Pentane, 1-bromo-

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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.

Data compiled by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Δfgas-31.02 ± 0.46kcal/molCcrBjellerup, 1961 

Condensed 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.

Data compiled as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Δfliquid-40.72 ± 0.35kcal/molCcrBjellerup, 1961ALS
Quantity Value Units Method Reference Comment
Δcliquid-805.30 ± 0.34kcal/molCcrBjellerup, 1961ALS
Quantity Value Units Method Reference Comment
liquid97.220cal/mol*KN/ADeese, 1931Extrapolation below 100 K, 56.82 J/mol*K.; DH

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
52.51298.15Shehatta, 1993DH
41.80206.6Kushner, Crowe, et al., 1950T = 122 to 207 K. Value is unsmoothed experimental datum.; DH
41.011290.7Deese, 1931T = 96 to 291 K. Value is unsmoothed experimental datum.; DH

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:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
AC - William E. Acree, Jr., James S. Chickos
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing
CAL - James S. Chickos, William E. Acree, Jr., Joel F. Liebman, Students of Chem 202 (Introduction to the Literature of Chemistry), University of Missouri -- St. Louis

Quantity Value Units Method Reference Comment
Tboil399. ± 10.KAVGN/AAverage of 9 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus185.2KN/AKushner, Crowe, et al., 1950, 2Uncertainty assigned by TRC = 0.2 K; TRC
Tfus184.8KN/ABoord, Greenlee, et al., 1946Uncertainty assigned by TRC = 5. K; TRC
Tfus178.48KN/AMair, 1932Uncertainty assigned by TRC = 0.2 K; TRC
Tfus185.1KN/ADeese, 1931, 2Uncertainty assigned by TRC = 0.2 K; TRC
Quantity Value Units Method Reference Comment
Δvap9.85 ± 0.09kcal/molAVGN/AAverage of 6 values; Individual data points

Reduced pressure boiling point

Tboil (K) Pressure (atm) Reference Comment
294.20.013Weast and Grasselli, 1989BS

Enthalpy of vaporization

ΔvapH (kcal/mol) Temperature (K) Method Reference Comment
8.368402.9N/AMajer and Svoboda, 1985 
9.80308.A,ESTStephenson and Malanowski, 1987Based on data from 293. - 443. K. See also Li and Rossini, 1961 and Dykyj, 1972.; AC

Enthalpy of fusion

ΔfusH (kcal/mol) Temperature (K) Reference Comment
2.7402185.1Kushner, Crowe, et al., 1950DH
3.435185.1Domalski and Hearing, 1996AC
3.4331185.1Deese, 1931DH

Entropy of fusion

ΔfusS (cal/mol*K) Temperature (K) Reference Comment
14.8185.1Kushner, Crowe, et al., 1950DH
18.55185.1Domalski and Hearing, 1996CAL
18.55185.1Deese, 1931DH

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:


Henry's Law 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: Rolf Sander

Henry's Law constant (water solution)

kH(T) = H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 K)))
H = Henry's law constant for solubility in water at 298.15 K (mol/(kg*bar))
d(ln(kH))/d(1/T) = Temperature dependence constant (K)

H (mol/(kg*bar)) d(ln(kH))/d(1/T) (K) Method Reference Comment
0.050 QN/A missing citation give several references for the Henry's law constants but don't assign them to specific species.

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 evaluated as indicated in comments:
L - Sharon G. Lias

Data compiled as indicated in comments:
LL - Sharon G. Lias and Joel F. Liebman
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

Quantity Value Units Method Reference Comment
IE (evaluated)10.10 ± 0.01eVN/AN/AL

Ionization energy determinations

IE (eV) Method Reference Comment
10.01ESTLuo and Pacey, 1992LL
10.09PEBrogli and Heilbronner, 1971LLK
10.10 ± 0.02PIWatanabe, Nakayama, et al., 1962RDSH

IR Spectrum

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Data compiled by: Coblentz Society, Inc.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director


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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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.
Origin Japan AIST/NIMC Database- Spectrum MS-NW-2069
NIST MS number 228706

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Gas Chromatography

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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

Kovats' RI, non-polar column, isothermal

View large format table.

