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
- Permanent link for this species. Use this link for bookmarking this species for future reference.
- Information on this page:
- Options:
Gas phase ion energetics data
Go To: Top, IR Spectrum, Mass spectrum (electron ionization), 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 |
IR Spectrum
Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), 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: Coblentz Society, Inc.
Condensed Phase Spectrum
Notice: This spectrum may be better viewed with a Javascript and HTML 5 enabled browser.
Notice: Except where noted, spectra from this collection were measured on dispersive instruments, often in carefully selected solvents, and hence may differ in detail from measurements on FTIR instruments or in other chemical environments. More information on the manner in which spectra in this collection were collected can be found here.
Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.
Additional Data
View scan of original (hardcopy) spectrum.
View image of digitized spectrum (can be printed in landscape orientation).
View spectrum image in SVG format.
Download spectrum in JCAMP-DX format.
| Owner | COBLENTZ SOCIETY Collection (C) 2018 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Origin | DOW CHEMICAL COMPANY |
| Source reference | COBLENTZ NO. 3340 |
| Date | Not specified, most likely prior to 1970 |
| Name(s) | 3-iodo-1-propyne |
| State | SOLUTION (10% CCl4 FOR 3800-1333, 10% CS2 FOR 1333-450 CM-1) |
| Instrument | Not specified, most likely a prism, grating, or hybrid spectrometer. |
| Path length | 0.010 CM, 0.010 CM SPECTRAL CONTAMINATIONS DUE TO CCl4 AROUND 1550 AND CS2 AROUND 760 CM-1 |
| Resolution | 4 |
| Sampling procedure | TRANSMISSION |
| Data processing | DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS) |
Mass spectrum (electron ionization)
Go To: Top, Gas phase ion energetics data, IR Spectrum, 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: NIST Mass Spectrometry Data Center, William E. Wallace, director
Spectrum
Notice: This spectrum may be better viewed with a Javascript and HTML 5 enabled browser.
Additional Data
View image of digitized spectrum (can be printed in landscape orientation).
Due to licensing restrictions, this spectrum cannot be downloaded.
| 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 | 6357 |
Vibrational and/or electronic energy levels
Go To: Top, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), 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, IR Spectrum, Mass spectrum (electron ionization), 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, IR Spectrum, Mass spectrum (electron ionization), 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
- 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.
- Customer support for NIST Standard Reference Data products.