Pentane, 2-methyl-
- Formula: C6H14
- Molecular weight: 86.1754
- IUPAC Standard InChIKey: AFABGHUZZDYHJO-UHFFFAOYSA-N
- CAS Registry Number: 107-83-5
- 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: Isohexane; 2-Methylpentane; (CH3)2CH(CH2)2CH3; Methyl pentane; UN 1208; UN 2462; Esano isomeri
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Gas phase thermochemistry data
Go To: Top, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, 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 as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°gas | -174.3 ± 1.0 | kJ/mol | Ccb | Prosen and Rossini, 1945 | ALS |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°gas | -4157.7 ± 0.96 | kJ/mol | Ccb | Prosen and Rossini, 1945 | Corresponding ΔfHºgas = -204.2 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
Constant pressure heat capacity of gas
Cp,gas (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
101.34 | 200. | Scott D.W., 1974 | Recommended values were obtained from the consistent correlation scheme for alkanes [ Scott D.W., 1974, 2, Scott D.W., 1974]. This approach gives a better agreement with experimental data than the statistical thermodynamics calculation [ Pitzer K.S., 1946] (see also [ Waddington G., 1949]).; GT |
131.88 | 273.15 | ||
142.2 ± 0.2 | 298.15 | ||
143.01 | 300. | ||
183.51 | 400. | ||
219.83 | 500. | ||
251.04 | 600. | ||
277.40 | 700. | ||
300.41 | 800. | ||
320.08 | 900. | ||
337.23 | 1000. | ||
351.87 | 1100. | ||
364.84 | 1200. | ||
376.56 | 1300. | ||
389.11 | 1400. | ||
397.48 | 1500. |
Constant pressure heat capacity of gas
Cp,gas (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
153.85 | 325.10 | Waddington G., 1949 | GT |
168.62 | 362.15 | ||
184.43 | 402.25 | ||
197.23 | 436.20 | ||
209.87 | 471.15 |
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 | -204.3 ± 1.0 | kJ/mol | Ccb | Prosen and Rossini, 1945 | ALS |
Quantity | Value | Units | Method | Reference | Comment |
S°liquid | 290.58 | J/mol*K | N/A | Douslin and Huffman, 1946 | DH |
S°liquid | 292.5 | J/mol*K | N/A | Stull, 1937 | Extrapolation below 90 K, 103.72 J/mol*K.; DH |
Constant pressure heat capacity of liquid
Cp,liquid (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
194.19 | 298.15 | Ohnishi, Fujihara, et al., 1989 | DH |
193.96 | 298.15 | Benson and D'Arcy, 1986 | DH |
193.92 | 298.15 | Benson, D'Arcy, et al., 1984 | DH |
193.84 | 298.15 | Aicart, Kumaran, et al., 1983 | DH |
193.84 | 298.15 | Benson, D'Arcy, et al., 1983 | DH |
193.7 | 298.15 | Douslin and Huffman, 1946 | T = 13 to 300 K.; DH |
198.45 | 298.1 | Stull, 1937 | T = 90 to 320 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:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
BS - Robert L. Brown and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos
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 |
---|---|---|---|---|---|
Tboil | 334. ± 1. | K | AVG | N/A | Average of 71 out of 73 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 120. ± 7. | K | AVG | N/A | Average of 21 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Ttriple | 119.55 | K | N/A | Douslin and Huffman, 1946, 2 | Uncertainty assigned by TRC = 0.07 K; TRC |
Ttriple | 119.55 | K | N/A | Huffman, 1945 | Uncertainty assigned by TRC = 0.03 K; based on To = 273.16 K; TRC |
Ttriple | 119.7 | K | N/A | Stull, 1937, 2 | Uncertainty assigned by TRC = 0.1 K; measured by Wojciechowski; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Tc | 497.8 ± 0.4 | K | AVG | N/A | Average of 10 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Pc | 30.35 ± 0.07 | bar | AVG | N/A | Average of 6 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Vc | 0.368 | l/mol | N/A | Daubert, 1996 | |
