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Hexane, 1-chloro-

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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 by: Eugene S. Domalski and Elizabeth D. Hearing

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference
51.67298.15Shehatta, 1993

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

Quantity Value Units Method Reference Comment
Tboil407.7KN/AWeast and Grasselli, 1989BS
Tboil408.22KN/APaul, Krug, et al., 1988Uncertainty assigned by TRC = 0.08 K; TRC
Tboil408.1KN/AMajer and Svoboda, 1985 
Tboil407.45KN/AMumford and Phillips, 1950Uncertainty assigned by TRC = 0.3 K; TRC
Quantity Value Units Method Reference Comment
Tfus179.15KN/ATimmermans, 1952Uncertainty assigned by TRC = 1.2 K; TRC
Quantity Value Units Method Reference Comment
Tc594.6KN/AMajer and Svoboda, 1985 
Quantity Value Units Method Reference Comment
Deltavap10.2 ± 0.1kcal/molAVGN/AAverage of 6 values; Individual data points

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
8.525408.1N/AMajer and Svoboda, 1985 
9.82334.N/ACabezas, Barcena, et al., 1988Based on data from 319. - 376. K.; AC
10.4303.A,DTAStephenson and Malanowski, 1987Based on data from 288. - 409. K. See also Kemme and Kreps, 1969 and Dykyj, 1972.; AC
9.68 ± 0.02328.CTekac, Majer, et al., 1981AC
9.56 ± 0.02343.CTekac, Majer, et al., 1981AC
9.32 ± 0.02358.CTekac, Majer, et al., 1981AC
9.18 ± 0.02368.CTekac, Majer, et al., 1981AC

Enthalpy of vaporization

ΔvapH = A exp(-βTr) (1 − Tr)β
    ΔvapH = Enthalpy of vaporization (at saturation pressure) (kcal/mol)
    Tr = reduced temperature (T / Tc)

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Temperature (K) A (kcal/mol) beta Tc (K) Reference Comment
298. - 368.14.350.2824594.6Majer and Svoboda, 1985 

Antoine Equation Parameters

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

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Temperature (K) A B C Reference
288. - 408.83.888051304.968-73.092Kemme and Kreps, 1969

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
0.0414500.XLeighton and Calo, 1981

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 and Joel F. Liebman

Ionization energy determinations

IE (eV) Method Reference
10.31ESTLuo and Pacey, 1992
10.28 ± 0.05EIHolmes and Lossing, 1991

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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Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.

Additional Data

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Download spectrum in JCAMP-DX format.

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

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

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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-1039
NIST MS number 230673

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.


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-10.840.1Wang, Liu, et al., 200530. m/0.25 mm/0.25 «mu»m
CapillaryHP-110.838.8Wang, Liu, et al., 200530. m/0.25 mm/0.25 «mu»m
CapillaryHP-120.839.5Wang, Liu, et al., 200530. m/0.25 mm/0.25 «mu»m
CapillaryHP-130.837.4Wang, Liu, et al., 200530. m/0.25 mm/0.25 «mu»m
CapillaryHP-140.835.Wang, Liu, et al., 200530. m/0.25 mm/0.25 «mu»m
CapillaryHP-150.833.7Wang, Liu, et al., 200530. m/0.25 mm/0.25 «mu»m
CapillaryHP-120.836.7Koutek, Cvacka, et al., 20016. m/0.310 mm/0.52 «mu»m, He
CapillaryHP-120.840.9Koutek, Cvacka, et al., 20016. m/0.310 mm/0.52 «mu»m, He
PackedC78, Branched paraffin130.843.7Dallos, Sisak, et al., 2000He; Column length: 3.3 m
PackedC78, Branched paraffin130.842.9Reddy, Dutoit, et al., 1992Chromosorb G HP; Column length: 3.3 m
PackedApolane130.844.Dutoit, 1991Column length: 3.7 m
CapillaryOV-160.842.9Guan, Kiraly, et al., 198925. m/0.31 mm/0.52 «mu»m, He
CapillaryOV-175.844.6Guan, Kiraly, et al., 198925. m/0.31 mm/0.52 «mu»m, He
CapillarySE-5460.858.2Guan, Kiraly, et al., 198925. m/0.31 mm/0.52 «mu»m, He
CapillarySE-5475.859.7Guan, Kiraly, et al., 198925. m/0.31 mm/0.52 «mu»m, He
CapillaryApiezon L90.857.Morishita, Terashima, et al., 1983He; Column length: 45. m; Column diameter: 0.25 mm
PackedApolane70.833.3Riedo, Fritz, et al., 1976He, Chromosorb; Column length: 2.4 m
CapillarySqualane100.838.3Schomburg and Dielmann, 1973Column length: 100. m; Column diameter: 0.25 mm
PackedApiezon L130.835.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 20M100.1034.Castello and D'Amato, 1986He, Chromosorb W AW DMC; Column length: 3. m
PackedCarbowax 20M125.1041.Castello and D'Amato, 1986He, Chromosorb W AW DMC; Column length: 3. m
PackedCarbowax 20M75.1041.Castello and D'Amato, 1986He, Chromosorb W AW DMC; Column length: 3. m
CapillaryPEG-20M90.1050.Morishita, Terashima, et al., 1983He; Column length: 75. m; Column diameter: 0.25 mm

