Home Symbol which looks like a small house Up Solid circle with an upward pointer in it

Phosphorus pentafluoride


Gas phase thermochemistry data

Go To: Top, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, NIST Free Links, 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
Deltafgas-1594.41kJ/molReviewChase, 1998Data last reviewed in December, 1969
Quantity Value Units Method Reference Comment
gas,1 bar300.80J/mol*KReviewChase, 1998Data 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 (J/mol*K)
    H° = standard enthalpy (kJ/mol)
    S° = standard entropy (J/mol*K)
    t = temperature (K) / 1000.

View plot Requires a JavaScript / HTML 5 canvas capable browser.

View table.

Temperature (K) 298. - 1100.1100. - 6000.
A 55.27064132.3391
B 187.06370.387382
C -171.7833-0.078501
D 56.058070.005440
E -1.108380-7.103344
F -1621.518-1654.467
G 312.8142429.3244
H -1594.409-1594.409
ReferenceChase, 1998Chase, 1998
Comment Data last reviewed in December, 1969 Data last reviewed in December, 1969

Phase change data

Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, NIST Free Links, 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:
BS - Robert L. Brown and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Tboil188.3KN/APCR Inc., 1990BS

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
17.2184.QMLinke and Rohrmann, 1937Based on data from 179. - 189. K.; AC

Reaction thermochemistry data

Go To: Top, Gas phase thermochemistry data, Phase change data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, NIST Free Links, 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:
B - John E. Bartmess
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.

Individual Reactions

Fluorine anion + Phosphorus pentafluoride = (Fluorine anion bullet Phosphorus pentafluoride)

By formula: F- + F5P = (F- bullet F5P)

Quantity Value Units Method Reference Comment
Deltar329. ± 14.kJ/molTDAsAleshina, Borshchevskii, et al., 1996gas phase; The discrepancy with Larson and McMahon, 1985 is discussed but not resolved.; value altered from reference due to conversion from electron convention to ion convention; B
Deltar360. ± 42.kJ/molIMRELarson and McMahon, 1985gas phase; These relative affinities are ca. 10 kcal/mol weaker than threshold values (see Wenthold and Squires, 1995) for donors greater than ca. 27 kcal/mol in free energy. This discrepancy has not yet been resolved, though the stronger value appears preferable.; B,M
Deltar423. ± 33.kJ/molTherMallouk, Rosenthal, et al., 1984gas phase; Fluoride affinities from this method appear to be consistently about 10 kcal/mol too bound; B
Quantity Value Units Method Reference Comment
Deltar310. ± 42.kJ/molIMRELarson and McMahon, 1985gas phase; These relative affinities are ca. 10 kcal/mol weaker than threshold values (see Wenthold and Squires, 1995) for donors greater than ca. 27 kcal/mol in free energy. This discrepancy has not yet been resolved, though the stronger value appears preferable.; B

Gas phase ion energetics data

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Ion clustering data, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, NIST Free Links, 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:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
B - John E. Bartmess

Electron affinity determinations

EA (eV) Method Reference Comment
0.75 ± 0.15IMRBMiller, Miller, et al., 1994B

Ionization energy determinations

IE (eV) Method Reference Comment
15.54PEGoodman, Dewar, et al., 1973Vertical value; LLK
15.6PECox, Evans, et al., 1972Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
F4P+14.98FEINeskovic, Miletic, et al., 1983LBLHLM

Ion clustering data

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, NIST Free Links, 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:
B - John E. Bartmess
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. Searches may be limited to ion clustering reactions. A general reaction search form is also available.

Clustering reactions

Fluorine anion + Phosphorus pentafluoride = (Fluorine anion bullet Phosphorus pentafluoride)

By formula: F- + F5P = (F- bullet F5P)

Quantity Value Units Method Reference Comment
Deltar329. ± 14.kJ/molTDAsAleshina, Borshchevskii, et al., 1996gas phase; The discrepancy with Larson and McMahon, 1985 is discussed but not resolved.; value altered from reference due to conversion from electron convention to ion convention; B
Deltar360. ± 42.kJ/molIMRELarson and McMahon, 1985gas phase; These relative affinities are ca. 10 kcal/mol weaker than threshold values (see Wenthold and Squires, 1995) for donors greater than ca. 27 kcal/mol in free energy. This discrepancy has not yet been resolved, though the stronger value appears preferable.; B,M
Deltar423. ± 33.kJ/molTherMallouk, Rosenthal, et al., 1984gas phase; Fluoride affinities from this method appear to be consistently about 10 kcal/mol too bound; B
Quantity Value Units Method Reference Comment
Deltar310. ± 42.kJ/molIMRELarson and McMahon, 1985gas phase; These relative affinities are ca. 10 kcal/mol weaker than threshold values (see Wenthold and Squires, 1995) for donors greater than ca. 27 kcal/mol in free energy. This discrepancy has not yet been resolved, though the stronger value appears preferable.; B

Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, Vibrational and/or electronic energy levels, NIST Free Links, 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.