Quantity | Value | Units | Method | Reference | Comment |
ρc | 2.72 ± 0.02 | mol/l | N/A | Daubert, 1996 | |
ρc | 2.734 | mol/l | N/A | Holcomb, Magee, et al., 1995 | Uncertainty assigned by TRC = 0.05 mol/l; TRC |
ρc | 2.72 | mol/l | N/A | Genco, Teja, et al., 1980 | Uncertainty assigned by TRC = 0.06 mol/l; TRC |
ρc | 2.73 | mol/l | N/A | Kay, 1946 | Uncertainty assigned by TRC = 0.02 mol/l; by extrapolation of rectilinear diameter to Tc; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 29. ± 4. | kJ/mol | AVG | N/A | Average of 6 values; Individual data points |
Enthalpy of vaporization
ΔvapH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
27.79 | 333.4 | N/A | Majer and Svoboda, 1985 | |
30.2 | 305. | N/A | Sapei, Uusi-Kyyny, et al., 2010 | Based on data from 290. to 333. K.; AC |
30.0 | 316. | N/A | Pokki, Uusi-Kyyny, et al., 2002 | Based on data from 301. to 333. K.; AC |
29.7 | 325. | N/A | Aucejo, Loras, et al., 1998 | Based on data from 310. to 359. K.; AC |
30.5 | 308. | A | Stephenson and Malanowski, 1987 | Based on data from 293. to 335. K.; AC |
28.7 ± 0.1 | 318. | C | Waddington, Smith, et al., 1949 | AC |
27.8 ± 0.1 | 333. | C | Waddington, Smith, et al., 1949 | AC |
30.4 | 301. | MM | Willingham, Taylor, et al., 1945 | Based on data from 286. to 334. K.; AC |
29.8 ± 0.2 | 293. | C | Lemons and Felsing, 1943 | AC |
29.0 ± 0.2 | 313. | C | Lemons and Felsing, 1943 | AC |
27.6 ± 0.2 | 333. | C | Lemons and Felsing, 1943 | AC |
26.9 ± 0.2 | 353. | C | Lemons and Felsing, 1943 | 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)
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Temperature (K) | A (kJ/mol) | β | Tc (K) | Reference | Comment |
---|---|---|---|---|---|
298. to 333. | 45.25 | 0.2739 | 497.5 | Majer and Svoboda, 1985 |
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 |
---|---|---|---|---|
285.91 to 334.22 | 3.9640 | 1135.41 | -46.578 | Williamham, Taylor, et al., 1945 |
Enthalpy of fusion
ΔfusH (kJ/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
6.268 | 119.55 | Douslin and Huffman, 1946 | DH |
6.27 | 119.6 | Domalski and Hearing, 1996 | AC |
Entropy of fusion
ΔfusS (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
52.43 | 119.55 | Douslin and Huffman, 1946 | DH |
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 |
---|---|---|---|---|
0.00057 | Q | N/A | missing citation give several references for the Henry's law constants but don't assign them to specific species. | |
0.13 | 960. | X | N/A | |
0.00060 | L | N/A | ||
0.00058 | V | N/A |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, 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 as indicated in comments:
LL - Sharon G. Lias and Joel F. Liebman
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
10.04 | EST | Luo and Pacey, 1992 | LL |
9.89 ± 0.15 | EQ | Mautner(Meot-Ner), Sieck, et al., 1981 | LLK |
10.12 | PI | Watanabe, Nakayama, et al., 1962 | RDSH |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
C3H6+ | 10.91 ± 0.05 | C3H8 | PI | Steiner, Giese, et al., 1961 | RDSH |
C3H7+ | ~11.35 ± 0.10 | C3H7 | PI | Steiner, Giese, et al., 1961 | RDSH |
C4H8+ | 10.65 ± 0.015 | C2H6 | PI | Steiner, Giese, et al., 1961 | RDSH |
C4H9+ | 10.73 ± 0.02 | C2H5 | PI | Steiner, Giese, et al., 1961 | RDSH |
C5H10+ | 10.835 ± 0.025 | CH4 | PI | Steiner, Giese, et al., 1961 | RDSH |
C5H11+ | 10.865 ± 0.085 | CH3 | PI | Steiner, Giese, et al., 1961 | RDSH |
Mass spectrum (electron ionization)
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law 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
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. |
---|---|
NIST MS number | 19377 |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, 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.