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

View large format table.

Column type Active phase I Reference Comment
CapillarySPB-5858.Engel and Ratel, 200760. m/0.32 mm/1. «mu»m, 40. C @ 2. min, 3. K/min, 230. C @ 10. min
CapillaryDB-1835.9Sun and Stremple, 200330. m/0.25 mm/0.25 «mu»m, He, 3. K/min; Tstart: 40. C; Tend: 325. C
CapillaryDB-5857.1Xu, van Stee, et al., 200330. m/0.25 mm/1. «mu»m, He, 2.5 K/min; Tstart: 50. C; Tend: 200. C
CapillaryPetrocol DH840.White, Hackett, et al., 1992100. m/0.25 mm/0.5 «mu»m, He, 1. K/min; Tstart: 30. C; Tend: 220. C
CapillarySE-54858.Weber, 198625. m/0.31 mm/0.17 «mu»m, 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-1844.Peng, 200015. m/0.53 mm/1. «mu»m, 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-Wax1047.Peng, 200015. m/0.53 mm/1. «mu»m, He, 40. C @ 3. min, 5. K/min, 220. C @ 30. min
CapillaryHP-Wax1049.Peng, 200015. m/0.53 mm/1. «mu»m, 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
CapillaryPolydimethyl siloxane105.848.Tello, Lebron-Aguilar, et al., 2009 
CapillaryPolydimethyl siloxane75.844.Tello, Lebron-Aguilar, et al., 2009 
CapillaryPolydimethyl siloxane90.846.Tello, Lebron-Aguilar, et al., 2009 
CapillaryApiezon L130.857.Arruda, Junkes, et al., 2008 
CapillaryMethyl Silicone100.847.Lebrón-Aguilar, Quintanilla-López, et al., 2007 
CapillaryMethyl Silicone120.850.Lebrón-Aguilar, Quintanilla-López, et al., 2007 
CapillaryMethyl Silicone140.853.Lebrón-Aguilar, Quintanilla-López, et al., 2007 
CapillaryMethyl Silicone80.845.Lebrón-Aguilar, Quintanilla-López, et al., 2007 

Normal alkane RI, non-polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryOV-101845.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
CapillaryMethyl Silicone844.Zenkevich, 1999Program: not specified
CapillaryOV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc.844.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-Wax1050.Peng, Yang, et al., 1991Program: not specified

References

Go To: Top, 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.

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

Paul, Krug, et al., 1988
Paul, H.-I.; Krug, J.; Knapp, H., Measurements of VLE, vE, and hE for binary mixtures of 1-chlorohexane with three n-alkylbenzenes: toluene, ethylbenzene, n-propylbenzene, J. Chem. Eng. Data, 1988, 33, 453. [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]

Mumford and Phillips, 1950
Mumford, S.A.; Phillips, J.W.C., 19. The Physical Properties of Some Aliphatic Compounds, J. Chem. Soc., 1950, 1950, 75-84. [all data]

Timmermans, 1952
Timmermans, J., Freezing points of organic compounds. VVI New determinations., Bull. Soc. Chim. Belg., 1952, 61, 393. [all data]

Cabezas, Barcena, et al., 1988
Cabezas, Jose L.; Barcena, Lucas A.; Coca, Jose; Cockrem, Michael, Extraction of furfural from aqueous solutions using alcohols, J. Chem. Eng. Data, 1988, 33, 4, 435-437, https://doi.org/10.1021/je00054a014 . [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]

Kemme and Kreps, 1969
Kemme, Herbert R.; Kreps, Saul I., Vapor pressure of primary n-alkyl chlorides and alcohols, J. Chem. Eng. Data, 1969, 14, 1, 98-102, https://doi.org/10.1021/je60040a011 . [all data]

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

Tekac, Majer, et al., 1981
Tekac, V.; Majer, V.; Svoboda, V.; Hynek, V., Enthalpies of vaporization and cohesive energies for six monochlorinated alkanes, J. Chem. Thermodyn., 1981, 13, 659-662. [all data]

