Tetracarbon
- Formula: C4
- Molecular weight: 48.0428
- IUPAC Standard InChI: InChI=1S/C4/c1-3-2-4(1)3
- IUPAC Standard InChIKey: BEMJFDKMIISOFB-UHFFFAOYSA-N
- CAS Registry Number: 12184-80-4
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
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Gas phase thermochemistry data
Go To: Top, 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.
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | 232.00 | kcal/mol | Review | Chase, 1998 | Data last reviewed in December, 1969 |
| Quantity | Value | Units | Method | Reference | Comment |
| S°gas,1 bar | 54.570 | cal/mol*K | Review | Chase, 1998 | Data last reviewed in December, 1969 |
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 (cal/mol*K)
H° = standard enthalpy (kcal/mol)
S° = standard entropy (cal/mol*K)
t = temperature (K) / 1000.
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| Temperature (K) | 298. to 1200. | 1200. to 6000. |
|---|---|---|
| A | 8.333270 | 20.08200 |
| B | 20.15970 | 0.417416 |
| C | -13.30020 | -0.081463 |
| D | 3.304881 | 0.005486 |
| E | -0.111889 | -2.133951 |
| F | 228.3550 | 220.8820 |
| G | 58.57641 | 71.80550 |
| H | 232.0000 | 232.0000 |
| Reference | Chase, 1998 | Chase, 1998 |
| Comment | Data last reviewed in December, 1969 | Data last reviewed in December, 1969 |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry 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 as indicated in comments:
LL - Sharon G. Lias and Joel F. Liebman
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
B - John E. Bartmess
View reactions leading to C4+ (ion structure unspecified)
Electron affinity determinations
| EA (eV) | Method | Reference | Comment |
|---|---|---|---|
| 3.882 ± 0.010 | LPES | Arnold, Bradforth, et al., 1991 | Linear structure for both anion and neutral. Bound state 37.063 kcal/mol up: Zhao, de Beer, et al., 1996; B |
| 3.70 ± 0.10 | LPES | Yang, Taylor, et al., 1989 | EA given is Vertical Detachment Energy. probably linear structure.; B |
| 2.10 ± 0.10 | LPD | Vager, Feldman, et al., 1991 | Cyclic isomer, by Coulomb explosion, Zhao, de Beer, et al., 1996 claims hot ions are the source.; B |
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 12.54 ± 0.35 | PE | Ramathan, Zimmerman, et al., 1993 | LL |
| 12.6 | EI | Drowart, Burns, et al., 1959 | RDSH |
References
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, 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]
Arnold, Bradforth, et al., 1991
Arnold, D.W.; Bradforth, S.E.; Kitsopoulos, T.N.; Neumark, D.M.,
Vibrationally Resolved Spectra of C2-C11 by Anion Photoelectron Spectroscopy,
J. Chem. Phys., 1991, 95, 12, 8753, https://doi.org/10.1063/1.461211
. [all data]
Zhao, de Beer, et al., 1996
Zhao, Y.; de Beer, E.; Xu, C.; Taylor, T.; Neumark, D.M.,
Spectroscopy and Electron Detachment Dynamics of C4-, C6- and C8-,
J. Chem. Phys., 1996, 105, 12, 4905, https://doi.org/10.1063/1.472341
. [all data]
Yang, Taylor, et al., 1989
Yang, S.; Taylor, K.J.; Craycraft, M.J.; Conceicao, J.; Pettiette, C.L.; Cherhnovsky, O.; Smalley, R.E.,
UPS of 2-30 Atom Carbon Clusters: Chains and Rings,
Chem. Phys. Lett., 1989, 144, 5-6, 431, https://doi.org/10.1016/0009-2614(88)87291-9
. [all data]
Vager, Feldman, et al., 1991
Vager, Z.; Feldman, H.; Kella, D.; Malkin, E.; Miklazky, E.; Zajfman, J.; Naaman, R.,
The Structure of Small Carbon Clusters,
Z. Phys. D, 1991, 19, 1-4, 413, https://doi.org/10.1007/BF01448341
. [all data]
Ramathan, Zimmerman, et al., 1993
Ramathan, R.; Zimmerman, J.A.; Eyler, J.R.,
Ionization potentials of small carbon clusters,
J. Chem. Phys., 1993, 98, 7838. [all data]
Drowart, Burns, et al., 1959
Drowart, J.; Burns, R.P.; DeMaria, G.; Inghram, M.G.,
Mass spectrometric study of carbon vapor,
J. Chem. Phys., 1959, 31, 1131. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, References
- Symbols used in this document:
EA Electron affinity 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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