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chlorine trifluoride

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Gas phase thermochemistry 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.

Quantity Value Units Method Reference Comment
Deltafgas-158.87kJ/molReviewChase, 1998Data last reviewed in September, 1965
Quantity Value Units Method Reference Comment
gas,1 bar281.59J/mol*KReviewChase, 1998Data last reviewed in September, 1965

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.

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Temperature (K) 298. - 1100.1100. - 6000.
A 60.4035783.01600
B 57.325820.072205
C -54.42296-0.014656
D 18.195250.001015
E -0.827909-2.372190
F -181.7576-190.8749
G 335.2012370.5422
H -158.8661-158.8661
ReferenceChase, 1998Chase, 1998
Comment Data last reviewed in September, 1965 Data last reviewed in September, 1965

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 as indicated in comments:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Kenneth Kroenlein director
AC - William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Tboil285.1KN/AStreng, 1971Uncertainty assigned by TRC = 0.15 K; TRC
Tboil284.9KN/AWendoloski and Barber, 1958Uncertainty assigned by TRC = 0.1 K; TRC
Quantity Value Units Method Reference Comment
Tfus196.94KN/AStreng, 1971Uncertainty assigned by TRC = 0.15 K; TRC
Tfus196.81KN/AWendoloski and Barber, 1958Uncertainty assigned by TRC = 0.08 K; TRC
Quantity Value Units Method Reference Comment
Ttriple196.84KN/AGrisard, Bernhardt, et al., 1951Crystal phase 1 phase; Uncertainty assigned by TRC = 0.08 K; from melting curve in a calorimeter, To = 273.16 K; TRC

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Reference Comment
27.5313.Sako, Horiguchi, et al., 1997Based on data from 299. - 317. K.; AC
28.4288.Grisard, Bernhardt, et al., 1951, 2Based on data from 226. - 303. K.; AC

Antoine Equation Parameters

log10(P) = A − (B / (T + C))
    P = vapor pressure (bar)
    T = temperature (K)

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Temperature (K) A B C Reference Comment
192.8 - 284.74.312821182.409-10.335Stull, 1947Coefficents calculated by NIST from author's data.

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:


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 as indicated in comments:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
B - John E. Bartmess

View reactions leading to ClF3+ (ion structure unspecified)

Electron affinity determinations

EA (eV) Method Reference Comment
>2.40 ± 0.10EIAEBaluev, Nikitin, et al., 1980From ClF5; G3MP2B3 calculations indicate an EA of ca. 3.3 eV; B

Ionization energy determinations

IE (eV) Method Reference Comment
12.65 ± 0.05PEDeKock, Higginson, et al., 1972LLK
13.0 ± 0.2EIIrsa and Friedman, 1958RDSH
13.05 ± 0.05EIDudin, Gorokhov, et al., 1979Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
F2<35>Cl+13.78 ± 0.07FEIDudin, Gorokhov, et al., 1979LLK
ClF2+12.8 ± 0.3FEIIrsa and Friedman, 1958RDSH

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:   C2nu     Symmetry Number sigma = 2


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

a1 1 ClF str 752  C 751 S gas 752.1 S p gas
a1 2 ClF2 s-str 529  C 530 M gas 529.3 VS p gas
a1 3 ClF2 ip-deform 328  C 328 S gas 337 W p gas OV(«nu»6)
a1 3 ClF2 ip-deform 328  C 328 S gas 321 gas
b1 4 ClF2 a-str 702  C 702 VS gas
b1 5 ClF2 ip-deform 442  C 442 W gas 431 W dp gas
b2 6 ClF2 op-deform 328  D 328 S gas OV(«nu»3)

Source: Shimanouchi, 1972

Notes

VSVery strong
SStrong
MMedium
WWeak
pPolarized
dpDepolarized
OVOverlapped by band indicated in parentheses.
C3~6 cm-1 uncertainty
D6~15 cm-1 uncertainty

References

Go To: Top, Gas phase thermochemistry data, Phase change data, Gas phase ion energetics data, 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]

Streng, 1971
Streng, A.G., Miscibility and Compatibility of Some Liquid and Solidified Gases at Low Temperature, J. Chem. Eng. Data, 1971, 16, 357. [all data]

Wendoloski and Barber, 1958
Wendoloski, W.S.; Barber, E.J., Solid-Solid Equilibria of the System Uranium Hexafluoride-Chlorine Trifluroride, J. Phys. Chem., 1958, 62, 750. [all data]

Grisard, Bernhardt, et al., 1951
Grisard, J.W.; Bernhardt, H.A.; Oliver, G.D., Thermal data, vapor pressure and entropy of chlorine tri- fluoride., J. Am. Chem. Soc., 1951, 73, 5725. [all data]

Sako, Horiguchi, et al., 1997
Sako, Takeshi; Horiguchi, Sadashige; Ichimaru, Hiroshi; Nakagawa, Shinsuke, Vapor Pressure of Chlorine Trifluoride from 300 K to 317 K, J. Chem. Eng. Data, 1997, 42, 1, 169-171, https://doi.org/10.1021/je960286g . [all data]

Grisard, Bernhardt, et al., 1951, 2
Grisard, J.W.; Bernhardt, H.A.; Oliver, George D., Thermal Data, Vapor Pressure and Entropy of Chlorine Trifluoride 1, J. Am. Chem. Soc., 1951, 73, 12, 5725-5727, https://doi.org/10.1021/ja01156a069 . [all data]

Stull, 1947
Stull, Daniel R., Vapor Pressure of Pure Substances. Organic and Inorganic Compounds, Ind. Eng. Chem., 1947, 39, 4, 517-540, https://doi.org/10.1021/ie50448a022 . [all data]

Baluev, Nikitin, et al., 1980
Baluev, A.V.; Nikitin, I.M.; Fedorova, L.I.; Rossolovskii, V.Ya., Mass Spectrometric Study of Chlorine Pentafluoride Ionization by Electron Impact, Izv. Akad. Nauk SSR Ser. Khim. 487, 1980. [all data]

DeKock, Higginson, et al., 1972
DeKock, R.L.; Higginson, B.R.; Lloyd, D.R.; Breeze, A.; Cruickshank, D.W.J.; Armstrong, D.R., Photoelectron spectra of halides. V. Experimental theoretical study of the electronic structures of ClF, ClF3, BrF and BrF3, Mol. Phys., 1972, 24, 1059. [all data]

Irsa and Friedman, 1958
Irsa, A.P.; Friedman, L., Mass spectra of halogen fluorides, J. Inorg. Nucl. Chem., 1958, 6, 77. [all data]

Dudin, Gorokhov, et al., 1979
Dudin, A.V.; Gorokhov, L.N.; Baluev, A.V., A study of the electron-impact ionization of chlorine trifluoride and its decomposition products by mass spectrometry, Bull. Acad. Sci. USSR, Div. Chem. Sci., 1979, 11, 2408. [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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