Heptane
- Formula: C7H16
- Molecular weight: 100.2019
- IUPAC Standard InChIKey: IMNFDUFMRHMDMM-UHFFFAOYSA-N
- CAS Registry Number: 142-82-5
- 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. - Isotopologues:
- Other names: n-Heptane; Dipropylmethane; Heptyl hydride; Skellysolve C; n-C7H16; Eptani; Heptan; Heptanen; Gettysolve-C; NSC 62784
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Gas 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
DRB - Donald R. Burgess, Jr.
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°gas | -44.89 ± 0.19 | kcal/mol | Ccb | Prosen and Rossini, 1945 | ALS |
ΔfH°gas | -45.24 | kcal/mol | N/A | Davies and Gilbert, 1941 | Value computed using ΔfHliquid° value of -225.9±1.3 kj/mol from Davies and Gilbert, 1941 and ΔvapH° value of 36.6 kj/mol from Prosen and Rossini, 1945.; DRB |
Constant pressure heat capacity of gas
Cp,gas (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
30.509 | 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., 1944, Pitzer K.S., 1946].; GT |
36.960 | 273.15 | ||
39.48 ± 0.07 | 298.15 | ||
39.670 | 300. | ||
50.349 | 400. | ||
60.251 | 500. | ||
68.700 | 600. | ||
75.801 | 700. | ||
81.800 | 800. | ||
86.900 | 900. | ||
91.200 | 1000. | ||
94.900 | 1100. | ||
98.100 | 1200. | ||
101.00 | 1300. | ||
104.00 | 1400. | ||
106.00 | 1500. |
Constant pressure heat capacity of gas
Cp,gas (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
45.770 ± 0.045 | 357.10 | Waddington G., 1947 | GT |
47.510 ± 0.048 | 373.15 | ||
50.370 ± 0.050 | 400.40 | ||
53.850 ± 0.055 | 434.35 | ||
57.000 ± 0.057 | 466.10 |
Phase change data
Go To: Top, Gas 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:
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 | 371.5 ± 0.3 | K | AVG | N/A | Average of 215 out of 227 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 182.6 ± 0.4 | K | AVG | N/A | Average of 51 out of 52 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Ttriple | 182.56 ± 0.03 | K | AVG | N/A | Average of 26 out of 31 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tc | 540. ± 2. | K | AVG | N/A | Average of 27 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Pc | 27.0 ± 0.3 | atm | AVG | N/A | Average of 18 out of 19 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Vc | 0.428 | l/mol | N/A | Ambrose and Tsonopoulos, 1995 | |
Vc | 0.425 | l/mol | N/A | Zawisza and Vejrosta, 1982 | Uncertainty assigned by TRC = 0.001 l/mol; Visual; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ρc | 2.35 ± 0.07 | mol/l | AVG | N/A | Average of 12 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 8.6 ± 0.8 | kcal/mol | AVG | N/A | Average of 7 values; Individual data points |
Enthalpy of vaporization
ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
7.593 | 371.6 | N/A | Majer and Svoboda, 1985 | |
8.29 | 345. | N/A | Segura, Wisniak, et al., 2002 | Based on data from 330. to 371. K.; AC |
8.41 | 343. | N/A | Ortega, González, et al., 2001 | Based on data from 328. to 393. K.; AC |
8.63 | 312. | A | Stephenson and Malanowski, 1987 | Based on data from 297. to 375. K. See also Forziati, Norris, et al., 1949.; AC |
8.63 | 313. | N/A | Michou-Saucet, Jose, et al., 1984 | Based on data from 298. to 338. K.; AC |
8.63 | 313. | N/A | Sipowska and Wieczorek, 1984 | Based on data from 298. to 363. K.; AC |
8.51 ± 0.02 | 313. | C | Majer, Svoboda, et al., 1979 | AC |
8.22 ± 0.02 | 333. | C | Majer, Svoboda, et al., 1979 | AC |
7.91 ± 0.02 | 353. | C | Majer, Svoboda, et al., 1979 | AC |
8.70 | 303. | N/A | Van Ness, Soczek, et al., 1967 | Based on data from 288. to 348. K.; AC |
