solvent: Dichloromethane; MS

C₁₀MnO₁₀Re (solution) + Iodine (solution) = (solution) + (solution)

By formula: C₁₀MnO₁₀Re (solution) + I₂ (solution) = C₅IO₅Re (solution) + C₅IMnO₅ (solution)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-55.7 ± 3.0	kcal/mol	PC	Harel and Adamson, 1986	solvent: Cyclohexane; MS

C₈H₅MoNaO₃ (solution) + Iodine (cr) = C₈H₅IMoO₃ (solution) + (cr)

By formula: C₈H₅MoNaO₃ (solution) + I₂ (cr) = C₈H₅IMoO₃ (solution) + INa (cr)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-31.8 ± 1.3	kcal/mol	RSC	Nolan, López de la Vega, et al., 1986	solvent: Tetrahydrofuran; MS

= + Iodine

By formula: C₂F₄I₂ = C₂F₄ + I₂

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	16.6 ± 0.5	kcal/mol	Eqk	Wu, Pickard, et al., 1975	gas phase; Spectrophotometery at 298.15°K; ALS

2 + Iodine = 2 +

By formula: 2C₃H₈S + I₂ = 2HI + C₆H₁₄S₂

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-29.85	kcal/mol	Cm	Sunner, 1955	liquid phase; solvent: Ethanol/water(90/10); ALS

2 + Iodine = 2 +

By formula: 2C₅H₁₂S + I₂ = 2HI + C₁₀H₂₂S₂

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-29.85	kcal/mol	Cm	Sunner, 1955	liquid phase; solvent: Ethanol/water(90/10); ALS

+ Iodine = 2 +

By formula: C₄H₁₀S₂ + I₂ = 2HI + C₄H₈S₂

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-29.45	kcal/mol	Cm	Sunner, 1955	liquid phase; solvent: Ethanol/water(90/10); ALS

+ Iodine = 2 +

By formula: C₈H₁₆O₂S₂ + I₂ = 2HI + C₈H₁₄O₂S₂

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-26.20	kcal/mol	Cm	Sunner, 1955	liquid phase; solvent: Ethanol/water(90/10); ALS

C₂₂H₃₆Zr (solution) + 2 Iodine (solution) = C₂₀H₃₀I₂Zr (solution) + 2 (solution)

By formula: C₂₂H₃₆Zr (solution) + 2I₂ (solution) = C₂₀H₃₀I₂Zr (solution) + 2CH₃I (solution)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-70.00 ± 0.60	kcal/mol	RSC	Schock and Marks, 1988	solvent: Toluene; MS

+ Iodine = 2 +

By formula: C₃H₈S₂ + I₂ = 2HI + C₃H₆S₂

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-25.75	kcal/mol	Cm	Sunner, 1955	liquid phase; solvent: Ethanol/water(90/10); ALS

C₁₂H₁₆Zr (solution) + 2 Iodine (solution) = C₁₀H₁₀I₂Zr (solution) + 2 (solution)

By formula: C₁₂H₁₆Zr (solution) + 2I₂ (solution) = C₁₀H₁₀I₂Zr (solution) + 2CH₃I (solution)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-69.60 ± 0.60	kcal/mol	RSC	Schock and Marks, 1988	solvent: Toluene; MS

C₂₂H₃₀O₂Zr (solution) + Iodine (solution) = C₂₀H₃₀I₂Zr (solution) + 2 (solution)

By formula: C₂₂H₃₀O₂Zr (solution) + I₂ (solution) = C₂₀H₃₀I₂Zr (solution) + 2CO (solution)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-45.79 ± 0.41	kcal/mol	RSC	Schock and Marks, 1988	solvent: Toluene; MS

C₂₂H₃₆Hf (solution) + 2 Iodine (solution) = C₂₀H₃₀HfI₂ (solution) + 2 (solution)

