Calcium monochloride
- Formula: CaCl
- Molecular weight: 75.531
- IUPAC Standard InChI: InChI=1S/Ca.ClH/h;1H/q+1;/p-1
- IUPAC Standard InChIKey: WGPMOVAPQPJDDK-UHFFFAOYSA-M
- CAS Registry Number: 15606-71-0
- Chemical structure:
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Gas phase thermochemistry data
Go To: Top, Gas phase ion energetics data, Constants of diatomic molecules, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | -104.60 | kJ/mol | Review | Chase, 1998 | Data last reviewed in June, 1970 |
| Quantity | Value | Units | Method | Reference | Comment |
| S°gas,1 bar | 241.50 | J/mol*K | Review | Chase, 1998 | Data last reviewed in June, 1970 |
Gas Phase Heat Capacity (Shomate Equation)
Cp° = 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
Cp = heat capacity (J/mol*K)
H° = standard enthalpy (kJ/mol)
S° = standard entropy (J/mol*K)
t = temperature (K) / 1000.
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| Temperature (K) | 298. to 6000. |
|---|---|
| A | 38.47247 |
| B | -1.065063 |
| C | 0.490771 |
| D | -0.003362 |
| E | -0.239129 |
| F | -116.8328 |
| G | 287.0128 |
| H | -104.6000 |
| Reference | Chase, 1998 |
| Comment | Data last reviewed in June, 1970 |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, Constants of diatomic molecules, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data evaluated as indicated in comments:
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
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
View reactions leading to CaCl+ (ion structure unspecified)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| IE (evaluated) | 5.86 ± 0.07 | eV | N/A | N/A | L |
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 5.5 ± 0.3 | EI | Lau and Hildenbrand, 1990 | LL |
| 5.86 ± 0.07 | EVAL | Belyaev, Gotkis, et al., 1990 | LL |
| 5.61 ± 0.13 | CI | Meyer, Schulze, et al., 1984 | LBLHLM |
| 6.01 ± 0.10 | EI | Hildenbrand, 1970 | RDSH |
| 5.6 ± 0.5 | EI | Hildenbrand, 1970, 2 | RDSH |
| 5.5 ± 0.5 | EI | Zmbov, 1969 | RDSH |
Constants of diatomic molecules
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: Klaus P. Huber and Gerhard H. Herzberg
Data collected through July, 1976
| Symbol | Meaning |
|---|---|
| State | electronic state and / or symmetry symbol |
| Te | minimum electronic energy (cm-1) |
| ωe | vibrational constant – first term (cm-1) |
| ωexe | vibrational constant – second term (cm-1) |
| ωeye | vibrational constant – third term (cm-1) |
| Be | rotational constant in equilibrium position (cm-1) |
| αe | rotational constant – first term (cm-1) |
| γe | rotation-vibration interaction constant (cm-1) |
| De | centrifugal distortion constant (cm-1) |
| βe | rotational constant – first term, centrifugal force (cm-1) |
| re | internuclear distance (Å) |
| Trans. | observed transition(s) corresponding to electronic state |
| ν00 | position of 0-0 band (units noted in table) |
| State | Te | ωe | ωexe | ωeye | Be | αe | γe | De | βe | re | Trans. | ν00 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| G (2Δ) | 36712 | 434.0 HQ | 1.1 | G → A V | 20580 HQ | |||||||
| ↳Schutte, 1954 | ||||||||||||
| 36708 | 434.0 HQ | 1.1 | G → A V | 20645 HQ | ||||||||
