Pentane, 3-methyl-

Formula: C₆H₁₄
Molecular weight: 86.1754
IUPAC Standard InChI: InChI=1S/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H3
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
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Other names: 3-Methylpentane; (C2H5)2CHCH3; UN 1208; UN 2462
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Gas phase thermochemistry data

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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
Δ_fH°_gas	-41.02 ± 0.23	kcal/mol	Ccb	Prosen and Rossini, 1945	ALS
Quantity	Value	Units	Method	Reference	Comment
S°_gas	91.51 ± 0.16	cal/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

C_p,gas (cal/mol*K)	Temperature (K)	Reference	Comment
23.64	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
31.030	273.15
33.49 ± 0.1	298.15
33.671	300.
43.301	400.
51.979	500.
59.500	600.
65.901	700.
71.401	800.
76.200	900.
80.301	1000.
83.901	1100.
87.000	1200.
90.000	1300.
92.000	1400.
95.000	1500.

Constant pressure heat capacity of gas

C_p,gas (cal/mol*K)	Temperature (K)	Reference	Comment
36.881	332.10	Waddington G., 1949	GT
40.251	367.55
43.430	402.35
46.520	436.20
49.551	471.15

Reaction thermochemistry data

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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

+ = Pentane, 3-methyl-

By formula: H₂ + C₆H₁₂ = C₆H₁₄

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-29.78 ± 0.13	kcal/mol	Chyd	Rogers, Crooks, et al., 1987	liquid phase
Δ_rH°	-30.06 ± 0.63	kcal/mol	Chyd	Molnar, Rachford, et al., 1984	liquid phase; solvent: Dioxane
Δ_rH°	-30.61 ± 0.44	kcal/mol	Chyd	Molnar, Rachford, et al., 1984	liquid phase; solvent: Hexane

= Pentane, 3-methyl-

By formula: C₆H₁₄ = C₆H₁₄

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-0.76 ± 0.19	kcal/mol	Ciso	Prosen and Rossini, 1941	liquid phase; Calculated from ΔHc

+ = Pentane, 3-methyl-

By formula: H₂ + C₆H₁₂ = C₆H₁₄

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-26.43 ± 0.11	kcal/mol	Chyd	Rogers, Crooks, et al., 1987	liquid phase

+ = Pentane, 3-methyl-

By formula: H₂ + C₆H₁₂ = C₆H₁₄

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-26.31 ± 0.13	kcal/mol	Chyd	Rogers, Crooks, et al., 1987	liquid phase

+ = Pentane, 3-methyl-

By formula: H₂ + C₆H₁₂ = C₆H₁₄

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-27.68 ± 0.086	kcal/mol	Chyd	Rogers, Crooks, et al., 1987	liquid phase

2 + = Pentane, 3-methyl-

By formula: 2H₂ + C₆H₁₀ = C₆H₁₄

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-56.3	kcal/mol	Chyd	Roth, Adamczak, et al., 1991	liquid phase

= Pentane, 3-methyl-

By formula: C₆H₁₄ = C₆H₁₄

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	0.22 ± 0.11	kcal/mol	Eqk	Roganov, Kabo, et al., 1972	gas phase; At 368 K

Henry's Law data

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Data compiled by: Rolf Sander

Henry's Law constant (water solution)

k_H(T) = k°_H exp(d(ln(k_H))/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(k_H))/d(1/T) = Temperature dependence constant (K)

k°_H (mol/(kg*bar))	Method	Reference	Comment
0.00088	Q	N/A	missing citation give several references for the Henry's law constants but don't assign them to specific species.
0.00059	L	N/A
0.00059	V	N/A

References

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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]

Notes

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Symbols used in this document:

C_p,gas	Constant pressure heat capacity of gas
S°_gas	Entropy of gas at standard conditions
d(ln(k_H))/d(1/T)	Temperature dependence parameter for Henry's Law constant
k°_H	Henry's Law constant at 298.15K
Δ_fH°_gas	Enthalpy of formation of gas at standard conditions
Δ_rH°	Enthalpy of reaction at standard conditions

Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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