Column type Active phase Temperature (C) I Reference Comment
CapillaryHP-10.809.7Wang, Liu, et al., 200530. m/0.25 mm/0.25 μm
CapillaryHP-110.810.2Wang, Liu, et al., 200530. m/0.25 mm/0.25 μm
CapillaryHP-120.813.Wang, Liu, et al., 200530. m/0.25 mm/0.25 μm
CapillaryHP-130.810.9Wang, Liu, et al., 200530. m/0.25 mm/0.25 μm
CapillaryHP-140.808.5Wang, Liu, et al., 200530. m/0.25 mm/0.25 μm
CapillaryHP-150.807.7Wang, Liu, et al., 200530. m/0.25 mm/0.25 μm
CapillaryHP-160.806.5Wang, Liu, et al., 200530. m/0.25 mm/0.25 μm
PackedC78, Branched paraffin130.833.8Dallos, Sisak, et al., 2000He; Column length: 3.3 m
PackedC78, Branched paraffin130.832.7Reddy, Dutoit, et al., 1992Chromosorb G HP; Column length: 3.3 m
PackedApolane130.834.Dutoit, 1991Column length: 3.7 m
PackedSqualane100.840.Evans and Newton, 1976N2, Chromosorb G; Column length: 2. m
PackedSqualane100.840.Evans and Newton, 1976N2, Chromosorb G; Column length: 2. m
PackedSqualane100.840.Evans and Newton, 1976N2, Chromosorb G; Column length: 2. m
PackedApolane70.817.7Riedo, Fritz, et al., 1976He, Chromosorb; Column length: 2.4 m
PackedApiezon L100.840.Brown, Chapman, et al., 1968N2, DCMS-treated Chromosorb W; Column length: 2.3 m
PackedApiezon L150.859.Brown, Chapman, et al., 1968N2, DCMS-treated Chromosorb W; Column length: 2.3 m
PackedSE-30175.830.Casteignau and Villessot, 1968Column length: 3. m
PackedApiezon L130.848.von Kováts, 1958Celite (40:60 Gewichtsverhaltnis)

Kovats' RI, polar column, isothermal

View large format table.

Column type Active phase Temperature (C) I Reference Comment
PackedCarbowax 20M100.1068.Castello and D'Amato, 1985He, Chromosorb W AW DMCS; Column length: 3. m
PackedCarbowax 20M125.1058.Castello and D'Amato, 1985He, Chromosorb W AW DMCS; Column length: 3. m
PackedCarbowax 20M75.1044.Castello and D'Amato, 1985He, Chromosorb W AW DMCS; Column length: 3. m
PackedCarbowax 20M175.1091.Casteignau and Villessot, 1968Column length: 3. m

Van Den Dool and Kratz RI, non-polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillarySE-54835.Weber, 198625. m/0.31 mm/0.17 μm, H2, 2. K/min; Tstart: 35. C

Van Den Dool and Kratz RI, non-polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-1823.Peng, 200015. m/0.53 mm/1. μm, He; Program: 40C(3min) => 8C/min => 200(1min) => 5C/min => 300C(25min)

Van Den Dool and Kratz RI, polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-Wax1055.Peng, 200015. m/0.53 mm/1. μm, He, 40. C @ 3. min, 5. K/min, 220. C @ 30. min
CapillaryHP-Wax1052.Peng, 200015. m/0.53 mm/1. μm, He, 40. C @ 3. min, 5. K/min, 220. C @ 30. min

Normal alkane RI, non-polar column, isothermal

View large format table.

Column type Active phase Temperature (C) I Reference Comment
CapillaryApiezon L130.836.Arruda, Junkes, et al., 2008 

Normal alkane RI, non-polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryOV-101822.Dimov and Milina, 1989H2, 2. K/min; Column length: 50. m; Column diameter: 0.32 mm; Tstart: 40. C; Tend: 280. C

Normal alkane RI, non-polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryOV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc.819.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified
PackedApiezon L843.6Keiko, Prokop'ev, et al., 1972Program: not specified
PackedSqualane830.0Keiko, Prokop'ev, et al., 1972Program: not specified

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-Wax1042.Peng, Yang, et al., 1991Program: not specified

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, NIST Free Links, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Bjellerup, 1961
Bjellerup, L., Heats of combustion and formation of the 1-bromoalkanes from C4 through C8, Acta Chem. Scand., 1961, 15, 231-241. [all data]

Deese, 1931
Deese, R.F., Jr., Thermal energy studies. IV. Comparison of continuous and discontinuous methods of measuring heat capacities. Heat capacities of some alphatic bromides, J. Am. Chem. Soc., 1931, 53, 3673-3683. [all data]