| ↳Schutte, 1954 | ||||||||||||
| F (2Π) | 35700 | 432.5 H | 0.8 | 0.06 | F → B V | 18884 H | ||||||
| ↳Schutte, 1954 | ||||||||||||
| F (2Σ) | 35676 | 432.5 H | 0.8 | 0.06 | F → B V | 18859 H | ||||||
| ↳Schutte, 1954 | ||||||||||||
| F → A V | 19567 H | |||||||||||
| ↳Schutte, 1954 | ||||||||||||
| F → A V | 19612 H | |||||||||||
| ↳Schutte, 1954 | ||||||||||||
| State | Te | ωe | ωexe | ωeye | Be | αe | γe | De | βe | re | Trans. | ν00 |
| E (2Σ) | 34266.4 | 413.3 | 1.68 | E → B V | 17439.8 H | |||||||
| ↳Khanna and Dubey, 1973 | ||||||||||||
| E ← X V | 34288.1 | |||||||||||
| ↳Harrington, 1942 | ||||||||||||
| D (2Σ) | 31107.8 | 423.4 | 1.61 | D ← X V | 31134.5 | |||||||
| ↳Harrington, 1942 | ||||||||||||
| C 2Πr | 26574.6 | [333.86] Z | 1.4 H | 0.14305 | 0.000747 | 0.000000102 | 2.5160 | C ← X 1 R | 26557.80 Z | |||
| ↳Walters and Barratt, 1928; Parker, 1935; Morgan and Barrow, 1960 | ||||||||||||
| 26498.9 | 336.0 H | 1.4 H | [0.14216] 2 | 0.000000102 | 2.5160 | C ← X 1 R | 26481.82 Z | |||||
| ↳Walters and Barratt, 1928; Parker, 1935; Morgan and Barrow, 1960 | ||||||||||||
| State | Te | ωe | ωexe | ωeye | Be | αe | γe | De | βe | re | Trans. | ν00 |
| B 2Σ+ | 16849.4 | 366.7 3 H | 1.43 | 4 | B ↔ X 5 6 V | 16847.6 H | ||||||
| ↳Walters and Barratt, 1928; Asundi, 1935; Parker, 1935; missing citation | ||||||||||||
| A 2Π | 16163.2 | 372.3 H | 1.2 7 | -0.05 | A ↔ X 8 V | 16164.3 HQ | ||||||
| ↳Walters and Barratt, 1928; Asundi, 1935; Parker, 1935 | ||||||||||||
| 16093.7 | 372.3 H | 1.2 7 | -0.05 | A ↔ X 8 V | 16094.8 HQ | |||||||
| ↳Walters and Barratt, 1928; Asundi, 1935; Parker, 1935 | ||||||||||||
| X 2Σ+ | 0 | [367.53] Z | 1.31 H | 0.15195 | 0.000783 | 1 | 2.439 | |||||
Notes
| 1 | Radiative lifetime τ(2Π3/2,v=0)=25.0 ns Dagdigian, Cruse, et al., 1974. |
| 2 | Λ-type doubling Morgan and Barrow, 1960. |
| 3 | Recalculated from the heads of the 0-0 sequence of B-X, using for the ground state the constants given in the Table. In good agreement with constants derived from E-B. |
| 4 | The predissociation above v=15 reported by Hellwege, 1936 is not compatible with a dissociation energy of more than 4 eV. |
| 5 | Radiative lifetime τ(v=0)=38.2 ns Dagdigian, Cruse, et al., 1974. |
| 6 | Double heads on account of ρ-type doubling in the upper state. The constants refer to the short-wavelength head. |
| 7 | Average of the constants from F-A and G-A. Considerably different constants are obtained from A-X owing to large head-origin separations. |
| 8 | Radiative lifetime τ(v=2)=28.9 ns Dagdigian, Cruse, et al., 1974. |
| 9 | Thermochemical value (mass-spectrom.) Zmbov, 1969, Hildenbrand, 1970, 2; in good agreement with flame photometric results Gurvich, Ryabova, et al., 1973, Ryabova, Khitrov, et al., 1972. |
References
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Constants of diatomic molecules, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Chase, 1998
Chase, M.W., Jr.,
NIST-JANAF Themochemical Tables, Fourth Edition,
J. Phys. Chem. Ref. Data, Monograph 9, 1998, 1-1951. [all data]
Lau and Hildenbrand, 1990
Lau, K.H.; Hildenbrand, D.L.,
High-temperature equilibrium studies of the gaseous thorium chlorides,
