Butane, 1-chloro-
- Formula: C4H9Cl
- Molecular weight: 92.567
- IUPAC Standard InChIKey: VFWCMGCRMGJXDK-UHFFFAOYSA-N
- CAS Registry Number: 109-69-3
- 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: n-Butyl chloride; n-Propylcarbinyl chloride; Butyl chloride; 1-Chlorobutane; n-C4H9Cl; Chlorure de butyle; NBC wormer; NCI-C06155; Sure Shot; NSC 8419
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Gas phase thermochemistry data
Go To: Top, Condensed phase thermochemistry data, Phase change data, IR Spectrum, Mass spectrum (electron ionization), 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°gas | -36.96 ± 0.27 | kcal/mol | Ccr | Stridth and Sunner, 1975 |
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 |
---|---|---|---|---|---|
ΔfH°liquid | -44.97 ± 0.27 | kcal/mol | Ccr | Stridth and Sunner, 1975 | ALS |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°liquid | -644.32 ± 0.27 | kcal/mol | Ccr | Stridth and Sunner, 1975 | ALS |
ΔcH°liquid | -646.3 ± 2.0 | kcal/mol | Ccb | Smith, Bjellerup, et al., 1953 | Reanalyzed by Cox and Pilcher, 1970, Original value = -645. ± 2. kcal/mol; ALS |
Constant pressure heat capacity of liquid
Cp,liquid (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
38.129 | 298.15 | Grolier, Roux-Desgranges, et al., 1993 | DH |
37.98 | 298.15 | Shehatta, 1993 | DH |
38.155 | 298.15 | Lainez, Wilhelm, et al., 1985 | 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
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 350. ± 20. | K | AVG | N/A | Average of 14 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 149.95 | K | N/A | Dreisbach and Martin, 1949 | Uncertainty assigned by TRC = 0.05 K; TRC |
Tfus | 150.05 | K | N/A | Timmermans, 1921 | Uncertainty assigned by TRC = 0.2 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Tc | 542. | K | N/A | Majer and Svoboda, 1985 | |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 8.01 ± 0.02 | kcal/mol | AVG | N/A | Average of 6 values; Individual data points |
Enthalpy of vaporization
ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
7.263 | 351.7 | N/A | Majer and Svoboda, 1985 | |
8.4 | 272. | A,EST | Stephenson and Malanowski, 1987 | Based on data from 257. - 389. K. See also Li and Rossini, 1961 and Dykyj, 1971.; AC |
7.82 ± 0.02 | 313. | C | Tekac, Majer, et al., 1981 | AC |
7.60 ± 0.02 | 328. | C | Tekac, Majer, et al., 1981 | AC |
7.39 ± 0.02 | 343. | C | Tekac, Majer, et al., 1981 | AC |
7.17 ± 0.02 | 358. | C | Tekac, Majer, et al., 1981 | AC |
7.03 ± 0.02 | 358. | C | Tekac, Majer, et al., 1981 | AC |
8.51 | 271. | DTA | Kemme and Kreps, 1969 | Based on data from 256. - 352. K.; AC |
7.38 | 349.5 | V | Mathews and Fehlandt, 1931 | ALS |
8.89 | 308. | N/A | Smyth and Engel, 1929 | Based on data from 293. - 343. K. See also Boublik, Fried, et al., 1984.; AC |
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 |
---|---|---|---|---|
256.4 - 351.7 | 3.99017 | 1182.903 | -54.885 | Kemme and Kreps, 1969 |
IR Spectrum
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Data compiled by: Coblentz Society, Inc.
- Not specified, most likely a prism, grating, or hybrid spectrometer.; DIGITIZED BY NIST FROM HARD COPY; 4 cm-1 resolution
- SOLUTION (10% CCl4 FOR 3800-1330, 10% CS2 FOR 1330-450); DOW KBr FOREPRISM-GRATING $$SPECTRAL CONTAMINATIONS DUE TO CS2 AROUND 850, AND CCl4 AROUND 1550 CM-1 HAVE BEEN SUBTRACTED; DIGITIZED BY COBLENTZ SOCIETY (BATCH I) FROM HARD COPY; 2 cm-1 resolution
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
View image of digitized spectrum (can be printed in landscape orientation).