Leighton and Calo, 1981
Leighton, D.T.; Calo, J.M., Distribution Coefficients of Chlorinated Hydrocarbons in Dilute Air-Water Systems for Groundwater Contamination Applications, J. Chem. Eng. Data, 1981, 26, 382-385. [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]

Holmes and Lossing, 1991
Holmes, J.L.; Lossing, F.P., Ionization energies of homologous organic compounds and correlation with molecular size, Org. Mass Spectrom., 1991, 26, 537. [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]

Koutek, Cvacka, et al., 2001
Koutek, B.; Cvacka, J.; Streinz, L.; Vrkocová, P.; Doubský, J.; Simonová, H.; Feltl, L.; Svoboda, V., Comparison of methods employing gas chromatography retention data to determine vapour pressures at 298 K, J. Chromatogr. A, 2001, 923, 1-2, 137-152, https://doi.org/10.1016/S0021-9673(01)00965-7 . [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]

Guan, Kiraly, et al., 1989
Guan, Y.; Kiraly, J.; Rijks, J.A., Interactive retention index database for compound identification in temperature-programmed capillary gas chromatography, J. Chromatogr., 1989, 472, 129-143, https://doi.org/10.1016/S0021-9673(00)94101-3 . [all data]

Morishita, Terashima, et al., 1983
Morishita, F.; Terashima, Y.; Ichise, M.; Kojima, T., Prediction of retention indices from molecular structures of chlorinated alkanes, J. Chromatogr. Sci., 1983, 21, 5, 209-213, https://doi.org/10.1093/chromsci/21.5.209 . [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]

Schomburg and Dielmann, 1973
Schomburg, G.; Dielmann, G., Identification by means of retention parameters, J. Chromatogr. Sci., 1973, 11, 3, 151-159, https://doi.org/10.1093/chromsci/11.3.151 . [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, 1986
Castello, G.; D'Amato, G., Gas chromatographic separation and identification of linear and branched-chain alkyl chlorides, J. Chromatogr., 1986, 354, 65-74, https://doi.org/10.1016/S0021-9673(01)87011-4 . [all data]

Engel and Ratel, 2007
Engel, E.; Ratel, J., Correction of the data generated by mass spectrometry analyses of biological tissues: Application to food authentication, J. Chromatogr. A, 2007, 1154, 1-2, 331-341, https://doi.org/10.1016/j.chroma.2007.02.012 . [all data]

Sun and Stremple, 2003
Sun, G.; Stremple, P., Retention index characterization of flavor, fragrance, and many other compounds on DB-1 and DB-XLB, 2003, retrieved from http://www.chem.agilent.com/cag/cabu/pdf/b-0279.pdf. [all data]

Xu, van Stee, et al., 2003
Xu, X.; van Stee, L.L.P.; Williams, J.; Beens, J.; Adahchour, M.; Vreuls, R.J.J.; Brinkman, U.A.Th.; Lelieveld, J., Comprehensive two-dimensional gas chromatography (GC×GC) measurements of volatile organic compounds in the atmosphere, Atmos. Chem. Phys., 2003, 3, 3, 665-682, https://doi.org/10.5194/acp-3-665-2003 . [all data]

White, Hackett, et al., 1992
White, C.M.; Hackett, J.; Anderson, R.R.; Kail, S.; Spock, P.S., Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane, J. Hi. Res. Chromatogr., 1992, 15, 2, 105-120, https://doi.org/10.1002/jhrc.1240150211 . [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]

Tello, Lebron-Aguilar, et al., 2009
Tello, A.M.; Lebron-Aguilar, R.; Quintanilla-Lopez, J.E.; Santiuste, J.M., Isothermal retention indices on poly93-cyanopropylmethyl)siloxane stationary phases, J. Chromatogr. A, 2009, 1216, 10, 1630-1639, https://doi.org/10.1016/j.chroma.2008.10.025 . [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]

Lebrón-Aguilar, Quintanilla-López, et al., 2007
Lebrón-Aguilar, R.; Quintanilla-López, J.E.; Tello, A.M.; Santiuste, J.M., Isothermal retention indices on poly (3,3,3-trifluoropropylmethylsiloxane) stationary phases, J. Chromatogr. A, 2007, 1160, 1-2, 276-288, https://doi.org/10.1016/j.chroma.2007.05.025 . [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]

Zenkevich, 1999
Zenkevich, I.G., Mutual Correlation between Gas-Chromatographic Retention Indices of Organic Compounds from Different Series, Zh. Anal. Khim., 1999, 54, 12, 1272-1279. [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]

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, 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