1-Propyne, 3-iodo-


Gas phase ion energetics data

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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 MethodReferenceComment
C3H3+10.50IEIHolmes and Lossing, 1979 

IR Spectrum

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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

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IR spectrum
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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

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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)

This IR spectrum is from the Coblentz Society's evaluated infrared reference spectra collection.


Mass spectrum (electron ionization)

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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

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Mass spectrum
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Additional Data

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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

All mass spectra in this site (plus many more) are available from the NIST/EPA/NIH Mass Spectral Library. Please see the following for information about the library and its accompanying search program.


Vibrational and/or electronic energy levels

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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. OV14)
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. OV7)
a 15 CCC deform 314  C 314 VW liq.

Source: Shimanouchi, 1972

Notes

VSVery strong
SStrong
MMedium
WWeak
VWVery weak
bBroad
OVOverlapped by band indicated in parentheses.
C3~6 cm-1 uncertainty
D6~15 cm-1 uncertainty
E15~30 cm-1 uncertainty

References

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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

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