3-Chloroheptane
- Formula: C7H15Cl
- Molecular weight: 134.647
- IUPAC Standard InChI: InChI=1S/C7H15Cl/c1-3-5-6-7(8)4-2/h7H,3-6H2,1-2H3
- IUPAC Standard InChIKey: DMKNOEJJJSHSML-UHFFFAOYSA-N
- CAS Registry Number: 999-52-0
- 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. - Other names: Heptane, 3-chloro-
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Reaction 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
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
=
By formula: C7H15Cl = C7H15Cl
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -0.055 ± 0.025 | kcal/mol | Eqk | Kabo, Andreevskii, et al., 1967 | gas phase; Heat of isomerization |
=
By formula: C7H15Cl = C7H15Cl
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 0.035 | kcal/mol | Ciso | Roganov, Kabo, et al., 1969 | liquid phase |
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
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Packed | Apiezon L | 100. | 943. | Castello and D'Amato, 1986 | |
| Packed | Apiezon L | 125. | 960. | Castello and D'Amato, 1986 | |
| Packed | Apiezon L | 75. | 945. | Castello and D'Amato, 1986 | |
| Capillary | Apiezon L | 90. | 906. | Morishita, Terashima, et al., 1983 | He; Column length: 45. m; Column diameter: 0.25 mm |
Kovats' RI, polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Packed | Carbowax 20M | 100. | 1057. | Castello and D'Amato, 1986 | He, Chromosorb W AW DMC; Column length: 3. m |
| Packed | Carbowax 20M | 125. | 1074. | Castello and D'Amato, 1986 | He, Chromosorb W AW DMC; Column length: 3. m |
| Packed | Carbowax 20M | 75. | 1057. | Castello and D'Amato, 1986 | He, Chromosorb W AW DMC; Column length: 3. m |
| Capillary | PEG-20M | 90. | 1069. | Morishita, Terashima, et al., 1983 | He; Column length: 75. m; Column diameter: 0.25 mm |
| Packed | PEG-20M | 130. | 1078. | Jaworski and Zolna, 1982 | Chromosorb W; Column length: 2.8 m |
Kovats' RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Packed | PEG-20M | 1076. | Jaworski and Zolna, 1982 | Chromosorb W, 6. K/min; Column length: 2.8 m; Tstart: 110. C; Tend: 200. C |
Normal alkane RI, non-polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Capillary | Apiezon L | 130. | 906. | Arruda, Junkes, et al., 2008 |
References
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Kabo, Andreevskii, et al., 1967
Kabo, G.Ya.; Andreevskii, D.N.; Savinetskaya, G.A.,
Isomerization equilibrium of n-monochloroheptanes and n-heptenes,
Neftekhimiya, 1967, 7, 364-368. [all data]
Roganov, Kabo, et al., 1969
Roganov, G.N.; Kabo, G.Ya.; Adreevskii, D.N.,
Additivity of thermochemical properties for isomers of secondary n-alkane chlorides (C5-C10),
J. Org. Chem. USSR (Engl. Transl.), 1969, 5, 2037-2041. [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]
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]
Jaworski and Zolna, 1982
Jaworski, M.; Zolna, H.,
Oznaczanie alkanów, monochloroalkanów i polichloroalkanów metoda chromatografii gazowej,
Chem. Anal. (Warsaw), 1982, 27, 97-105. [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]
Notes
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- Symbols used in this document:
ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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