Pentane, 3-methyl-
- Formula: C6H14
- Molecular weight: 86.1754
- IUPAC Standard InChIKey: PFEOZHBOMNWTJB-UHFFFAOYSA-N
- CAS Registry Number: 96-14-0
- 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: 3-Methylpentane; (C2H5)2CHCH3; UN 1208; UN 2462
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Gas phase thermochemistry data
Go To: Top, Reaction thermochemistry 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 | -171.6 ± 0.96 | kJ/mol | Ccb | Prosen and Rossini, 1945 | ALS |
Quantity | Value | Units | Method | Reference | Comment |
S°gas | 382.88 ± 0.67 | J/mol*K | N/A | Finke H.L., 1973 | The entropy values S(323.8 K)=397.46 and S(336.5 K)=400.66 J/mol*K were calculated by [ Scott D.W., 1974] from the experimental data [ Finke H.L., 1973].; GT |
Constant pressure heat capacity of gas
Cp,gas (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
98.91 | 200. | Scott D.W., 1974, 2 | Recommended values were obtained from the consistent correlation scheme for alkanes [ Scott D.W., 1974, Scott D.W., 1974, 2]. This approach gives a better agreement with experimental data than the statistical thermodynamics calculation [ Pitzer K.S., 1946] (see also [ Waddington G., 1949]).; GT |
129.83 | 273.15 | ||
140.1 ± 0.4 | 298.15 | ||
140.88 | 300. | ||
181.17 | 400. | ||
217.48 | 500. | ||
248.95 | 600. | ||
275.73 | 700. | ||
298.74 | 800. | ||
318.82 | 900. | ||
335.98 | 1000. | ||
351.04 | 1100. | ||
364.01 | 1200. | ||
376.56 | 1300. | ||
384.93 | 1400. | ||
397.48 | 1500. |
Constant pressure heat capacity of gas
Cp,gas (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
154.31 | 332.10 | Waddington G., 1949 | GT |
168.41 | 367.55 | ||
181.71 | 402.35 | ||
194.64 | 436.20 | ||
207.32 | 471.15 |
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: H2 + C6H12 = C6H14
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -124.6 ± 0.54 | kJ/mol | Chyd | Rogers, Crooks, et al., 1987 | liquid phase |
ΔrH° | -125.8 ± 2.6 | kJ/mol | Chyd | Molnar, Rachford, et al., 1984 | liquid phase; solvent: Dioxane |
ΔrH° | -128.1 ± 1.8 | kJ/mol | Chyd | Molnar, Rachford, et al., 1984 | liquid phase; solvent: Hexane |
By formula: C6H14 = C6H14
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -3.2 ± 0.79 | kJ/mol | Ciso | Prosen and Rossini, 1941 | liquid phase; Calculated from ΔHc |
By formula: H2 + C6H12 = C6H14
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -110.6 ± 0.44 | kJ/mol | Chyd | Rogers, Crooks, et al., 1987 | liquid phase |
By formula: H2 + C6H12 = C6H14
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -110.1 ± 0.56 | kJ/mol | Chyd | Rogers, Crooks, et al., 1987 | liquid phase |
By formula: H2 + C6H12 = C6H14
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -115.8 ± 0.36 | kJ/mol | Chyd | Rogers, Crooks, et al., 1987 | liquid phase |
By formula: 2H2 + C6H10 = C6H14
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -236. | kJ/mol | Chyd | Roth, Adamczak, et al., 1991 | liquid phase |
By formula: C6H14 = C6H14
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 0.92 ± 0.46 | kJ/mol | Eqk | Roganov, Kabo, et al., 1972 | gas phase; At 368 K |
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 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 |
9.82 | EQ | Lias, Ausloos, et al., 1976 | LLK |
10.08 | PI | Watanabe, Nakayama, et al., 1962 | RDSH |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
C4H8+ | 10.58 ± 0.015 | C2H6 | PI | Steiner, Giese, et al., 1961 | RDSH |
C4H9+ | 10.95 ± 0.07 | C2H5 | PI | Steiner, Giese, et al., 1961 | RDSH |
C5H10+ | 10.70 ± 0.055 | CH4 | PI | Steiner, Giese, et al., 1961 | RDSH |
C5H11+ | 10.86 ± 0.085 | CH3 | PI | Steiner, Giese, et al., 1961 | RDSH |
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
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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-1215 |
NIST MS number | 227827 |
References
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry 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]
Finke H.L., 1973
Finke H.L.,
3-Methylpentane and 3-methylheptane: low-temperature thermodynamic properties,
J. Chem. Thermodyn., 1973, 5, 247-257. [all data]
Scott D.W., 1974
Scott D.W.,
Correlation of the chemical thermodynamic properties of alkane hydrocarbons,
J. Chem. Phys., 1974, 60, 3144-3165. [all data]
Scott D.W., 1974, 2
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]
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]
Rogers, Crooks, et al., 1987
Rogers, D.W.; Crooks, E.; Dejroongruang, K.,
Enthalpies of hydrogenation of the hexenes,
J. Chem. Thermodyn., 1987, 19, 1209-1215. [all data]
Molnar, Rachford, et al., 1984
Molnar, A.; Rachford, R.; Smith, G.V.; Liu, R.,
Heats of hydrogenation by a simple and rapid flow calorimetric method,
Appl. Catal., 1984, 9, 219-223. [all data]
Prosen and Rossini, 1941
Prosen, E.J.R.; Rossini, F.D.,
Heats of isomerization of the five hexanes,
J. Res. NBS, 1941, 27, 289-310. [all data]
Roth, Adamczak, et al., 1991
Roth, W.R.; Adamczak, O.; Breuckmann, R.; Lennartz, H.-W.; Boese, R.,
Die Berechnung von Resonanzenergien; das MM2ERW-Kraftfeld,
Chem. Ber., 1991, 124, 2499-2521. [all data]
Roganov, Kabo, et al., 1972
Roganov, G.N.; Kabo, G.Ya.; Andreevskii, D.N.,
Thermodynamics of the isomerization of methylpentanes and methylheptanes,
Neftekhimiya, 1972, 12, 495-500. [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]
Lias, Ausloos, et al., 1976
Lias, S.G.; Ausloos, P.; Horvath, Z.,
Charge transfer reactions in alkane and cycloalkane systems. Estimated ionization potentials,
Int. J. Chem. Kinet., 1976, 8, 725. [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, Reaction thermochemistry 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 S°gas Entropy of gas at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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