n-Propyl chloride
- Formula: C3H7Cl
- Molecular weight: 78.541
- IUPAC Standard InChIKey: SNMVRZFUUCLYTO-UHFFFAOYSA-N
- CAS Registry Number: 540-54-5
- 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. - Other names: Propane, 1-chloro-; Propyl chloride; 1-Chloropropane; n-C3H7Cl; Chloropropane; UN 1278
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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 |
---|---|---|---|---|---|
ΔfH°gas | -132.5 ± 0.92 | kJ/mol | Ccb | Fletcher and Pilcher, 1971 | |
ΔfH°gas | -131.2 ± 0.84 | kJ/mol | Chyd | Davies, Lacher, et al., 1965 | Reanalyzed by Cox and Pilcher, 1970, Original value = -129.5 kJ/mol |
ΔfH°gas | -132.5 | kJ/mol | Eqk | Kabo and Andreevskii, 1965 | Correction by Andreevskii, 1972 |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°gas | -2072.1 ± 0.79 | kJ/mol | Ccb | Fletcher and Pilcher, 1971 |
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 |
---|---|---|---|---|---|
ΔcH°liquid | -2025. ± 8. | kJ/mol | Ccb | Smith, Bjellerup, et al., 1953 | ALS |
Constant pressure heat capacity of liquid
Cp,liquid (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
130.5 | 297. | Eucken, 1948 | T = 200 to 297 K. (4 pts). from unpublished measurements of A. Landsberg.; DH |
132.2 | 298. | Kurbatov, 1948 | T = -39 to 43°C, mean Cp, two temperatures.; DH |
131.4 | 298. | von Reis, 1881 | T = 288 to 333 K.; 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 | 320. ± 1. | K | AVG | N/A | Average of 12 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 150.2 | K | N/A | Van de Vloed, 1939 | Uncertainty assigned by TRC = 0.7 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Tc | 503.2 | K | N/A | Berthoud, 1917 | Uncertainty assigned by TRC = 0.3 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Pc | 45.7786 | bar | N/A | Berthoud, 1917 | Uncertainty assigned by TRC = 0.5066 bar; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 28.56 | kJ/mol | N/A | Majer and Svoboda, 1985 | |
ΔvapH° | 29.0 | kJ/mol | N/A | Boublik, Fried, et al., 1984 | Based on data from 250. to 320. K. See also Basarová and Svoboda, 1991.; AC |
ΔvapH° | 28.50 ± 0.21 | kJ/mol | C | Mansson, Sellers, et al., 1977 | ALS |
ΔvapH° | 28.5 ± 0.2 | kJ/mol | C | Månsson, Sellers, et al., 1977 | AC |
Enthalpy of vaporization
ΔvapH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
27.18 | 319.6 | N/A | Majer and Svoboda, 1985 | |
31.0 | 263. | A | Stephenson and Malanowski, 1987 | Based on data from 248. to 320. K. See also Kemme and Kreps, 1969 and Dykyj, 1970.; AC |
33.1 | 219. | N/A | Stull, 1947 | Based on data from 205. to 319. K.; AC |
28.9 ± 0.84 | 318.7 | V | Mathews and Fehlandt, 1931 | Reanalyzed by Pedley, Naylor, et al., 1986, Original value = 27.7 kJ/mol; ALS |
Antoine Equation Parameters
log10(P) = A − (B / (T + C))
P = vapor pressure (bar)
T = temperature (K)
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Temperature (K) | A | B | C | Reference | Comment |
---|---|---|---|---|---|
204.9 to 319.6 | 4.13254 | 1155.007 | -39.991 | Stull, 1947 | Coefficents calculated by NIST from author's data. |
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 as indicated in comments:
B - John E. Bartmess
ALS - 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: Br- + C3H7Cl = (Br- • C3H7Cl)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 50.6 ± 4.2 | kJ/mol | TDAs | Li, Ross, et al., 1996 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 24.9 ± 0.84 | kJ/mol | TDAs | Li, Ross, et al., 1996 | gas phase; B |
By formula: C3H7Cl = C3H7Cl
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -12.7 ± 0.8 | kJ/mol | Eqk | Kabo and Andreevskii, 1965 | gas phase; Correction by Andreevskii, 1972; ALS |
By formula: H2 + C3H7Cl = C3H8 + HCl
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -65.81 ± 0.67 | kJ/mol | Chyd | Davies, Lacher, et al., 1965 | gas phase; ALS |
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) = k°H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 K)))
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)
k°H (mol/(kg*bar)) | d(ln(kH))/d(1/T) (K) | Method | Reference | Comment |
---|---|---|---|---|
0.092 | Q | N/A | missing citation give several references for the Henry's law constants but don't assign them to specific species. Value at T = 293. K. | |
0.092 | L | N/A | ||
0.074 | V | N/A |
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
- GAS; Not specified, most likely a prism, grating, or hybrid spectrometer.; DIGITIZED BY NIST FROM HARD COPY; 4 cm-1 resolution
- LIQUID; Not specified, most likely a prism, grating, or hybrid spectrometer.; DIGITIZED BY NIST FROM HARD COPY; 4 cm-1 resolution
- SOLUTION (10% IN CCl4 FOR 3800-1333, AND 10% IN CS2 FOR 1333-440 CM-1); DOW KBr FOREPRISM-GRATING; DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 4 cm-1 resolution
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Mass spectrum (electron ionization)
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, IR Spectrum, 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
Spectrum
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Additional Data
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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 | Japan AIST/NIMC Database- Spectrum MS-NW- 944 |
NIST MS number | 229843 |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law 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.