By formula: C₂₂H₃₆Hf (solution) + 2I₂ (solution) = C₂₀H₃₀HfI₂ (solution) + 2CH₃I (solution)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-63.41 ± 0.79	kcal/mol	RSC	Schock and Marks, 1988	solvent: Toluene; MS

C₃₇H₃₀ClIrO₃P₂S (solution) + Iodine (solution) = C₃₇H₃₀ClI₂IrOP₂ (solution) + (solution)

By formula: C₃₇H₃₀ClIrO₃P₂S (solution) + I₂ (solution) = C₃₇H₃₀ClI₂IrOP₂ (solution) + O₂S (solution)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-24.59 ± 0.1	kcal/mol	RSC	Drago, Nozari, et al., 1979	solvent: Benzene; MS

+ = + Iodine

By formula: HI + C₇H₇I = C₇H₈ + I₂

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-7.8 ± 1.1	kcal/mol	Cm	Graham, Nichol, et al., 1955	liquid phase; solvent: p-Xylene; ALS

+ 2 = 2 + Iodine

By formula: H₂ + 2CH₃I = 2CH₄ + I₂

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-30.0 ± 0.6	kcal/mol	Chyd	Carson, Carter, et al., 1961	liquid phase; solvent: Ether; ALS

C₂₀H₃₂Zr (solution) + Iodine (solution) = C₂₀H₃₀I₂Zr (solution) + (g)

By formula: C₂₀H₃₂Zr (solution) + I₂ (solution) = C₂₀H₃₀I₂Zr (solution) + H₂ (g)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-73.90 ± 0.79	kcal/mol	RSC	Schock and Marks, 1988	solvent: Toluene; MS

C₂₀H₃₂Hf (solution) + Iodine (solution) = C₂₀H₃₀HfI₂ (solution) + (g)

By formula: C₂₀H₃₂Hf (solution) + I₂ (solution) = C₂₀H₃₀HfI₂ (solution) + H₂ (g)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-70.89 ± 0.69	kcal/mol	RSC	Schock and Marks, 1988	solvent: Toluene; MS

C₁₆H₁₀O₆W₂ (cr) + Iodine (solution) = 2C₈H₅IO₃W (solution)

By formula: C₁₆H₁₀O₆W₂ (cr) + I₂ (solution) = 2C₈H₅IO₃W (solution)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-34.99 ± 0.91	kcal/mol	RSC	Landrum and Hoff, 1985	solvent: Dichloromethane; MS

C₁₆H₁₀Mo₂O₆ (cr) + Iodine (solution) = 2C₈H₅IMoO₃ (solution)

By formula: C₁₆H₁₀Mo₂O₆ (cr) + I₂ (solution) = 2C₈H₅IMoO₃ (solution)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-31.8 ± 1.0	kcal/mol	RSC	Landrum and Hoff, 1985	solvent: Dichloromethane; MS

(solution) + Iodine (solution) = 2 (solution)

By formula: C₁₀Mn₂O₁₀ (solution) + I₂ (solution) = 2C₅IMnO₅ (solution)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-44.9 ± 2.0	kcal/mol	PC	Harel and Adamson, 1986	solvent: Cyclohexane; MS

+ Iodine = ( • Iodine )

By formula: I^- + I₂ = (I^- • I₂)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	24.0	kcal/mol	N/A	Downs and Adams, 1973	gas phase; from Δ_rH(f); M

+ 2 = 2 + Iodine

By formula: H₂ + 2C₂H₅I = 2C₂H₆ + I₂

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-21.2 ± 0.80	kcal/mol	Chyd	Ashcroft, Carson, et al., 1965	liquid phase; ALS

2 + = C₆H₁₄Hg + 2 Iodine

By formula: 2C₃H₇I + HgI₂ = C₆H₁₄Hg + 2I₂

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	57.92 ± 0.46	kcal/mol	Cm	Mortimer, Pritchard, et al., 1952	liquid phase; ALS