Shehatta, 1993
Shehatta, I., Heat capacity at constant pressure of some halogen compounds, Thermochim. Acta, 1993, 213, 1-10. [all data]

Kushner, Crowe, et al., 1950
Kushner, L.M.; Crowe, R.W.; Smyth, C.P., The heat capacities and dielectric constants of some alkyl halides in the solid state, J. Am. Chem. Soc., 1950, 72, 1091-1098. [all data]

Kushner, Crowe, et al., 1950, 2
Kushner, L.M.; Crowe, R.W.; Smyth, C.P., The Heat Capacity and Dielectric Constants of Some Alkyl Halides in the Solid State, J. Am. Chem. Soc., 1950, 72, 1091. [all data]

Boord, Greenlee, et al., 1946
Boord, C.E.; Greenlee, K.W.; Perilstein, W.L., The Synthesis, Purification and Prop. of Hydrocarbons of Low Mol. Weight, Am. Pet. Inst. Res. Proj. 45, Eighth Annu. Rep., Ohio State Univ., June 30, 1946. [all data]

Mair, 1932
Mair, B.J., The Synthesis, Purification, and Certain Physical Constants of the Normal Hydrocarbons from Pentane to Dodecane, of n-Amyl Bromide and of n-Nonyl Bromide, J. Res. Natl. Bur. Stand. (U. S.), 1932, 9, 457. [all data]

Deese, 1931, 2
Deese, R.F., Thermal energy studies: IV comparison of continuous and discontinuous methods of measuring heat capacities heat capacities of some aliphatic bromides, J. Am. Chem. Soc., 1931, 53, 3673. [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]

Majer and Svoboda, 1985
Majer, V.; Svoboda, V., Enthalpies of Vaporization of Organic Compounds: A Critical Review and Data Compilation, Blackwell Scientific Publications, Oxford, 1985, 300. [all data]

Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw, Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2 . [all data]

Li and Rossini, 1961
Li, J.C.M.; Rossini, F.D., Vapor Pressures and Boiling Points of the l-Fluoroalkanes, l-Chloroalkanes, l-Bromoalkanes, and l-Iodoalkanes, C 1 to C 20 ., J. Chem. Eng. Data, 1961, 6, 2, 268-270, https://doi.org/10.1021/je60010a025 . [all data]

Dykyj, 1972
Dykyj, J., Petrochemia, 1972, 12, 1, 13. [all data]

Domalski and Hearing, 1996
Domalski, Eugene S.; Hearing, Elizabeth D., Heat Capacities and Entropies of Organic Compounds in the Condensed Phase. Volume III, J. Phys. Chem. Ref. Data, 1996, 25, 1, 1, https://doi.org/10.1063/1.555985 . [all data]

Luo and Pacey, 1992
Luo, Y.-R.; Pacey, P.D., Effects of alkyl substitution on ionization energies of alkanes and haloalkanes and on heats of formation of their molecular cations. Part 2. Alkanes and chloro-, bromo- and iodoalkanes, Int. J. Mass Spectrom. Ion Processes, 1992, 112, 63. [all data]

Brogli and Heilbronner, 1971
Brogli, F.; Heilbronner, E., The competition between spin orbit coupling and conjugation in alkyl halides and its repercussion on their photoelectron spectra, Helv. Chim. Acta, 1971, 54, 1423. [all data]

Watanabe, Nakayama, et al., 1962
Watanabe, K.; Nakayama, T.; Mottl, J., Ionization potentials of some molecules, J. Quant. Spectry. Radiative Transfer, 1962, 2, 369. [all data]

Wang, Liu, et al., 2005
Wang, Y.; Liu, J.; Li, N.; Shi, G.; Jiang, G.; Ma, W., Preliminary study of the retention behavior for different compounds using cryogenic chromatography at different initial temperatures, Microchem. J., 2005, 81, 2, 184-190, https://doi.org/10.1016/j.microc.2005.02.003 . [all data]

Dallos, Sisak, et al., 2000
Dallos, A.; Sisak, A.; Kulcsár, Z.; Kováts, E., Pair-wise interactions by gas chromatography VII. Interaction free enthalpies of solutes with secondary alcohol groups, J. Chromatogr. A, 2000, 904, 2, 211-242, https://doi.org/10.1016/S0021-9673(00)00908-0 . [all data]

Reddy, Dutoit, et al., 1992
Reddy, K.S.; Dutoit, J.-Cl.; Kovats, E. sz., Pair-wise interactions by gas chromatography. I. Interaction free enthalpies of solutes with non-associated primary alcohol groups, J. Chromatogr., 1992, 609, 1-2, 229-259, https://doi.org/10.1016/0021-9673(92)80167-S . [all data]