8.25 ± 0.02 | 331. | C | Waddington, Todd, et al., 1947 | AC |
7.93 ± 0.02 | 350. | C | Waddington, Todd, et al., 1947 | AC |
8.46 | 328. | N/A | Thomson, 1946 | Based on data from 313. to 398. K.; AC |
8.60 | 314. | MM | Willingham, Taylor, et al., 1945 | Based on data from 299. to 372. K.; AC |
7.65 | 371. | C | Pitzer K.S., 1940 | AC |
8.48 | 325. | EB | Smith, 1940 | Based on data from 310. to 397. K.; AC |
Enthalpy of vaporization
ΔvapH =
A exp(-βTr) (1 − Tr)β
ΔvapH =
Enthalpy of vaporization (at saturation pressure)
(kcal/mol)
Tr = reduced temperature (T / Tc)
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Temperature (K) | A (kcal/mol) | β | Tc (K) | Reference | Comment |
---|---|---|---|---|---|
298. to 363. | 12.83 | 0.2831 | 540.2 | Majer and Svoboda, 1985 |
Antoine Equation Parameters
log10(P) = A − (B / (T + C))
P = vapor pressure (atm)
T = temperature (K)
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Temperature (K) | A | B | C | Reference | Comment |
---|---|---|---|---|---|
185.29 to 295.60 | 4.81232 | 1635.409 | -27.338 | Carruth and Kobayashi, 1973 | Coefficents calculated by NIST from author's data. |
299.07 to 372.43 | 4.02261 | 1268.636 | -56.199 | Williamham, Taylor, et al., 1945 |
Enthalpy of sublimation
ΔsubH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
13.8 | 183. | B | Bondi, 1963 | AC |
Enthalpy of fusion
ΔfusH (kcal/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
3.3437 | 182.57 | Van Miltenburg, Van den Berg, et al., 1987 | DH |
3.3587 | 182.59 | Schaake, Offringa, et al., 1979 | DH |
3.3549 | 182.55 | Huffman, Gross, et al., 1961 | DH |
3.3549 | 182.55 | McCullough and Messerly, 1961 | DH |
3.3513 | 182.56 | Douglas, Furukawa, et al., 1954 | DH |
3.3513 | 182.56 | Ginnings and Furukawa, 1953 | DH |
3.35581 | 182.52 | Pitzer K.S., 1940 | DH |
3.3602 | 182.7 | Meijer, Blok, et al., 1977 | DH |
3.3607 | 182.56 | Van Miltenburg, 1972 | DH |
3.35339 | 182.56 | Oetting F.L., 1963 | DH |
3.356 | 182.6 | Domalski and Hearing, 1996 | AC |
3.3850 | 182.2 | Huffman, Parks, et al., 1930 | DH |
3.3850 | 182.2 | Parks, Huffman, et al., 1930 | DH |
Entropy of fusion
ΔfusS (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
18.39 | 182.59 | Schaake, Offringa, et al., 1979 | DH |
18.38 | 182.55 | Huffman, Gross, et al., 1961 | DH |
18.38 | 182.55 | McCullough and Messerly, 1961 | DH |
18.84 | 182.56 | Douglas, Furukawa, et al., 1954 | DH |
18.36 | 182.56 | Ginnings and Furukawa, 1953 | DH |
18.39 | 182.52 | Pitzer K.S., 1940 | DH |
18.4 | 182.7 | Meijer, Blok, et al., 1977 | DH |
18.41 | 182.56 | Van Miltenburg, 1972 | DH |
18.36 | 182.56 | Oetting F.L., 1963 | DH |
18.58 | 182.2 | Huffman, Parks, et al., 1930 | DH |
18.58 | 182.2 | Parks, Huffman, et al., 1930 | DH |
Temperature of phase transition
Ttrs (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|
182.586 | crystaline, I | liquid | Holzhauer and Ziegler, 1975 | DH |
Mass spectrum (electron ionization)
Go To: Top, Gas 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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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 | D.HENNEBERG, MAX-PLANCK INSTITUTE, MULHEIM, WEST GERMANY |
NIST MS number | 61276 |
References
Go To: Top, Gas 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]
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., 1944
Pitzer K.S.,
Thermodynamics of gaseous paraffins. Specific heat and related properties,
Ind. Eng. Chem., 1944, 36, 829-831. [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., 1947
Waddington G.,
An improved flow calorimeter. Experimental vapor heat capacities and heats of vaporization of n-heptane and 2,2,3-trimethylbutane,
