Pentane, 3-ethyl-
- Formula: C7H16
- Molecular weight: 100.2019
- IUPAC Standard InChIKey: AORMDLNPRGXHHL-UHFFFAOYSA-N
- CAS Registry Number: 617-78-7
- 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-Ethylpentane
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Condensed phase thermochemistry data
Go To: Top, Phase change 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
DH - Eugene S. Domalski and Elizabeth D. Hearing
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°liquid | -225.0 ± 1.2 | kJ/mol | Ccb | Prosen and Rossini, 1945 | ALS |
ΔfH°liquid | -226.7 ± 1.3 | kJ/mol | Ccb | Davies and Gilbert, 1941 | ALS |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°liquid | -4816.3 ± 1.1 | kJ/mol | Ccb | Prosen and Rossini, 1945 | Corresponding ΔfHºliquid = -224.9 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
ΔcH°liquid | -4814.0 ± 1.3 | kJ/mol | Ccb | Davies and Gilbert, 1941 | Corresponding ΔfHºliquid = -227.2 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
Quantity | Value | Units | Method | Reference | Comment |
S°liquid | 314.55 | J/mol*K | N/A | Huffman, Gross, et al., 1961 | DH |
S°liquid | 312.1 | J/mol*K | N/A | Huffman, Parks, et al., 1930 | Extrapolation below 90 K, 68.87 J/mol*K.; DH |
Constant pressure heat capacity of liquid
Cp,liquid (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
219.58 | 298.15 | Huffman, Gross, et al., 1961 | T = 10 to 300 K.; DH |
217.6 | 294.8 | Huffman, Parks, et al., 1930 | T = 92 to 295 K. Value is unsmoothed experimental datum.; DH |
Phase change data
Go To: Top, Condensed phase thermochemistry 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:
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
DH - Eugene S. Domalski and Elizabeth D. Hearing
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 366.6 ± 0.2 | K | AVG | N/A | Average of 24 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 154.4 ± 0.2 | K | AVG | N/A | Average of 8 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Ttriple | 154.5 ± 0.2 | K | AVG | N/A | Average of 7 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tc | 540.6 ± 0.4 | K | N/A | Daubert, 1996 | |
Tc | 540.57 | K | N/A | McMicking and Kay, 1965 | Uncertainty assigned by TRC = 0.4 K; TRC |
Tc | 540.75 | K | N/A | Edgar and Calingaert, 1929 | Uncertainty assigned by TRC = 0.5 K; measured by Keys and Kleinschmidt; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Pc | 28.9 ± 0.4 | bar | N/A | Daubert, 1996 | |
Pc | 28.908 | bar | N/A | McMicking and Kay, 1965 | Uncertainty assigned by TRC = 0.4053 bar; TRC |
Pc | 28.979 | bar | N/A | Edgar and Calingaert, 1929 | Uncertainty assigned by TRC = 0.5066 bar; measured by Keys and Kleinschmidt; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Vc | 0.416 | l/mol | N/A | Daubert, 1996 | |
Quantity | Value | Units | Method | Reference | Comment |
ρc | 2.41 ± 0.04 | mol/l | N/A | Daubert, 1996 | |
ρc | 2.41 | mol/l | N/A | McMicking and Kay, 1965 | Uncertainty assigned by TRC = 0.05 mol/l; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 35.32 | kJ/mol | N/A | Majer and Svoboda, 1985 | |
ΔvapH° | 35.1 ± 0.1 | kJ/mol | C | Svoboda, 1998 | AC |
ΔvapH° | 35.2 | kJ/mol | N/A | Reid, 1972 | AC |
ΔvapH° | 35.2 ± 0.1 | kJ/mol | C | Osborne and Ginnings, 1947 | AC |
ΔvapH° | 35.22 | kJ/mol | C | Osborne and Ginnings, 1947, 2 | ALS |
Enthalpy of vaporization
ΔvapH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
31.12 | 366.6 | N/A | Majer and Svoboda, 1985 | |
34.5 ± 0.1 | 308. | C | Svoboda, 1998 | AC |
34.1 ± 0.1 | 315. | C | Svoboda, 1998 | AC |
33.7 ± 0.1 | 232. | C | Svoboda, 1998 | AC |
33.3 ± 0.1 | 330. | C | Svoboda, 1998 | AC |
32.7 ± 0.1 | 338. | C | Svoboda, 1998 | AC |
32.2 ± 0.1 | 348. | C | Svoboda, 1998 | AC |
35.2 | 306. | A | Stephenson and Malanowski, 1987 | Based on data from 291. to 368. K.; AC |
35.0 | 309. | N/A | Willingham, Taylor, et al., 1945 | Based on data from 294. to 367. K.; AC |
34.4 | 323. | EB | Smith, 1941 | Based on data from 308. to 391. K. See also Boublik, Fried, et al., 1984.; AC |
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 |
---|---|---|---|---|---|