Due to licensing restrictions, this spectrum cannot be downloaded.
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 | NIST Mass Spectrometry Data Center, 1998. |
NIST MS number | 291407 |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, IR Spectrum, Mass spectrum (electron ionization), Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Stridth and Sunner, 1975
Stridth, G.; Sunner, S.,
Enthalpies of formation of some 1-chloroalkanes and the CH2-increment in the 1-chloroalkanes series,
J. Chem. Thermodyn., 1975, 7, 161-168. [all data]
Smith, Bjellerup, et al., 1953
Smith, L.; Bjellerup, L.; Krook, S.; Westermark, H.,
Heats of combustion of organic chloro compounds determined by the "quartz wool" method,
Acta Chem. Scand., 1953, 7, 65. [all data]
Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G.,
Thermochemistry of Organic and Organometallic Compounds, Academic Press, New York, 1970, 1-636. [all data]
Grolier, Roux-Desgranges, et al., 1993
Grolier, J.-P.E.; Roux-Desgranges, G.; Berkane, M.; Jimenez, E.; Wilhelm, E.,
Heat capacities and densities of mixtures of very polar substances 2. Mixtures containing N,N-dimethylformamide,
J. Chem. Thermodynam., 1993, 25(1), 41-50. [all data]
Shehatta, 1993
Shehatta, I.,
Heat capacity at constant pressure of some halogen compounds,
Thermochim. Acta, 1993, 213, 1-10. [all data]
Lainez, Wilhelm, et al., 1985
Lainez, A.; Wilhelm, E.; Roux-Desgranges, G.; Grolier, J.-P.E.,
Excess molar quantities of (a halogenated n-alkane + an n-alkane). A comparative study of mixtures containing either 1-chlorobutane or 1,4-dichlorobutane,
J. Chem. Thermodynam., 1985, 17, 1153-1161. [all data]
Dreisbach and Martin, 1949
Dreisbach, R.R.; Martin, R.A.,
Physical Data on Some Organic Compounds,
Ind. Eng. Chem., 1949, 41, 2875-8. [all data]
Timmermans, 1921
Timmermans, J.,
The Freezing Points of Organic Substances IV. New Exp. Determinations,
Bull. Soc. Chim. Belg., 1921, 30, 62. [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, 1971
Dykyj, J.,
Petrochemia, 1971, 11, 2, 27. [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]
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]
Mathews and Fehlandt, 1931
Mathews, J.H.; Fehlandt, P.R.,
The heats of vaporization of some organic compounds,
J. Am. Chem. Soc., 1931, 53, 3212-32. [all data]
Smyth and Engel, 1929
Smyth, C.P.; Engel, E.W.,
MOLECULAR ORIENTATION AND THE PARTIAL VAPOR PRESSURES OF BINARY MIXTURES. I. SYSTEMS COMPOSED OF NORMAL LIQUIDS,
J. Am. Chem. Soc., 1929, 51, 9, 2646-2660, https://doi.org/10.1021/ja01384a006
. [all data]
Boublik, Fried, et al., 1984
Boublik, T.; Fried, V.; Hala, E.,
The Vapour Pressures of Pure Substances: Selected Values of the Temperature Dependence of the Vapour Pressures of Some Pure Substances in the Normal and Low Pressure Region, 2nd ed., Elsevier, New York, 1984, 972. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, IR Spectrum, Mass spectrum (electron ionization), References
- Symbols used in this document:
Cp,liquid Constant pressure heat capacity of liquid Tboil Boiling point Tc Critical temperature Tfus Fusion (melting) point ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfH°liquid Enthalpy of formation of liquid at standard conditions 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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