2 + = C₆H₁₄Hg + 2 Iodine

By formula: 2C₃H₇I + HgI₂ = C₆H₁₄Hg + 2I₂

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	51.56 ± 0.58	kcal/mol	Cm	Mortimer, Pritchard, et al., 1952	liquid phase; ALS

+ = + Iodine

By formula: HI + CH₃IS = CH₄S + I₂

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-2.88 ± 0.54	kcal/mol	Eqk	Shum and Benson, 1983	gas phase; ALS

+ Iodine = +

By formula: C₃H₆O + I₂ = HI + C₃H₅IO

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	12.1 ± 1.2	kcal/mol	Eqk	Solly, Golden, et al., 1970	gas phase; ALS

Iodine + = +

By formula: I₂ + CBrF₃ = CF₃I + BrI

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	9.55 ± 0.03	kcal/mol	Eqk	Lord, Goy, et al., 1967	gas phase; ALS

Gas phase ion energetics data

Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Constants of diatomic molecules, References, Notes

Data evaluated as indicated in comments:
L - Sharon G. Lias

Data compiled as indicated in comments:
LL - Sharon G. Lias and Joel F. Liebman
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
B - John E. Bartmess

View reactions leading to I₂⁺ (ion structure unspecified)

Quantity	Value	Units	Method	Reference	Comment
IE (evaluated)	9.3074 ± 0.0002	eV	N/A	N/A	L

Electron affinity determinations

EA (eV)	Method	Reference	Comment
2.5240 ± 0.0050	LPES	Zanni, Taylor, et al., 1997	B
2.52 ± 0.10	NBIE	Auerbach, Baeda, et al., 1973	B
2.42 ± 0.20	Endo	Hughes, Lifschitz, et al., 1973	B
2.58 ± 0.10	Endo	Chupka, Berkowitz, et al., 1971	B
2.60 ± 0.10	EIAE	DeCorpo and Franklin, 1971	From CHI₃; B
2.40 ± 0.10	NBIE	Moutinho, Aten, et al., 1971	B
2.33004	ECD	Ayala, Wentworth, et al., 1981	Vertical Detachment Energy: 1.7 eV; B
1.722 ± 0.050	NBIE	Hubers, Kleyn, et al., 1976	Stated electron affinity is the Vertical Detachment Energy; B

Ionization energy determinations

IE (eV)	Method	Reference	Comment
9.3074 ± 0.0002	TE	Cockett, Donovan, et al., 1996	LL
9.3074 ± 0.0002	TE	Cockett, Goode, et al., 1995	LL
9.33	PE	Carlson, Gerard, et al., 1988	LL
9.29 ± 0.05	PI	Grade and Rosinger, 1985	LBLHLM
9.3 ± 0.2	EI	Grade and Rosinger, 1985	LBLHLM
9.3 ± 0.2	EI	Grade and Rosinger, 1984	LBLHLM
9.3 ± 0.2	EI	Grade, Rosinger, et al., 1984	LBLHLM
9.3 ± 0.05	EI	Hoareau, Cabaud, et al., 1981	LLK
9.5	EI	Pittermann and Weil, 1980	LLK
9.311 ± 0.002	PE	Higginson, Lloyd, et al., 1973	LLK
9.22 ± 0.01	PE	Potts and Price, 1971	LLK
~9.37	PI	Dibeler, Walker, et al., 1971	LLK
9.3995 ± 0.0012	S	Venkateswarlu, 1970	RDSH
9.331	PI	Myer and Samson, 1970	RDSH
9.356	PE	Kimura, Katsumata, et al., 1981	Vertical value; LLK
9.34	PE	Cornford, Frost, et al., 1971	Vertical value; LLK