J. Am. Chem. Soc., 1947, 69, 22-30. [all data]
Ambrose and Tsonopoulos, 1995
Ambrose, D.; Tsonopoulos, C.,
Vapor-Liquid Critical Properties of Elements and Compounds. 2. Normal Alkenes,
J. Chem. Eng. Data, 1995, 40, 531-546. [all data]
Zawisza and Vejrosta, 1982
Zawisza, A.; Vejrosta, J.,
High-pressure liquid-vapor equilibria, critical stat, and p(V, T, x) up to 573.15 K and 5.066 MPa for (heptane + propan-1-ol),
J. Chem. Thermodyn., 1982, 14, 239-49. [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]
Segura, Wisniak, et al., 2002
Segura, Hugo; Wisniak, Jaime; Galindo, Graciela; Reich, Ricardo,
Phase Equilibria in the Systems 1-Hexene + Heptane and 1-Hexene + Ethyl 1,1-Dimethylethyl Ether + Heptane at 94.00 kPa,
Physics and Chemistry of Liquids, 2002, 40, 1, 67-81, https://doi.org/10.1080/00319100208086650
. [all data]
Ortega, González, et al., 2001
Ortega, Juan; González, Carmelo; Galván, Salvador,
Vapor-Liquid Equilibria for Binary Systems Composed of a Propyl Ester (Ethanoate, Propanoate, Butanoate) + an n -Alkane (C 7 , C 9 ),
J. Chem. Eng. Data, 2001, 46, 4, 904-912, https://doi.org/10.1021/je000358a
. [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]
Forziati, Norris, et al., 1949
Forziati, Alphonse F.; Norris, William R.; Rossini, Frederick D.,
Vapor pressures and boiling points of sixty API-NBS hydrocarbons,
J. RES. NATL. BUR. STAN., 1949, 43, 6, 555-17, https://doi.org/10.6028/jres.043.050
. [all data]
Michou-Saucet, Jose, et al., 1984
Michou-Saucet, Marie-Annie; Jose, Jacques; Michou-Saucet, Christian; Merlin, J.C.,
Pressions de vapeur et enthalpies libres d'exces de systemes binaires: Hexamethylphosphorotriamide (HMPT) + n-hexane; n-heptane; n-octane: A 298,15 K; 303,15 K; 313,15 K; 323,15 K; 333,15 K,
Thermochimica Acta, 1984, 75, 1-2, 85-106, https://doi.org/10.1016/0040-6031(84)85009-1
. [all data]
Sipowska and Wieczorek, 1984
Sipowska, Jadwiga T.; Wieczorek, Stefan A.,
Vapour pressures and excess Gibbs free energies of (cyclohexanol + n-heptane) between 303.147 and 373.278 K,
The Journal of Chemical Thermodynamics, 1984, 16, 7, 693-699, https://doi.org/10.1016/0021-9614(84)90051-X
. [all data]
Majer, Svoboda, et al., 1979
Majer, Vladimír; Svoboda, Václav; Hála, Slavoj; Pick, Jirí,
Temperature dependence of heats of vaporization of saturated hydrocarbons C5-C8; Experimental data and an estimation method,
Collect. Czech. Chem. Commun., 1979, 44, 3, 637-651, https://doi.org/10.1135/cccc19790637
. [all data]
Van Ness, Soczek, et al., 1967
Van Ness, Hendrick C.; Soczek, C.A.; Peloquin, G.L.; Machado, R.L.,
Thermodynamic excess properties of three alcohol-hydrocarbon systems,
J. Chem. Eng. Data, 1967, 12, 2, 217-224, https://doi.org/10.1021/je60033a017
. [all data]
Waddington, Todd, et al., 1947
Waddington, Guy; Todd, Samuel S.; Huffman, Hugh M.,
An Improved Flow Calorimeter. Experimental Vapor Heat Capacities and Heats of Vaporization of n-Heptane and 2,2,3-Trimethylbutane 1,
J. Am. Chem. Soc., 1947, 69, 1, 22-30, https://doi.org/10.1021/ja01193a007
. [all data]
Thomson, 1946
Thomson, George Wm.,
The Antoine Equation for Vapor-pressure Data.,
Chem. Rev., 1946, 38, 1, 1-39, https://doi.org/10.1021/cr60119a001
. [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]
Pitzer K.S., 1940
Pitzer K.S.,
The thermodynamics of n-heptane and 2,2,4-trimethylpentane, including heat capacities, heats of fusion and vaporization and entropies,
J. Am. Chem. Soc., 1940, 62, 1224-1227. [all data]
Smith, 1940
Smith, E.R.,
Boiling points of n-heptane and 2,2,4-trimethylpentane over the range 100- to 1,500-millimeter pressure,
