Pentane, 2,3,4-trimethyl-
- Formula: C8H18
- Molecular weight: 114.2285
- IUPAC Standard InChI: InChI=1S/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3
- IUPAC Standard InChIKey: RLPGDEORIPLBNF-UHFFFAOYSA-N
- CAS Registry Number: 565-75-3
- 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: 2,3,4-Trimethylpentane; (CH3)2CHCH(CH3)CH(CH3)2
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Gas phase thermochemistry data
Go To: Top, Reaction thermochemistry 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 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 | -51.97 ± 0.40 | kcal/mol | Ccb | Prosen and Rossini, 1945 | ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| S°gas | 102.10 ± 0.30 | cal/mol*K | N/A | Pitzer K.S., 1941 | GT |
Constant pressure heat capacity of gas
| Cp,gas (cal/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 55.81 ± 0.11 | 373.15 | Hossenlopp I.A., 1981 | Please also see Pitzer K.S., 1941, Barrow G.M., 1951.; GT |
| 58.91 ± 0.12 | 398.15 | ||
| 59.300 | 402.8 | ||
| 60.10 ± 0.60 | 417.0 | ||
| 61.79 ± 0.12 | 423.15 | ||
| 64.78 ± 0.13 | 448.15 | ||
| 66.200 | 463.6 | ||
| 67.65 ± 0.14 | 473.15 | ||
| 70.26 ± 0.14 | 498.15 | ||
| 72.500 | 521.6 | ||
| 72.89 ± 0.15 | 523.15 |
Constant pressure heat capacity of gas
| Cp,gas (cal/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 29.560 | 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 good agreement with experimental data available for alkanes. However, large uncertainties could be expected at high temperatures.; GT |
| 42.110 | 273.15 | ||
| 45.8 ± 0.1 | 298.15 | ||
| 46.061 | 300. | ||
| 59.199 | 400. | ||
| 70.370 | 500. | ||
| 79.900 | 600. | ||
| 88.200 | 700. | ||
| 95.301 | 800. | ||
| 101.50 | 900. | ||
| 106.90 | 1000. | ||
| 111.70 | 1100. | ||
| 115.80 | 1200. | ||
| 120.00 | 1300. | ||
| 123.00 | 1400. | ||
| 126.00 | 1500. |
Reaction thermochemistry data
Go To: Top, Gas phase thermochemistry 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
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: C8H18 = C8H18
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -1.25 ± 0.32 | kcal/mol | Ciso | Prosen and Rossini, 1945, 2 | liquid phase; Calculated from ΔHc |
IR Spectrum
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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
Gas Phase Spectrum
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Additional Data
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| Owner | NIST Standard Reference Data Program Collection (C) 2018 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Origin | Sadtler Research Labs Under US-EPA Contract |
| State | gas |
Mass spectrum (electron ionization)
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry 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
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, 1990. |
| NIST MS number | 114222 |
References
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry 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.
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]
Pitzer K.S., 1941
Pitzer K.S.,
The thermodynamics of branched-chain paraffins. The heat capacity, heat of fusion and vaporization and entropy of 2,3,4-trimethylpentane,
J. Am. Chem. Soc., 1941, 63, 2419-2422. [all data]
Hossenlopp I.A., 1981
Hossenlopp I.A.,
Vapor heat capacities and enthalpies of vaporization of five alkane hydrocarbons,
J. Chem. Thermodyn., 1981, 13, 415-421. [all data]
Barrow G.M., 1951
Barrow G.M.,
Experimental vapor heat capacities and heats of vaporization of seven octanes,
J. Am. Chem. Soc., 1951, 73, 1824-1826. [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]
Prosen and Rossini, 1945, 2
Prosen, E.J.; Rossini, F.D.,
Heats of isomerization of the 18 octanes,
J. Res. NBS, 1945, 34, 163-174. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), References
- Symbols used in this document:
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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