Appearance energy determinations

Ion	AE (eV)	Other Products	Method	Reference	Comment
I⁺	8.8 ± 0.2	I^-	EI	Grade and Rosinger, 1985	LBLHLM
I⁺	11.94 ± 0.15	I	PI	Grade and Rosinger, 1985	LBLHLM
I⁺	8.83 ± 0.07	I^-	PI	Grade and Rosinger, 1985	LBLHLM
I⁺	8.9 ± 0.2	I^-	EI	Grade and Rosinger, 1984	LBLHLM
I⁺	8.8 ± 0.2	I^-	EI	Grade, Rosinger, et al., 1984	LBLHLM
I⁺	13.0	I	EI	Pittermann and Weil, 1980	LLK
I⁺	8.922 ± 0.013	I^-	PI	Myer and Samson, 1970	RDSH
I⁺	8.95 ± 0.02	I^-	PI	Morrison, Hurzeler, et al., 1960	RDSH
I⁺	8.83 ± 0.02	I^-	PI	Watanabe, 1957	RDSH

Constants of diatomic molecules

Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, References, Notes

Data compiled by: Klaus P. Huber and Gerhard H. Herzberg

Data collected through January, 1977

Symbols used in the table of constants
Symbol	Meaning
State	electronic state and / or symmetry symbol
T_e	minimum electronic energy (cm^-1)
ω_e	vibrational constant – first term (cm^-1)
ω_ex_e	vibrational constant – second term (cm^-1)
ω_ey_e	vibrational constant – third term (cm^-1)
B_e	rotational constant in equilibrium position (cm^-1)
α_e	rotational constant – first term (cm^-1)
γ_e	rotation-vibration interaction constant (cm^-1)
D_e	centrifugal distortion constant (cm^-1)
β_e	rotational constant – first term, centrifugal force (cm^-1)
r_e	internuclear distance (Å)
Trans.	observed transition(s) corresponding to electronic state
ν₀₀	position of 0-0 band (units noted in table)