Prosen and Rossini, 1945
Prosen, E.J.; Rossini, F.D.,
Heats of combustion and formation of the paraffin hydrocarbons at 25° C,
J. Res. NBS, 1945, 263-267. [all data]
Scott D.W., 1974
Scott D.W.,
Chemical Thermodynamic Properties of Hydrocarbons and Related Substances. Properties of the Alkane Hydrocarbons, C1 through C10 in the Ideal Gas State from 0 to 1500 K. U.S. Bureau of Mines, Bulletin 666, 1974. [all data]
Scott D.W., 1974, 2
Scott D.W.,
Correlation of the chemical thermodynamic properties of alkane hydrocarbons,
J. Chem. Phys., 1974, 60, 3144-3165. [all data]
Pitzer K.S., 1946
Pitzer K.S.,
The entropies and related properties of branched paraffin hydrocarbons,
Chem. Rev., 1946, 39, 435-447. [all data]
Waddington G., 1949
Waddington G.,
Experimental vapor heat capacities and heats of vaporization of 2-methylpentane, 3-methylpentane, and 2,3-dimethylbutane,
J. Am. Chem. Soc., 1949, 71, 3902-3906. [all data]
Douslin and Huffman, 1946
Douslin, D.R.; Huffman, H.M.,
Low-temperature thermal data on the five isometric hexanes,
J. Am. Chem. Soc., 1946, 68, 1704-1708. [all data]
Stull, 1937
Stull, D.R.,
A semi-micro calorimeter for measuring heat capacities at low temperatures,
J. Am. Chem. Soc., 1937, 59, 2726-2733. [all data]
Ohnishi, Fujihara, et al., 1989
Ohnishi, K.; Fujihara, I.; Murakami, S.,
Thermodynamic properties of decalins mixed with hexane isomers at 298.15K. 1. Excess enthalpies and excess isobaric heat capacities,
Fluid Phase Equilib., 1989, 46, 59-72. [all data]
Benson and D'Arcy, 1986
Benson, G.C.; D'Arcy, P.J.,
Heat capacities of binary mixtures of n-octane with each of the hexane isomers at 298.15 K,
Can. J. Chem., 1986, 64, 2139-2141. [all data]
Benson, D'Arcy, et al., 1984
Benson, G.C.; D'Arcy, P.J.; Kumaran, M.K.,
Heat capacities of binary mixtures of n-heptane with hexane isomers,
Thermochim. Acta, 1984, 75, 353-360. [all data]
Aicart, Kumaran, et al., 1983
Aicart, E.; Kumaran, M.K.; Halpin, C.J.; Benson, G.C.,
Ultrasonic speeds and isentropic compressibilities of 2-methylpentan-1-ol with hexane isomers at 298.15 K,
J. Chem. Thermodynam., 1983, 15, 1189-1197. [all data]
Benson, D'Arcy, et al., 1983
Benson, G.C.; D'Arcy, P.J.; Sugamori, M.E.,
Heat capacities of binary mixtures of 1-hexanol with hexane isomers at 298.15 K,
Thermochim. Acta, 1983, 71, 161-166. [all data]
Douslin and Huffman, 1946, 2
Douslin, D.R.; Huffman, H.M.,
Low-Temperature Thermal Data on the Five Isomeric Hexanes,
J. Am. Chem. Soc., 1946, 68, 1704. [all data]
Huffman, 1945
Huffman, H.M.,
Personal Commun., U. S. Bur. Mines, Bartlesville, OK, July 25, 1945. [all data]
Stull, 1937, 2
Stull, D.R.,
A Semi-micro Calorimeter for Measuring Heat Capacities at Low Temp.,
J. Am. Chem. Soc., 1937, 59, 2726. [all data]
Daubert, 1996
Daubert, T.E.,
Vapor-Liquid Critical Properties of Elements and Compounds. 5. Branched Alkanes and Cycloalkanes,
J. Chem. Eng. Data, 1996, 41, 365-372. [all data]
Holcomb, Magee, et al., 1995
Holcomb, C.D.; Magee, J.W.; Haynes, W.M.,
Density Measurements on Natural Gas Liquids, Research Report RR-147, Gas Processors Association Project 916, 1995. [all data]
Genco, Teja, et al., 1980
Genco, J.M.; Teja, A.S.; Kay, W.B.,
Study of the critical and azeotropic behavior of binary mixtures I critical states of perfluoromethylcyclohexane + isomeric hexane systems,
J. Chem. Eng. Data, 1980, 25, 350. [all data]
Kay, 1946
Kay, W.B.,
The Vapor Pressures and Saturated Liquid and Vapor Densities of the Isomeric Hexanes,
J. Am. Chem. Soc., 1946, 68, 1336. [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]
Sapei, Uusi-Kyyny, et al., 2010
Sapei, Erlin; Uusi-Kyyny, Petri; Keskinen, Kari I.; Alopaeus, Ville,
