Hexane, 1-chloro-
- Formula: C6H13Cl
- Molecular weight: 120.620
- IUPAC Standard InChIKey: MLRVZFYXUZQSRU-UHFFFAOYSA-N
- CAS Registry Number: 544-10-5
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Species with the same structure:
- Other names: n-Hexyl chloride; Hexyl chloride; 1-Chlorohexane; 1-Hexyl chloride
- Information on this page:
- Other data available:
- Data at other public NIST sites:
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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 (J/mol*K) | Temperature (K) | Reference |
---|---|---|
216.2 | 298.15 | Shehatta, 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 |
---|---|---|---|---|---|
Tboil | 407.7 | K | N/A | Weast and Grasselli, 1989 | BS |
Tboil | 408.22 | K | N/A | Paul, Krug, et al., 1988 | Uncertainty assigned by TRC = 0.08 K; TRC |
Tboil | 408.1 | K | N/A | Majer and Svoboda, 1985 | |
Tboil | 407.45 | K | N/A | Mumford and Phillips, 1950 | Uncertainty assigned by TRC = 0.3 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 179.15 | K | N/A | Timmermans, 1952 | Uncertainty assigned by TRC = 1.2 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Tc | 594.6 | K | N/A | Majer and Svoboda, 1985 | |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 42.7 ± 0.6 | kJ/mol | AVG | N/A | Average of 6 values; Individual data points |
Enthalpy of vaporization
ΔvapH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
35.67 | 408.1 | N/A | Majer and Svoboda, 1985 | |
41.1 | 334. | N/A | Cabezas, Barcena, et al., 1988 | Based on data from 319. to 376. K.; AC |
43.5 | 303. | A,DTA | Stephenson and Malanowski, 1987 | Based on data from 288. to 409. K. See also Kemme and Kreps, 1969 and Dykyj, 1972.; AC |
40.5 ± 0.1 | 328. | C | Tekac, Majer, et al., 1981 | AC |
40.0 ± 0.1 | 343. | C | Tekac, Majer, et al., 1981 | AC |
39.0 ± 0.1 | 358. | C | Tekac, Majer, et al., 1981 | AC |
38.4 ± 0.1 | 368. | C | Tekac, Majer, et al., 1981 | AC |
Enthalpy of vaporization
ΔvapH =
A exp(-βTr) (1 − Tr)β
ΔvapH =
Enthalpy of vaporization (at saturation pressure)
(kJ/mol)
Tr = reduced temperature (T / Tc)
View plot Requires a JavaScript / HTML 5 canvas capable browser.
Temperature (K) | A (kJ/mol) | β | Tc (K) | Reference | Comment |
---|---|---|---|---|---|
298. to 368. | 60.06 | 0.2824 | 594.6 | Majer and Svoboda, 1985 |
Antoine Equation Parameters
log10(P) = A − (B / (T + C))
P = vapor pressure (bar)
T = temperature (K)
View plot Requires a JavaScript / HTML 5 canvas capable browser.