Diatomic constants for ¹²⁷I₂
State	T_e	ω_e	ω_ex_e	ω_ey_e	B_e	α_e	γ_e	D_e	β_e	r_e	Trans.	ν₀₀
The absorption spectrum from 450000 to 870000 cm^-1 (55.8 to 107.9 eV) at low resolution has been described by Myer and Samson, 1970. It corresponds to excitation from 4d shell to various unfilled orbitals.
↳Comes, Nielsen, et al., 1973
The absorption spectrum in the VUV region at high resolution has most recently been photographed by Venkateswarlu, 1970 who gives an extensive table of observed features in the region 56500 - 75800 cm^-1. Most of the bands are assigned to extended Rydberg series converging to a common limit at 75814 cm^-1 (9.400 eV), a smaller number to fragments of series converging to 80895 cm^-1 (10.03 eV). The limits are assumed to correspond to v=0 of X ² Π_g, 3/2 and 1/2, respectively, of I₂⁺; see, however, 1. Several of the progressions observed in absorption Venkateswarlu, 1970 appear to correspond to emission bands recorded by Haranath and Rao, 1958 under medium resolution in the region 56000 - 68000 cm^-1 and classified by them as belonging to twelve systems. See also Cordes, 1935 Myer and Samson, 1970*.
↳Haranath and Rao, 1958; missing citation
I	(51973) 2	112.4 H	0.70₅	0.004							I → (B) 2 R	36197 H
I	↳Venkateswarlu, 1951; Verma, 1959; Mulliken, 1971
(H)	(46063)	103.7 H	0.09₅								(H → B) 3 R	30283 H
(H)	↳Verma, 1959; Mulliken, 1971
State	T_e	ω_e	ω_ex_e	ω_ey_e	B_e	α_e	γ_e	D_e	β_e	r_e	Trans.	ν₀₀
F (¹Σ_u⁺) 6	47217.8	95.95₅ H	0.3623							(3.6) 4	F ↔ X 5 R	47158.6 H
F (¹Σ_u⁺) 6	↳Verma, 1959; Mulliken, 1971; missing citation
F'	45230	93.4 H	0.6								F' → X 7 R	45169 H
F'	↳Haranath and Rao, 1958
G' (³Π_1g) 9	(42300) 8										G' ← A
G' (³Π_1g) 9	↳Skorko, 1933; Mulliken, 1971
E ³Π_o+g 9	41411.4	101.59 H	0.238₀							(3.65)	E → B 10 R	25630.5 H
E ³Π_o+g 9	↳Haranath and Rao Prasada, 1960; Mulliken, 1971; Wieland, Tellinghuisen, et al., 1972
State	T_e	ω_e	ω_ex_e	ω_ey_e	B_e	α_e	γ_e	D_e	β_e	r_e	Trans.	ν₀₀
D ¹Σ_u⁺ 13	(40679)	104.41 H	0.2343 11	0.00045							D ↔ X 12 R	(40624)
D ¹Σ_u⁺ 13	↳missing citation; Mulliken, 1971; Mulliken, 1971
G ³Π_2g 9	(40300) 14										G ← A' 15
G ³Π_2g 9	↳Skorko, 1933; Mulliken, 1971
C ³Σ_1u⁺ 13	16										C ← X
C ³Σ_1u⁺ 13	↳Kortum and Friedheim, 1947; Mathieson and Rees, 1956; Mulliken, 1971
B" ¹Π_1u 19	17										B" ↔ X 18
B" ¹Π_1u 19	↳Oldman, Sander, et al., 1971; Tellinghuisen, 1973; Brown and Burns, 1974
State	T_e	ω_e	ω_ex_e	ω_ey_e	B_e	α_e	γ_e	D_e	β_e	r_e	Trans.	ν₀₀
B' ³Π_0-u 19	20
B ³Π_0+u 19	15769.01	125.69₇ Z	0.764₂ 21 22		0.02903₉ 23 24	0.000158₂ 25 22		5.4₃E-9 26	0.3₀E-9	3.024₇	B ↔ X 18 27 28 R	15724.57 29 Z
B ³Π_0+u 19	↳Barrow and Yee, 1973; missing citation; Wei and Tellinghuisen, 1974
A ³Π_1u 19	(11888)	(44.0) 30 H	(1.0)		30						A ← X 31 R	(11803) 30
A ³Π_1u 19	↳Brown, 1931; Tellinghuisen, 1973
A' ³Π_2u 19	(10100) 32
X ¹Σ_g⁺	0	214.50₂ 33 Z	0.614₇ 33		0.03737₂ 33 34	0.000113₈ 33		4.2₅E-9 35	3.2E-10	2.666₃ 36
X ¹Σ_g⁺	↳Kiefer and Bernstein, 1972; Williams, Rousseau, et al., 1974

Notes

From the photoelectron spectrum Potts and Price, 1971, Higginson, Lloyd, et al., 1973; adiabatic potential established by temperature variation. The same method yields 9.953 eV for the ionization potential to ²Π_1/2g(v=0). Neither result agrees with the values obtained by Venkateswarlu, 1970 from Rydberg series, i.e. 9.400 and 10.03 eV. The discrepancy could be understood if the Rydberg series were to correspond to v'=3, but the absence of series with v' = 0, 1, 2 would still be puzzling.

Weak emission bands in the presence of foreign gases, 2785-2731 . T_e is based on the assumption that the lower state is the B state, but Mulliken, 1971, has suggested that instead it may be the D state leading to T_e ~ 76872 cm^-1 Mulliken, 1971.

Strong emission bands in the presence of foreign gases, 3460 - 3015 Angstroms. It is by no means certain that the lower state has been correctly identified as the B state. Mulliken, 1971, suggests that the bands arise from the transition G → A'.

From the intensity distribution and Franck-Condon principle Mulliken, 1971, Wieland, Tellinghuisen, et al., 1972.