J. Chem. Phys., 1990, 92, 6124. [all data]
Belyaev, Gotkis, et al., 1990
Belyaev, V.N.; Gotkis, I.S.; Lebedeva, N.L.; Krasnov, K.S.,
Ionization potentials of MX molecules (M = Ca, Sr, Ba; X = F, Cl, Br, I, OH, O),
Russ. J. Phys. Chem., 1990, 64, 773. [all data]
Meyer, Schulze, et al., 1984
Meyer, H.-J.; Schulze, T.; Ross, U.,
Molecular beam study of the chemi-ionization in the reactive scattering of Ca and Sr with Cl2 and Br2 at collision energies C(c.m.)<4.5 eV,
Chem. Phys., 1984, 90, 185. [all data]
Hildenbrand, 1970
Hildenbrand, D.L.,
Electron impact studies of the IIA metal chlorides,
Intern. J. Mass Spectrom. Ion Phys., 1970, 4, 75. [all data]
Hildenbrand, 1970, 2
Hildenbrand, D.L.,
Dissociation energies and chemical bonding in the alkaline-earth chlorides from mass spectrometric studies,
J. Chem. Phys., 1970, 52, 5751. [all data]
Zmbov, 1969
Zmbov, K.F.,
Mass spectrometric determination of the dissociation energies of calcium and barium chlorides,
Chem. Phys. Lett., 1969, 4, 191. [all data]
Schutte, 1954
Schutte, M.B.,
Uber das Bandenspektrum des Calciumchlorids,
Z. Naturforsch. A, 1954, 9, 891. [all data]
Khanna and Dubey, 1973
Khanna, L.K.; Dubey, V.S.,
An inter-combination system in the emission spectrum of CaCl molecule due to E2Σ-B2Σ transition,
Indian J. Pure Appl. Phys., 1973, 11, 510. [all data]
Harrington, 1942
Harrington,
Dissertation, University of California, California, 1942, 0. [all data]
Walters and Barratt, 1928
Walters, O.H.; Barratt, S.,
The alkaline earth halide spectra and their origin,
Proc. R. Soc. London A, 1928, 118, 120. [all data]
Parker, 1935
Parker, A.E.,
Band systems of MgCl, CaCl, and SrCl,
Phys. Rev., 1935, 47, 349. [all data]
Morgan and Barrow, 1960
Morgan, E.; Barrow, R.F.,
Rotational analysis of the C2Π - X2Σ+ system of CaCl,
Nature (London), 1960, 185, 754. [all data]
Asundi, 1935
Asundi, R.K.,
The band systems and structure of CaCl,
Proc. Indian Acad. Sci. Sect. A, 1935, 1, 830. [all data]
Dagdigian, Cruse, et al., 1974
Dagdigian, P.J.; Cruse, H.W.; Zare, R.N.,
Radiative lifetimes of the alkaline earth monohalides,
J. Chem. Phys., 1974, 60, 2330. [all data]
Hellwege, 1936
Hellwege, K.-H.,
Zur kenntnis der bandenspektren von CaF und CaCl,
Z. Phys., 1936, 100, 644. [all data]
Gurvich, Ryabova, et al., 1973
Gurvich, L.V.; Ryabova, V.G.; Khitrov, A.N.,
Determination of dissociation energies of alkaline-earth chlorides, bromides and hydroxides by flame photometry,
Faraday Symp. Chem. Soc., 1973, 8, 83. [all data]
Ryabova, Khitrov, et al., 1972
Ryabova, V.G.; Khitrov, A.N.; Gurvich, L.V.,
Spectrophotometric determination of the dissociation energies of molecules. III. CaCl, CaCl2, CaOH, CaOHCl, BaCl, BaCl2, BaOH, BaOHCl,
High Temp. Engl. Transl., 1972, 10, 669, In original 744. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Constants of diatomic molecules, References
- Symbols used in this document:
IE (evaluated) Recommended ionization energy S°gas,1 bar Entropy of gas at standard conditions (1 bar) ΔfH°gas Enthalpy of formation of gas at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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