1-Propyne, 3-bromo-


Phase change 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: Robert L. Brown and Stephen E. Stein

Quantity Value Units Method Reference Comment
Tboil361. to 363.KN/AFarchan Laboratories, 1990 
Tboil362.2KN/AWeast and Grasselli, 1989 

Reduced pressure boiling point

Tboil (K) Pressure (bar) Reference
306.20.173Weast and Grasselli, 1989

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

Ionization energy determinations

IE (eV) Method Reference Comment
10.48EIHolmes and Lossing, 1979 
10.43PEAndreocci, Bitchev, et al., 1979Vertical value
10.47PEBotter, Gounelle, et al., 1977Vertical value

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C3H3+10.88BrEIHolmes 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: NIST Mass Spectrometry Data Center, William E. Wallace, director

Gas Phase Spectrum

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IR spectrum
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Additional Data

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Owner NIST Standard Reference Data Program
Collection (C) 2018 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin Sadtler Research Labs Under US-EPA Contract
State gas

This IR spectrum is from the NIST/EPA Gas-Phase Infrared Database .


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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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.
Origin Japan AIST/NIMC Database- Spectrum MS-NW-4404
NIST MS number 230378

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.


UV/Visible 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: Victor Talrose, Alexander N. Yermakov, Alexy A. Usov, Antonina A. Goncharova, Axlexander N. Leskin, Natalia A. Messineva, Natalia V. Trusova, Margarita V. Efimkina

Spectrum

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UVVis spectrum
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Additional Data

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Source Perkampus and Braunschweig, 1966
Owner INEP CP RAS, NIST OSRD
Collection (C) 2007 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin INSTITUTE OF ENERGY PROBLEMS OF CHEMICAL PHYSICS, RAS
Source reference RAS UV No. 19925
Instrument Zeiss PMQ II
Boiling point 82-85

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 3305 p liq.
a' 2 CH2 s-str 2976  C 2976 W gas 2958 p liq.
a' 3 C≡C str 2138  D 2138 VW gas 2125 p liq.
a' 4 CH2 scis 1431  C 1431 W gas 1425 dp liq.
a' 5 CH2 wag 1218  C 1218 S gas 1214 p liq.
a' 6 C-C str 961  C 961 M gas 962 p liq.
a' 7 CH bend 652  C 652 VS solid solid
a' 8 CBr str 621  C 621 S gas 618 p liq.
a' 9 CCBr deform 399  C 399 solid solid 399 p liq.
a' 10 CCC deform 168  C 168 p liq.
a 11 CH2 a-str 3006  C 3006 solid solid 3008 p liq.
a 12 CH2 twist 1152  D 1152 VW gas 1146 liq.
a 13 CH2 rock 866  D 866 dp liq.
a 14 CH bend 637  C 637 S gas
a 15 CCC deform 314  C 314 dp liq.

Source: Shimanouchi, 1972

Notes

VSVery strong
SStrong
MMedium
WWeak
VWVery weak
pPolarized
dpDepolarized
C3~6 cm-1 uncertainty
D6~15 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.

Farchan Laboratories, 1990
Farchan Laboratories, Research Chemicals Catalog, Farchan Laboratories, Gainesville, FL, 1990, 91. [all data]

Weast and Grasselli, 1989
CRC Handbook of Data on Organic Compounds, 2nd Editon, Weast,R.C and Grasselli, J.G., ed(s)., CRC Press, Inc., Boca Raton, FL, 1989, 1. [all data]

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]

Andreocci, Bitchev, et al., 1979
Andreocci, M.V.; Bitchev, P.; Carusi, P.; Furlani, A., Valence shell photoionization spectra of some substituted hydroxy-acetylenes. A tentative correlation with their cyclotrimerization reactions, J. Electron Spectrosc. Relat. Phenom., 1979, 16, 25. [all data]

Botter, Gounelle, et al., 1977
Botter, R.; Gounelle, Y.; Henry, Y.; Jullien, J.; Menes, F.; Solgadi, D., Photoelectron spectra of halogeno-3-propynes (XCH2≡CH) and halogeno- methylcyanides (XCH2C≡N) and comments on the attribution of fluorine IP, J. Electron Spectrosc. Relat. Phenom., 1977, 10, 393. [all data]

Perkampus and Braunschweig, 1966
Perkampus, H.-H.; Braunschweig, T.H., UV atlas of organik compounds, 1966, 1, A2/1. [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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