Temperature (K) | A | B | C | Reference |
---|---|---|---|---|
288. to 408.8 | 3.89376 | 1304.968 | -73.092 | Kemme and Kreps, 1969 |
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 |
---|---|---|
10.31 | EST | Luo and Pacey, 1992 |
10.28 ± 0.05 | EI | Holmes and Lossing, 1991 |
Gas Chromatography
Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, 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
Kovats' RI, non-polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | HP-1 | 0. | 840.1 | Wang, Liu, et al., 2005 | 30. m/0.25 mm/0.25 μm |
Capillary | HP-1 | 10. | 838.8 | Wang, Liu, et al., 2005 | 30. m/0.25 mm/0.25 μm |
Capillary | HP-1 | 20. | 839.5 | Wang, Liu, et al., 2005 | 30. m/0.25 mm/0.25 μm |
Capillary | HP-1 | 30. | 837.4 | Wang, Liu, et al., 2005 | 30. m/0.25 mm/0.25 μm |
Capillary | HP-1 | 40. | 835. | Wang, Liu, et al., 2005 | 30. m/0.25 mm/0.25 μm |
Capillary | HP-1 | 50. | 833.7 | Wang, Liu, et al., 2005 | 30. m/0.25 mm/0.25 μm |
Capillary | HP-1 | 20. | 836.7 | Koutek, Cvacka, et al., 2001 | 6. m/0.310 mm/0.52 μm, He |
Capillary | HP-1 | 20. | 840.9 | Koutek, Cvacka, et al., 2001 | 6. m/0.310 mm/0.52 μm, He |
Packed | C78, Branched paraffin | 130. | 843.7 | Dallos, Sisak, et al., 2000 | He; Column length: 3.3 m |
Packed | C78, Branched paraffin | 130. | 842.9 | Reddy, Dutoit, et al., 1992 | Chromosorb G HP; Column length: 3.3 m |
Packed | Apolane | 130. | 844. | Dutoit, 1991 | Column length: 3.7 m |
Capillary | OV-1 | 60. | 842.9 | Guan, Kiraly, et al., 1989 | 25. m/0.31 mm/0.52 μm, He |
Capillary | OV-1 | 75. | 844.6 | Guan, Kiraly, et al., 1989 | 25. m/0.31 mm/0.52 μm, He |
Capillary | SE-54 | 60. | 858.2 | Guan, Kiraly, et al., 1989 | 25. m/0.31 mm/0.52 μm, He |
Capillary | SE-54 | 75. | 859.7 | Guan, Kiraly, et al., 1989 | 25. m/0.31 mm/0.52 μm, He |
Capillary | Apiezon L | 90. | 857. | Morishita, Terashima, et al., 1983 | He; Column length: 45. m; Column diameter: 0.25 mm |
Packed | Apolane | 70. | 833.3 | Riedo, Fritz, et al., 1976 | He, Chromosorb; Column length: 2.4 m |
Capillary | Squalane | 100. | 838.3 | Schomburg and Dielmann, 1973 | Column length: 100. m; Column diameter: 0.25 mm |
Packed | Apiezon L | 130. | 835. | von Kováts, 1958 | Celite (40:60 Gewichtsverhaltnis) |
Kovats' RI, polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Packed | Carbowax 20M | 100. | 1034. | Castello and D'Amato, 1986 | He, Chromosorb W AW DMC; Column length: 3. m |
Packed | Carbowax 20M | 125. | 1041. | Castello and D'Amato, 1986 | He, Chromosorb W AW DMC; Column length: 3. m |
Packed | Carbowax 20M | 75. | 1041. | Castello and D'Amato, 1986 | He, Chromosorb W AW DMC; Column length: 3. m |
Capillary | PEG-20M | 90. | 1050. | Morishita, Terashima, et al., 1983 | He; Column length: 75. m; Column diameter: 0.25 mm |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | SPB-5 | 858. | Engel and Ratel, 2007 | 60. m/0.32 mm/1. μm, 40. C @ 2. min, 3. K/min, 230. C @ 10. min |
Capillary | DB-1 | 835.9 | Sun and Stremple, 2003 | 30. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 40. C; Tend: 325. C |
Capillary | DB-5 | 857.1 | Xu, van Stee, et al., 2003 | 30. m/0.25 mm/1. μm, He, 2.5 K/min; Tstart: 50. C; Tend: 200. C |
Capillary | Petrocol DH | 840. | White, Hackett, et al., 1992 | 100. m/0.25 mm/0.5 μm, He, 1. K/min; Tstart: 30. C; Tend: 220. C |
Capillary | SE-54 | 858. | Weber, 1986 | 25. 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
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-1 | 844. | Peng, 2000 | 15. 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
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-Wax | 1047. | Peng, 2000 | 15. m/0.53 mm/1. μm, He, 40. C @ 3. min, 5. K/min, 220. C @ 30. min |
Capillary | HP-Wax | 1049. | Peng, 2000 | 15. 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
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | Polydimethyl siloxane | 105. | 848. | Tello, Lebron-Aguilar, et al., 2009 | |
Capillary | Polydimethyl siloxane | 75. | 844. | Tello, Lebron-Aguilar, et al., 2009 | |
Capillary | Polydimethyl siloxane | 90. | 846. | Tello, Lebron-Aguilar, et al., 2009 | |
Capillary | Apiezon L | 130. | 857. | Arruda, Junkes, et al., 2008 | |
Capillary | Methyl Silicone | 100. | 847. | Lebrón-Aguilar, Quintanilla-López, et al., 2007 | |
Capillary | Methyl Silicone | 120. | 850. | Lebrón-Aguilar, Quintanilla-López, et al., 2007 | |
Capillary | Methyl Silicone | 140. | 853. | Lebrón-Aguilar, Quintanilla-López, et al., 2007 | |
Capillary | Methyl Silicone | 80. | 845. | Lebrón-Aguilar, Quintanilla-López, et al., 2007 |
Normal alkane RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | OV-101 | 845. | Dimov and Milina, 1989 | H2, 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
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Methyl Silicone | 844. | Zenkevich, 1999 | Program: not specified |