Phase equilibria of binary systems of 3-methylthiophene with four different hydrocarbons,
Fluid Phase Equilibria, 2010, 288, 1-2, 155-160, https://doi.org/10.1016/j.fluid.2009.11.004
. [all data]
Pokki, Uusi-Kyyny, et al., 2002
Pokki, Juha-Pekka; Uusi-Kyyny, Petri; Aittamaa, Juhani; Liukkonen, Simo,
Vapor-Liquid Equilibrium for the 2-Methylpentane + 2-Methyl-2-propanol and + 2-Butanol Systems at 329 K,
J. Chem. Eng. Data, 2002, 47, 2, 371-375, https://doi.org/10.1021/je0155296
. [all data]
Aucejo, Loras, et al., 1998
Aucejo, Antonio; Loras, Sonia; Muñoz, Rosa; Reich, Ricardo; Segura, Hugo,
Isobaric Vapor-Liquid Equilibrium in the Systems 2-Methylpentane + Methyl 1,1-Dimethylethyl Ether, + Ethyl 1,1-Dimethylethyl Ether, and + Methyl 1,1-Dimethylpropyl Ether,
J. Chem. Eng. Data, 1998, 43, 6, 973-977, https://doi.org/10.1021/je980090b
. [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]
Waddington, Smith, et al., 1949
Waddington, G.; Smith, J.C.; Scott, D.W.; Huffman, H.M.,
Experimental vapor heat capacities and heats of vaporization of 2-methylpentane, 3-methylpentane and 2,3-dimethylbutane,
J. Am. Chem. Soc., 1949, 71, 3902-3906. [all data]
Willingham, Taylor, et al., 1945
Willingham, C.B.; Taylor, W.J.; Pignocco, J.M.; Rossini, F.D.,
Vapor pressures and boiling points of some paraffin, alkylcyclopentane, alkylcyclohexane, and alkylbenzene hydrocarbons,
J. RES. NATL. BUR. STAN., 1945, 35, 3, 219-17, https://doi.org/10.6028/jres.035.009
. [all data]
Lemons and Felsing, 1943
Lemons, Joe Fred; Felsing, W.A.,
The Heats of Vaporization of Some Hexanes 1,
J. Am. Chem. Soc., 1943, 65, 1, 46-48, https://doi.org/10.1021/ja01241a015
. [all data]
Williamham, Taylor, et al., 1945
Williamham, C.B.; Taylor, W.J.; Pignocco, J.M.; Rossini, F.D.,
Vapor Pressures and Boiling Points of Some Paraffin, Alkylcyclopentane, Alkylcyclohexane, and Alkylbenzene Hydrocarbons,
J. Res. Natl. Bur. Stand. (U.S.), 1945, 35, 3, 219-244, https://doi.org/10.6028/jres.035.009
. [all data]
Domalski and Hearing, 1996
Domalski, Eugene S.; Hearing, Elizabeth D.,
Heat Capacities and Entropies of Organic Compounds in the Condensed Phase. Volume III,
J. Phys. Chem. Ref. Data, 1996, 25, 1, 1, https://doi.org/10.1063/1.555985
. [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]
Mautner(Meot-Ner), Sieck, et al., 1981
Mautner(Meot-Ner), M.; Sieck, L.W.; Ausloos, P.,
Ionization of normal alkanes: Enthalpy, entropy, structural, and isotope effects,
J. Am. Chem. Soc., 1981, 103, 5342. [all data]
Watanabe, Nakayama, et al., 1962
Watanabe, K.; Nakayama, T.; Mottl, J.,
Ionization potentials of some molecules,
J. Quant. Spectry. Radiative Transfer, 1962, 2, 369. [all data]
Steiner, Giese, et al., 1961
Steiner, B.; Giese, C.F.; Inghram, M.G.,
Photoionization of alkanes. Dissociation of excited molecular ions,
J. Chem. Phys., 1961, 34, 189. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, Mass spectrum (electron ionization), References
- Symbols used in this document:
AE Appearance energy Cp,gas Constant pressure heat capacity of gas Cp,liquid Constant pressure heat capacity of liquid Pc Critical pressure S°liquid Entropy of liquid at standard conditions Tboil Boiling point Tc Critical temperature Tfus Fusion (melting) point Ttriple Triple point temperature Vc Critical volume 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 ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfH°liquid Enthalpy of formation of liquid at standard conditions ΔfusH Enthalpy of fusion ΔfusS Entropy of fusion ΔvapH Enthalpy of vaporization ΔvapH° Enthalpy of vaporization at standard conditions ρc Critical density - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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