1-Propyne, 3-iodo-
- Formula: C3H3I
- Molecular weight: 165.9604
- IUPAC Standard InChI: InChI=1S/C3H3I/c1-2-3-4/h1H,3H2
- IUPAC Standard InChIKey: WGCICQJXVYFFCA-UHFFFAOYSA-N
- CAS Registry Number: 659-86-9
- 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: Propargyl iodide; Propyne, 3-iodo-; 3-Iodo-1-propyne; 3-Iodopropyne
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Gas phase ion energetics data
Go To: Top, Vibrational and/or electronic energy levels, 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: Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C3H3+ | 10.50 | I | EI | Holmes and Lossing, 1979 |
Vibrational and/or electronic energy levels
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.
Data compiled by: Takehiko Shimanouchi
Symmetry: Cs Symmetry Number σ = 1
| Sym. | No | Approximate | Selected Freq. | Infrared | Raman | Comments | ||||
|---|---|---|---|---|---|---|---|---|---|---|
| Species | type of mode | Value | Rating | Value | Phase | Value | Phase | |||
| a' | 1 | CH str | 3335 | C | 3335 S | gas | ||||
| a' | 2 | CH2 s-str | 2958 | C | 2958 | solid solid | 2957 VS | liq. | ||
| a' | 3 | C≡C str | 2130 | C | 2130 C | solid solid | 2128 VS | liq. | ||
| a' | 4 | CH2 scis | 1423 | C | 1423 W | gas | 1414 | liq. | ||
| a' | 5 | CH2 wag | 1160 | C | 1160 M | gas | 1160 VS | liq. | ||
| a' | 6 | C-C str | 959 | C | 959 W | gas | 964 S | liq. | ||
| a' | 7 | CH bend | 640 | C | 640 S | gas | 650 VW b | liq. | OV(ν14) | |
| a' | 8 | CI str | 570 | C | 570 W | gas | 567 VS | liq. | ||
| a' | 9 | CCI deform | 364 | C | 364 S | liq. | ||||
| a' | 10 | CCC deform | 157 | C | 157 M | |||||
| a | 11 | CH2 a-str | 3008 | D | 3008 | solid solid | 2990 b | |||
| a | 12 | CH2 twist | 1116 | D | 1116 | solid solid | ||||
| a | 13 | CH2 rock | 810 | E | Estimated from corresponding frequencies of other propargyl halides | |||||
| a | 14 | CH bend | 640 | D | 640 S | gas | 650 VW b | liq. | OV(ν7) | |
| a | 15 | CCC deform | 314 | C | 314 VW | liq. | ||||
Source: Shimanouchi, 1972
Notes
| VS | Very strong |
| S | Strong |
| M | Medium |
| W | Weak |
| VW | Very weak |
| b | Broad |
| OV | Overlapped by band indicated in parentheses. |
| C | 3~6 cm-1 uncertainty |
| D | 6~15 cm-1 uncertainty |
| E | 15~30 cm-1 uncertainty |
References
Go To: Top, Gas phase ion energetics data, Vibrational and/or electronic energy levels, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Holmes and Lossing, 1979
Holmes, J.L.; Lossing, F.P.,
The reactivity of [C3H3+] ions; a thermochemical study,
Can. J. Chem., 1979, 57, 249. [all data]
Shimanouchi, 1972
Shimanouchi, T.,
Tables of Molecular Vibrational Frequencies Consolidated Volume II,
J. Phys. Chem. Ref. Data, 1972, 6, 3, 993-1102. [all data]
Notes
Go To: Top, Gas phase ion energetics data, Vibrational and/or electronic energy levels, References
- Symbols used in this document:
AE Appearance energy - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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