Dutoit, 1991
Dutoit, J., Gas chromatographic retention behaviour of some solutes on structurally similar polar and non-polar stationary phases, J. Chromatogr., 1991, 555, 1-2, 191-204, https://doi.org/10.1016/S0021-9673(01)87179-X . [all data]

Evans and Newton, 1976
Evans, M.B.; Newton, R., Inverse gas chromatography in the study of polymer degradation. Part I. Oxidation of squalene as a model for the oxidative degradation of natural rubber, Chromatographia, 1976, 9, 11, 561-566, https://doi.org/10.1007/BF02275963 . [all data]

Riedo, Fritz, et al., 1976
Riedo, F.; Fritz, D.; Tarján, G.; Kováts, E.Sz., A tailor-made C87 hydrocarbon as a possible non-polar standard stationary phase for gas chromatography, J. Chromatogr., 1976, 126, 63-83, https://doi.org/10.1016/S0021-9673(01)84063-2 . [all data]

Brown, Chapman, et al., 1968
Brown, I.; Chapman, I.L.; Nicholson, G.J., Gas chromatography of polar solutes in electron acceptor stationary phases, Aust. J. Chem., 1968, 21, 5, 1125-1141, https://doi.org/10.1071/CH9681125 . [all data]

Casteignau and Villessot, 1968
Casteignau, G.; Villessot, D., Identification par chromatographie en phase gaseuse de composés difonctionnels insaturés. I. Synthèse et indices de rétention, Bull. Soc. Chim. Fr., 1968, 9, 3893-3903. [all data]

von Kováts, 1958
von Kováts, E., 206. Gas-chromatographische Charakterisierung organischer Verbindungen. Teil 1: Retentionsindices aliphatischer Halogenide, Alkohole, Aldehyde und Ketone, Helv. Chim. Acta, 1958, 41, 7, 1915-1932, https://doi.org/10.1002/hlca.19580410703 . [all data]

Castello and D'Amato, 1985
Castello, G.; D'Amato, G., Gas Chromatography Separation and Identification of Linear and Branched-Chain Alkyl Bromides, J. Chromatogr., 1985, 324, 363-371, https://doi.org/10.1016/S0021-9673(01)81335-2 . [all data]

Weber, 1986
Weber, L., Utilization of the Sadtler standard RI system in micropollution analyses, J. Hi. Res. Chromatogr. Chromatogr. Comm., 1986, 9, 8, 446-451, https://doi.org/10.1002/jhrc.1240090806 . [all data]

Peng, 2000
Peng, C.T., Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index, J. Chromatogr. A, 2000, 903, 1-2, 117-143, https://doi.org/10.1016/S0021-9673(00)00901-8 . [all data]

Arruda, Junkes, et al., 2008
Arruda, A.C.S.; Junkes, B. da.S.; Souza, E.S.; Yunes, R.A.; Heizen, V.E.F., Semi-Emlirical Topological Index to Predict Properties of Halogenated Aliphatic Compounds, J. Chemometrics, 2008, 22, 3-4, 186-194, https://doi.org/10.1002/cem.1121 . [all data]

Dimov and Milina, 1989
Dimov, N.; Milina, R., Precalculation of gas chromatographic retention indices of linear 1-halogenoalkanes, J. Chromatogr., 1989, 463, 159-164, https://doi.org/10.1016/S0021-9673(01)84464-2 . [all data]

Waggott and Davies, 1984
Waggott, A.; Davies, I.W., Identification of organic pollutants using linear temperature programmed retention indices (LTPRIs) - Part II, 1984, retrieved from http://dwi.defra.gov.uk/research/completed-research/reports/dwi0383.pdf. [all data]

Keiko, Prokop'ev, et al., 1972
Keiko, V.V.; Prokop'ev, B.V.; Kuz'menko, L.P.; Kalinina, N.A.; Modonov, V.B., The use of an additive scheme of calculation of the indices of retention in gas-liquid chromatography communication. 3. Some regularities in the manifestation of the inductive effect, Izv. Akad. Nauk Kaz. SSR Ser. Khim., 1972, 12, 2629-2633. [all data]

Peng, Yang, et al., 1991
Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 1991, 586, 1, 85-112, https://doi.org/10.1016/0021-9673(91)80028-F . [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, NIST Free Links, References