294.28 to 367.52 | 4.00453 | 1254.119 | -53.004 | Forziati, Norris, et al., 1949 | Coefficents calculated by NIST from author's data. |
Enthalpy of fusion
ΔfusH (kJ/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
9.548 | 154.58 | Huffman, Gross, et al., 1961 | DH |
9.55 | 154.6 | Domalski and Hearing, 1996 | AC |
9.460 | 154.3 | Huffman, Parks, et al., 1930 | DH |
Entropy of fusion
ΔfusS (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
61.77 | 154.58 | Huffman, Gross, et al., 1961 | DH |
61.31 | 154.3 | Huffman, Parks, et al., 1930 | DH |
Mass spectrum (electron ionization)
Go To: Top, Condensed phase thermochemistry data, Phase change 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
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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-3793 |
NIST MS number | 231049 |
References
Go To: Top, Condensed phase thermochemistry data, Phase change 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]
Davies and Gilbert, 1941
Davies, G.F.; Gilbert, E.C.,
Heats of combustion and formation of the nine isomeric heptanes in the liquid state,
J. Am. Chem. Soc., 1941, 63, 2730-2732. [all data]
Huffman, Gross, et al., 1961
Huffman, H.M.; Gross, M.E.; Scott, D.W.; McCullough, I.P.,
Low temperature thermodynamic properties of six isomeric heptanes,
J. Phys. Chem., 1961, 65, 495-503. [all data]
Huffman, Parks, et al., 1930
Huffman, H.M.; Parks, G.S.; Thomas, S.B.,
Thermal data on organic compounds. VIII. The heat capacities, entropies and free energies of the isomeric heptanes,
J. Am. Chem. Soc., 1930, 52, 3241-3251. [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]
McMicking and Kay, 1965
McMicking, J.H.; Kay, W.B.,
Vapor Pressures and Saturated Liquid and Vapor Densities of The Isomeric Heptanes and Isomeric Octanes,
Proc., Am. Pet. Inst., Sect. 3, 1965, 45, 75-90. [all data]
Edgar and Calingaert, 1929
Edgar, G.; Calingaert, G.,
Preparation and Properties of the Isomeric Heptanes II. Physical Prop. properties,
J. Am. Chem. Soc., 1929, 51, 1540. [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]
Svoboda, 1998
Svoboda, V.,
Enthalpies of vaporization, and the cohesive and internal energies of 2,2-dimethylpentane, 2,4-dimethylpentane, 2,2,3-trimethylpentane, 2,3,3-trimethylpentane, and 3-ethylpentane,
The Journal of Chemical Thermodynamics, 1998, 30, 11, 1411-1417, https://doi.org/10.1006/jcht.1998.0414
. [all data]
Reid, 1972
Reid, Robert C.,
Handbook on vapor pressure and heats of vaporization of hydrocarbons and related compounds, R. C. Wilhort and B. J. Zwolinski, Texas A Research Foundation. College Station, Texas(1971). 329 pages.$10.00,
AIChE J., 1972, 18, 6, 1278-1278, https://doi.org/10.1002/aic.690180637
. [all data]
Osborne and Ginnings, 1947
Osborne, Nathan S.; Ginnings, Defoe C.,
Measurements of heat of vaporization and heat capacity of a number of hydrocarbons,
J. RES. NATL. BUR. STAN., 1947, 39, 5, 453-17, https://doi.org/10.6028/jres.039.031
. [all data]
Osborne and Ginnings, 1947, 2
Osborne, N.S.; Ginnings, D.C.,
Measurements of heat of vaporization and heat capacity of a number of hydrocarbons,
J. Res. NBS, 1947, 39, 453-477. [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]
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]
Smith, 1941
Smith, E.R.,
Boiling points of benzene, 2,2,3-trimethylbutane, 3-ethylpentane, and 2,2,4,4-tetramethylpentane within the range 100 to 1,500 millimeters of mercury,
J. RES. NATL. BUR. STAN., 1941, 26, 2, 129-17, https://doi.org/10.6028/jres.026.004
. [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]
Forziati, Norris, et al., 1949
Forziati, A.F.; Norris, W.R.; Rossini, F.D.,
Vapor Pressures and Boiling Points of Sixty API-NBS Hydrocarbons,
J. Res. Natl. Bur. Stand. (U.S.), 1949, 43, 6, 555-563, https://doi.org/10.6028/jres.043.050
. [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]
Notes
Go To: Top, Condensed phase thermochemistry data, Phase change data, Mass spectrum (electron ionization), References
- Symbols used in this document:
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 ΔcH°liquid Enthalpy of combustion of liquid 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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