J. RES. NATL. BUR. STAN., 1940, 24, 3, 229-17, https://doi.org/10.6028/jres.024.010
. [all data]
Carruth and Kobayashi, 1973
Carruth, Grant F.; Kobayashi, Riki,
Vapor pressure of normal paraffins ethane through n-decane from their triple points to about 10 mm mercury,
J. Chem. Eng. Data, 1973, 18, 2, 115-126, https://doi.org/10.1021/je60057a009
. [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]
Bondi, 1963
Bondi, A.,
Heat of Siblimation of Molecular Crystals: A Catalog of Molecular Structure Increments.,
J. Chem. Eng. Data, 1963, 8, 3, 371-381, https://doi.org/10.1021/je60018a027
. [all data]
Van Miltenburg, Van den Berg, et al., 1987
Van Miltenburg, J.C.; Van den Berg, G.J.K.; Van Bommel, M.J.,
Construction of an adiabatic calorimeter. Measurements of the molar heat capacity of synthetic sapphire and of n-heptane,
J. Chem. Thermodynam., 1987, 19, 1129-1137. [all data]
Schaake, Offringa, et al., 1979
Schaake, R.C.F.; Offringa, J.C.A.; van der Berg, G.J.K.; van Miltenburg, J.C.,
Phase transitions in solids, studied by adiabatic calorimetry. I. Design and test of an automatic adiabatic calorimeter,
J. Royal Netherlands Chem. Soc., 1979, 98, 408-412. [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]
McCullough and Messerly, 1961
McCullough, J.P.; Messerly, J.F.,
The chemical thermodynamic properties of hydrocarbons and related substances,
Bureau of Mines Bulletin, 1961, 596, pp. [all data]
Douglas, Furukawa, et al., 1954
Douglas, T.B.; Furukawa, G.T.; McCoskey, R.E.; Ball, A.F.,
Calorimetric properties of normal heptane from 0 to 520 K,
J. Res., 1954, NBS 53, 139-153. [all data]
Ginnings and Furukawa, 1953
Ginnings, D.C.; Furukawa, G.T.,
Heat capacity standards for the range 14 to 1200°K,
J. Am. Chem. Soc., 1953, 75, 522-527. [all data]
Meijer, Blok, et al., 1977
Meijer, E.L.; Blok, J.G.; Kroon, J.; Oonk, H.A.J.,
The carvoxime system. IV. Heat capacities and enthalpies of melting of DL-carvoxime, L-carvoxime and standard n-heptane,
Thermochim. Acta, 1977, 20, 325-334. [all data]
Van Miltenburg, 1972
Van Miltenburg, J.C.,
Construction of an adiabatic calorimeter. Thermodynamic properties of standard n-heptane from 155 to 270K and of 2,2-dichloropropane from 135 to 270K,
J. Chem. Thermodynam., 1972, 4, 773-782. [all data]
Oetting F.L., 1963
Oetting F.L.,
The heat capacity and entropy of 2-methyl-2-propanol from 15 to 330 K,
J. Phys. Chem., 1963, 67, 2757-2761. [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]
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]
Parks, Huffman, et al., 1930
Parks, G.S.; Huffman, H.M.; Thomas, S.B.,
Thermal data on organic compounds. VI. The heat capacities, entropies and free energies of some saturated, non-benzenoid hydrocarbons,
J. Am. Chem. Soc., 1930, 52, 1032-1041. [all data]
Holzhauer and Ziegler, 1975
Holzhauer, J.K.; Ziegler, W.T.,
Temperature dependence of excess thermodynamic properties of n-heptane-toluene, methylcyclohexane-toluene, and n-heptane-methylcyclohexane systems,
J. Phys. Chem., 1975, 79(6), 590-604. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Phase change data, Mass spectrum (electron ionization), References
- Symbols used in this document:
Cp,gas Constant pressure heat capacity of gas Pc Critical pressure Tboil Boiling point Tc Critical temperature Tfus Fusion (melting) point Ttriple Triple point temperature Ttrs Temperature of phase transition Vc Critical volume ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfusH Enthalpy of fusion ΔfusS Entropy of fusion ΔsubH Enthalpy of sublimation 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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