In emission in electric discharges in the presence of foreign gases, 2740 - 2490 . Also observed for ¹²⁹ I₂, confirming the vibrational numbering. Emission bands in the region 2240 - 1950 Angstroms are assigned by Haranath and Rao, 1958, to a separate system (called H → X), with v₀₀ = 48072 and w ~ 79. It seems, however, possible that these bands belong to F → X.

Configuration...σ_g²π_u³π_g³σ_u².

The analysis of this fairly extensive system [2400 - 2240 , called E → X by Haranath and Rao, 1958] is not yet supported by isotope studies, nor is it seen in absorption.

Suggested upper state of high temperature absorption "continuum" shortward of 3263 (30640 cm^-1)

Configuration...σ_gπ_u⁴π_g³σ_u².

Emission bands in the presence of foreign gases, 4400 - 4000 . Also observed for ¹²⁹I₂, confirming the vibrational numbering. The E → B fluorescence spectrum following two-photon absorption Rousseau and Williams, 1974, consists of transitions both to the discrete and to the continuous part of B, the latter giving rise to diffuse bands ("structured" continuum) Tellinghuisen, 1975. From a comparison of the calculated with the observed intensity distribution Tellinghuisen, 1975, obtains the potential function of E as well as the variation of the transition moment with r. The lifetime of E → B is 27 ns Rousseau, 1975 confirming that this is an allowed transition and that the E state is ³Π_0+g.

The v' numbering is uncertain and, therefore, the vibrational constants are subject to change.

The system includes the absorption bands of Pringsheim and Rosen, 1928, Kimura and Miyanishi, 1929, Cordes, 1935, remeasured by Nobs and Wieland, 1966. It also includes the resonance series of Verma, 1960 in the region 1830 - 2370 which arise from very high vibrational levels (v' ~ 195), of the D state excited by the 1830 atomic line of iodine. The system further includes the diffuse emission bands in the region 2500 - 5000 with a characteristic group near 3250 [McLennan bands McLennan, 1913]. The diffuse bands have been recognized by Mulliken, 1971, to correspond to transitions from D to the continuum of X [Condon diffraction bands, see also Tellinghuisen, 1974]. Earlier summaries Mathieson and Rees, 1956, Haranath and Rao, 1958, Venkateswarlu, 1970 gave an electronic state at T_e = 51427.9 with ω_e = 169.41, ω_ex_e = 0.941, ω_ey_e = +0.0022 which was to represent the Cordes absorption bands from 1950 to 1795 Cordes, 1935. Following Mulliken, 1971, Mulliken, 1971, we consider these bands as part of D ← X.

Configuration . . . σ_gπ_u⁴π_g⁴σ_u.

Suggested upper state of high temperature absorption "continuum" shortward of 3427 (29170 cm^-1)

The G →A' transition has been observed to lase strongly when mixtures of HI or CF₃I or CH₃I with argon (1000 - 4000 torr), are excited by a pulsed high current electron beam Hays, Hoffman, et al., 1976. See also H → B footnote 3.

Repulsive state from ²P_3/2 + ²P_1/2 responsible for a weak but broad absorption continuum with maximum at 2700 (37000 cm^-1). 38

Repulsive state from ²P_3/2 + ²P_3/2, responsible for absorption continuum with maximum at 20050 cm^-1 and for the predissociation of B ³Π_0+u.

f values based on magnetic circular dichroism spectra have been estimated as 0.0018 (B"←X) and 0.009 (B ←X) and have been compared with earlier results Brith, Rowe, et al., 1975. For a comparison of theoretical and observed intensities in the B → X resonance series see Zare, 1964.

Configuration . . . σ_g²π_u⁴π_g³σ_u.

Repulsive state from ²P_3/2 + ²P_3/2. The previous assignment of B' as the state responsible for the magnetic field induced predissociation of B is now in doubt; See 23.

-0.00178(v +1/2)³ - 0.0000738(v+1/2)⁴ + 0.00000103(v+1/2)⁵, from levels with 4≤v≤50 Barrow and Yee, 1973.