Capillary | OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc. | 844. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
Normal alkane RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-Wax | 1050. | Peng, Yang, et al., 1991 | Program: not specified |
References
Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, Gas Chromatography, 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,
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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,
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Timmermans, 1952
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Freezing points of organic compounds. VVI New determinations.,
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Cabezas, Barcena, et al., 1988
Cabezas, Jose L.; Barcena, Lucas A.; Coca, Jose; Cockrem, Michael,
Extraction of furfural from aqueous solutions using alcohols,
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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
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Kemme and Kreps, 1969
Kemme, Herbert R.; Kreps, Saul I.,
Vapor pressure of primary n-alkyl chlorides and alcohols,
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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,
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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,
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Ionization energies of homologous organic compounds and correlation with molecular size,
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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,
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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,
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Pair-wise interactions by gas chromatography VII. Interaction free enthalpies of solutes with secondary alcohol groups,
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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,
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Dutoit, J.,
Gas chromatographic retention behaviour of some solutes on structurally similar polar and non-polar stationary phases,
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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,
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Prediction of retention indices from molecular structures of chlorinated alkanes,
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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,
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Schomburg and Dielmann, 1973
Schomburg, G.; Dielmann, G.,
Identification by means of retention parameters,
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von Kováts, 1958
von Kováts, E.,
206. Gas-chromatographische Charakterisierung organischer Verbindungen. Teil 1: Retentionsindices aliphatischer Halogenide, Alkohole, Aldehyde und Ketone,
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Castello, G.; D'Amato, G.,
Gas chromatographic separation and identification of linear and branched-chain alkyl chlorides,
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Engel and Ratel, 2007
Engel, E.; Ratel, J.,
Correction of the data generated by mass spectrometry analyses of biological tissues: Application to food authentication,
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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]
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Utilization of the Sadtler standard RI system in micropollution analyses,
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Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index,
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Isothermal retention indices on poly93-cyanopropylmethyl)siloxane stationary phases,
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Dimov, N.; Milina, R.,
Precalculation of gas chromatographic retention indices of linear 1-halogenoalkanes,
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Zenkevich, I.G.,
Mutual Correlation between Gas-Chromatographic Retention Indices of Organic Compounds from Different Series,
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Waggott, A.; Davies, I.W.,
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Notes
Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, Gas Chromatography, References
- Symbols used in this document:
Cp,liquid Constant pressure heat capacity of liquid Tboil Boiling point Tc Critical temperature Tfus Fusion (melting) point ΔvapH Enthalpy of vaporization ΔvapH° Enthalpy of vaporization at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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