Fletcher and Pilcher, 1971
Fletcher, R.A.; Pilcher, G.,
Measurements of heats of combustion by flame calorimetry. Part 7.-Chloromethane, chloroethane, 1-chloropropane, 2-chloropropane,
Trans. Faraday Soc., 1971, 67, 3191-3201. [all data]
Davies, Lacher, et al., 1965
Davies, J.; Lacher, J.R.; Park, J.D.,
Reaction heats of organic compounds. Part 4.-Heats of hydrogenation of n- and iso-Propyl bromides and chlorides,
Trans. Faraday Soc., 1965, 61, 2413-2416. [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]
Kabo and Andreevskii, 1965
Kabo, G. Ya; Andreevskii, D.N.,
Thermodynamics of monochloropropane isomerization,
Neftekhimiya, 1965, 5, 132-135. [all data]
Andreevskii, 1972
Andreevskii, D.N.,
Thermochemistry of organic halogeno-compounds,
Russ. J. Phys. Chem. (Engl. Transl.), 1972, 46, 819-820. [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]
Eucken, 1948
Eucken, A.,
Assoziation in Flüssigkeiten,
Z. Elektrochem., 1948, 52, 255-269. [all data]
Kurbatov, 1948
Kurbatov, V.Ya.,
Heat capacity of liquids. 2. Heat capacity and the temperature dependence of heat capacity from halogen derivatives of acylic hydrocarbons,
Zh. Obshch. Kim., 1948, 18, 372-389. [all data]
von Reis, 1881
von Reis, M.A.,
Die specifische Wärme flüssiger organischer Verbindungen und ihre Beziehung zu deren Moleculargewicht,
Ann. Physik [3], 1881, 13, 447-464. [all data]
Van de Vloed, 1939
Van de Vloed, A.,
Bull. Soc. Chim. Belg., 1939, 48, 229. [all data]
Berthoud, 1917
Berthoud, A.,
Determination of Critical Temperatures and Pressures of Amines and Alkyl Chlorides,
J. Chim. Phys. Phys.-Chim. Biol., 1917, 15, 3. [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]
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]
Basarová and Svoboda, 1991
Basarová, Pavlína; Svoboda, Václav,
Calculation of heats of vaporization of halogenated hydrocarbons from saturated vapour pressure data,
Fluid Phase Equilibria, 1991, 68, 13-34, https://doi.org/10.1016/0378-3812(91)85008-I
. [all data]
Mansson, Sellers, et al., 1977
Mansson, M.; Sellers, P.; Stridh, G.; Sunner, S.,
Enthalpies of vaporization of some 1-substituted n-alkanes,
J. Chem. Thermodyn., 1977, 9, 91. [all data]
Månsson, Sellers, et al., 1977
Månsson, M.; Sellers, P.; Stridh, G.; Sunner, S.,
Enthalpies of vaporization of some 1-substituted n-alkanes,
The Journal of Chemical Thermodynamics, 1977, 9, 1, 91-97, https://doi.org/10.1016/0021-9614(77)90202-6
. [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, 1970
Dykyj, J.,
Petrochemica, 1970, 10, 2, 51. [all data]
Stull, 1947
Stull, Daniel R.,
Vapor Pressure of Pure Substances. Organic and Inorganic Compounds,
Ind. Eng. Chem., 1947, 39, 4, 517-540, https://doi.org/10.1021/ie50448a022
. [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]
Pedley, Naylor, et al., 1986
Pedley, J.B.; Naylor, R.D.; Kirby, S.P.,
Thermochemical Data of Organic Compounds, Chapman and Hall, New York, 1986, 1-792. [all data]
Li, Ross, et al., 1996
Li, C.; Ross, P.; Szulejko, J.; McMahon, T.B.,
High-Pressure Mass Spectrometric Investigations of the Potential Energy Surfaces of Gas-Phase Sn2 Reactions.,
J. Am. Chem. Soc., 1996, 118, 39, 9360, https://doi.org/10.1021/ja960565o
. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, IR Spectrum, Mass spectrum (electron ionization), References
- Symbols used in this document:
Cp,liquid Constant pressure heat capacity of liquid Pc Critical pressure Tboil Boiling point Tc Critical temperature Tfus Fusion (melting) point d(ln(kH))/d(1/T) Temperature dependence parameter for Henry's Law constant k°H Henry's Law constant at 298.15K ΔcH°gas Enthalpy of combustion of gas at standard conditions ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction 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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