Somewhat different constants, valid for 4≤v≤77, are given by Wei and Tellinghuisen, 1974, T_e = 15768.32, ω_e = 126.165, ω_ex_e = 0.8673, ..., B_e = 0.028939, α_e = 0.0001204, ... (using calculated D_v values); see also Brown, Burns, et al., 1973, Tellinghuisen, 1976. RKR potential curve Barrow and Yee, 1973. For a discussion of the long-range potential and ΔG, B_v values near the dissociation limit see LeRoy and Bernstein, 1971, LeRoy, 1972, Barrow and Yee, 1973, Le Roy, 1973, Yee, 1973, LeRoy, 1974.

Collision induced predissociation of the B state missing citation; magnetic field induced predissociation Degenkolb, Steinfeld, et al., 1969, Capelle and Broida, 1972, Chapman and Bunker, 1972; spontaneous predissociation Tellinghuisen, 1972; hyperfine predissociation Broyer, Vigue, et al., 1976. The purely radiative lifetime Brewer and Tellinghuisen, 1972, Tellinghuisen, 1972, Broyer, Vigue, et al., 1976, increases smoothly from τ= 0.91 μs at v=7 to approximately τ= 10 μs at the highest observed levels. The measured lifetimes Brewer and Tellinghuisen, 1972, missing citation, Capelle and Broida, 1973, Keller, Broyer, et al., 1973, Paisner and Wallenstein, 1974, Broyer, Vigue, et al., 1975 are considerably reduced by spontaneous predissociation due to rotational and hyperfine mixing with B" ¹Π_1u, the latter leading to differences in lifetime between ortho and para levels Broyer, Vigue, et al., 1976. Only near v=12 and above v~50 are the actual lifetimes close to the purely radiative ones. The magnetic field-induced predissociation of B ³Π_0+u was previously assumed to be caused by B' ³Π_0-u, and a potential function for this latter state was derived from magnetic quenching data Chapman and Bunker, 1972, Child, 1973. The recent observation, however, of a quantum interference effect between magnetic and spontaneous predissociations Broyer, Vigue, et al., 1973, Vigue, Broyer, et al., 1974, Vigue, Broyer, et al., 1975 has established that the magnetic predissociation, too, is produced by the B" ¹Π_1u state.

g_J varies from -0.059 at low v to -5.4₅ μ_N near the dissociation limit; from Hanle effect observations Broyer and Lehmann, 1972, Broyer, Lehmann, et al., 1975, Gouedard, Broyer, et al., 1976, Gouedard, Broyer, et al., 1976, 2. See also Wallenstein, Paisner, et al., 1974.

-3.3₆E-7(v+1/2)² - 4.7₈E-8(v+1/2)³ + 3.2₆E-10(v+1/2)⁴, from levels with 4≤v≤77 Barrow and Yee, 1973.

For v ≤ 10 Barrow and Yee, 1973. D_v increases rapidly above v=20; for more details see Brown, Burns, et al., 1973, Wei and Tellinghuisen, 1974.

The continuum joining onto the discrete bands is overlapped by the B"← X continuum. A resolution of these two continua and the A ←X continuum was given by Tellinghuisen, 1973,. See also Tellinghuisen, 1973, 2.

The hyperfine structure of several lines has been observed by various high resolution laser techiques; electric quadrupole, magnetic octupole, and other magnetic hfs constants have been evaluated Hanes and Dahlstrom, 1969, Kroll, 1969, Hansch, Levenson, et al., 1971, Hanes, Lapierre, et al., 1971, Sorem, Levenson, et al., 1971, Levenson and Schawlow, 1972, Sorem, Hansch, et al., 1972, Youmans, Hackel, et al., 1973, Ruben, Kukolich, et al., 1973, Bunker and Hanes, 1974, missing citation; similar analyses for ¹²⁹I₂ and ^127,129I₂ Tesic and Pao, 1975.