Mass spectrum
For Zoom
1.) Enter the desired X axis range (e.g., 100, 200)
2.) Check here for automatic Y scaling
3.) Press here to zoom

Additional Data

View image of digitized spectrum (can be printed in landscape orientation).

View spectrum image in SVG format.

Download spectrum in JCAMP-DX format.

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 A.Pleshkova, Nesmeyanov Inst.Org.Elem.Cpds, Moscow
NIST MS number 306133

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

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), NIST Free Links, 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:   D3h     Symmetry Number sigma = 6


 Sym.   No   Approximate   Selected Freq.  Infrared   Raman   Comments 
 Species   type of mode   Value   Rating   Value  Phase  Value  Phase

a1' 1 PF3 s-str 816  B 816 p gas
a1' 2 PF2 s-str 648  C 648 p gas
a2 3 PF2 a-str 947  B 946.6 VS gas
a2 4 PF3 op-deform 575  B 575.1 M gas
e' 5 PF3 d-str 1024  B 1024 VS gas 1029 gas
e' 6 PF3 d-deform 533  B 532.5 M gas 535 dp gas
e' 7 PF bend 174  C 174 dp gas
e 8 PF bend 520  C 520 dp gas

Source: Shimanouchi, 1972

Notes

VSVery strong
MMedium
pPolarized
dpDepolarized
B1~3 cm-1 uncertainty
C3~6 cm-1 uncertainty

References

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, NIST Free Links, 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]

PCR Inc., 1990
PCR Inc., Research Chemicals Catalog 1990-1991, PCR Inc., Gainesville, FL, 1990, 1. [all data]

Linke and Rohrmann, 1937
Linke, R.; Rohrmann, W., Z. Phys. Chem. Abt. B, 1937, 35, 256. [all data]

Aleshina, Borshchevskii, et al., 1996
Aleshina, V.E.; Borshchevskii, Ya.; Korobov, V.M.; Sidorov, L.N., The Enthalpy of Addition of the Fluorine Anion to the BF3 and PF5 Molecules, Russ. J. Phys. Chem., 1996, 70, 1085. [all data]

Larson and McMahon, 1985
Larson, J.W.; McMahon, T.B., Fluoride and chloride affinities of the main group oxides, fluorides, oxofluorides, and alkyls. Quantitative scales of lewis acidities from ICR halide exchange equilibria, J. Am. Chem. Soc., 1985, 107, 766. [all data]

Wenthold and Squires, 1995
Wenthold, P.G.; Squires, R.R., Bond dissociation energies of F2(-) and HF2(-). A gas-phase experimental and G2 theoretical study, J. Phys. Chem., 1995, 99, 7, 2002, https://doi.org/10.1021/j100007a034 . [all data]

Mallouk, Rosenthal, et al., 1984
Mallouk, T.E.; Rosenthal, G.L.; Muller, G.; Brusasco, R.; Bartlett, N., Fluoride ion affinities of GeF4 and BF4 from thermodynamic and structural data for (SF2)2GeF6, ClO2GeF5, and ClO2BF4, Inorg. Chem., 1984, 23, 3167. [all data]

Miller, Miller, et al., 1994
Miller, T.M.; Miller, A.E.S.; Viggiano, A.A.; Morris, R.A.; Paulson, J.F., Negative ion reactions with PF5 and the electron affinity of PF5, J. Chem. Phys., 1994, 100, 10, 7200, https://doi.org/10.1063/1.466918 . [all data]

Goodman, Dewar, et al., 1973
Goodman, D.W.; Dewar, M.J.R.; Schweiger, J.R.; Cowley, A.H., The photoelectron spectrum of phosphorus pentafluoride, Chem. Phys. Lett., 1973, 21, 474. [all data]

Cox, Evans, et al., 1972
Cox, P.A.; Evans, S.; Orchard, A.F.; Richardson, N.V.; Roberts, P.J., Simple quantitative molecular orbital methods used in connection with photoelectron spectroscopy, Faraday Discuss. Chem. Soc., 1972, 54, 26. [all data]

Neskovic, Miletic, et al., 1983
Neskovic, O.; Miletic, M.; Veljkovic, M.; Golobocantin, D.; Zmbov, K.F., Ionization and fragmentation of phosphorous oxyfluoride by electron impact, Int. J. Mass Spectrom. Ion Processes, 1983, 47, 141. [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 thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, NIST Free Links, References