Extrapolated from data with v' ≥ 4. The vibrational numbering, changed Steinfeld, Zare, et al., 1965, by 1 from the previous table in MOLSPEC 1, has been confirmed by isotope studies Brown and James, 1965.

Tellinghuisen, 1973, suggests that the v'=4 numbering of Brown, 1931, may have to be raised substantially. Preliminary results of a rotational analysis Ashby, 1975, of nine bands in the A ←X, v"=5 progression and of three bands in the v"=4 progression indicate that w' ~ 57.5 Ashby, 1975, w'x' ~ 1.85 Ashby, 1975, B'(for the lowest analyzed level) = 0.02375 Ashby, 1975, α' ~ 0.0005 Ashby, 1975.

The continuum joining onto the discrete bands has been studied by many investigators, most recently by Tellinghuisen, 1973, who derives an f value of f= 0.00062 Tellinghuisen, 1973; see also Brith, Rowe, et al., 1975.

Suggested as lower state of high temperature absorption bands near 3427 Mulliken, 1971 Mulliken, 1971.

These constants Barrow and Yee, 1973, represent the levels v=0-5; Wei and Tellinghuisen, 1974, for v=0-6, give ω_e = 214.582, ω_ex_e = 0.6243, B_e = 0.037363, α_e = 0.0001145 using calculated D_v values. On the basis of the resonance series of Rank and Baldwin, 1951, Rank and Rao, 1964 and Verma, 1960, LeRoy, 1970 has given polynomial formulae for G(v), B_v, and D_v valid up to v = 82; ω_e = 214.548, ω_ex_e = 0.6163 , ...B_e = 0.037395, α_e = 0.0001244, ... ,D_e = 4.54E-9, β_e = 0.017E-9;... The most accurate constants for v = 0 were derived Gerstenkorn, Luc, et al., 1977 from the analysis by means of Fourier transform spectroscopy of the B←X, 30-0 bands: B₀ = 0.037311₅, D₀ = 4.5₅E-9, H₀ = -0.76E-15. The vibrational levels of the ground state have been observed up to v = 84 [D → X resonance series Verma, 1960], i.e. to within 400 cm^-1 of the dissociation limit. The levels v" = 98...115 originally reported by Verma, 1960, were found to be due to an NO impurity Verma and LeRoy, 1974. As a consequence the RKR potential function of Verma, 1960, must be corrected at high v. The RKR curves of Zare, 1964 and LeRoy, 1970 extend only to v = 82 and are unaffected by this correction. 35 see 33.

g_J(v=0, J=12,14)=9.l3E-4 μ_N Solarz and Levy, 1972 from non-linear level crossing.

missing note

Raman sp. 39

From the convergence of the vibrational levels in the B ³Π_0+u state Barrow, Broyd, et al., 1973, Barrow and Yee, 1973.

Nature of the upper state (1_u) and of the dissociation products confirmed by photofragment spectroscopy Clear and Wilson, 1973.

High resolution resonance Raman spectra of I₂ vapor up to the eleventh overtone (12-0). Raman spectra in rare gas matrices Howard and Andrews, 1974.

References

Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, Constants of diatomic molecules, Notes

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Nichol, R.J.; Ubbelohde, A.R., A thermochemical evaluation of bond strengths in some carbon compounds. part II. Bond strengths based on the reaction CH₃I + HI = CH₄ + I₂, J. Am. Chem. Soc., 1952, 415-421. [all data]

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Notes

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Symbols used in this document:

AE	Appearance energy
EA	Electron affinity
IE (evaluated)	Recommended ionization energy
S°_{gas,1 bar}	Entropy of gas at standard conditions (1 bar)
Δ_fH°_gas	Enthalpy of formation of gas at standard conditions
Δ_rG°	Free energy of reaction at standard conditions
Δ_rH°	Enthalpy of reaction at standard conditions

Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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