Heptane
- Formula: C7H16
- Molecular weight: 100.2019
- IUPAC Standard InChI: InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3
- 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
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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:
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 |
Condensed phase 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 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 | -53.63 ± 0.19 | kcal/mol | Ccb | Prosen and Rossini, 1945 | ALS |
| ΔfH°liquid | -53.99 ± 0.30 | kcal/mol | Ccb | Davies and Gilbert, 1941 | ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔcH°liquid | -1151. ± 2. | kcal/mol | AVG | N/A | Average of 7 values; Individual data points |
| Quantity | Value | Units | Method | Reference | Comment |
| S°liquid | 78.530 | cal/mol*K | N/A | Huffman, Gross, et al., 1961 | DH |
| S°liquid | 78.389 | cal/mol*K | N/A | Douglas, Furukawa, et al., 1954 | DH |
| S°liquid | 78.599 | cal/mol*K | N/A | Pitzer K.S., 1940 | DH |
| S°liquid | 78.90 | cal/mol*K | N/A | Huffman, Parks, et al., 1930 | Extrapolation below 90 K, 71.00 J/mol*K. Based on previously published specific heat data, 30PAR/HUF.; DH |
| S°liquid | 78.01 | cal/mol*K | N/A | Parks, Huffman, et al., 1930 | Extrapolation below 90 K, 71.00 J/mol*K.; DH |
Constant pressure heat capacity of liquid
| Cp,liquid (cal/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 53.690 | 298.15 | Andreoli-Ball, Patterson, et al., 1988 | DH |
| 53.709 | 298.15 | Saito and Tanaka, 1988 | DH |
| 53.712 | 298.15 | Shiohama, Ogawa, et al., 1988 | DH |
| 53.270 | 293.15 | Kalali, Kohler, et al., 1987 | T = 293.15, 313.15 K.; DH |
| 53.7096 | 298.15 | Tanaka, 1987 | DH |
| 53.810 | 300. | Van Miltenburg, Van den Berg, et al., 1987 | T = 10 to 350 K.; DH |
| 53.707 | 298.15 | Wilhelm, Inglese, et al., 1987 | DH |
| 53.7239 | 298.15 | Baluja, Bravo, et al., 1985 | DH |
| 53.7239 | 298.15 | Lainez, Rodrigo, et al., 1985 | DH |
| 53.7120 | 298.15 | Tanaka, Nakamichi, et al., 1985 | DH |
| 53.707 | 298.15 | Grolier, Inglese, et al., 1984 | DH |
| 53.724 | 298.15 | Roux, Grolier, et al., 1984 | DH |
| 53.7199 | 298.15 | Kimura, Treszczanowicz, et al., 1983 | DH |
| 53.855 | 300. | Tan, Zhou, et al., 1983 | T = 220 to 380 K.; DH |
| 53.73 | 298.15 | Tanaka, 1982 | DH |
| 53.54 | 298. | Zaripov, 1982 | T = 298, 323, 363 K.; DH |
| 53.702 | 298.15 | Grolier, Inglese, et al., 1981 | DH |
| 53.685 | 297.860 | Kalinowska, Jedlinska, et al., 1980 | T = 185 to 300 K. Unsmoothed experimental datum.; DH |
| 53.695 | 298.15 | Brown and Ziegler, 1979 | T = 183 to 302 K. Results as equation only.; DH |
| 53.92 | 300. | Czarnota, 1979 | DH |
| 53.68 | 298.15 | Grolier, Hamedi, et al., 1979 | DH |
| 52.581 | 285. | Schaake, Offringa, et al., 1979 | T = 90 to 285 K.; DH |
| 54.13 | 333.15 | Woycicka and Kalinowska, 1978 | DH |
| 60.95 | 298.15 | Meijer, Blok, et al., 1977 | T = 160 to 350 K.; DH |
| 53.7063 | 298.15 | Fortier and Benson, 1976 | DH |
| 53.39 | 298. | Grigor'ev, Rastorguev, et al., 1975 | T = 300 to 463 K.; DH |
| 53.583 | 298.15 | Holzhauer and Ziegler, 1975 | T = 182 to 312 K. Cp = 866.18820 - 9.9628490T + 0.054561085T2 - 0.00013079634T3 + 1.1957392x10-7T4 J/mol*K.; DH |
| 54.142 | 303.15 | Woycicka and Kalinowska, 1975 | DH |
| 53.85 | 298.15 | Diaz pena and Renuncio, 1974 | T = 298 to 323 K.; DH |
| 54.142 | 298.15 | Kalinowska and Woycicka, 1973 | DH |
| 50.10 | 250. | Van Miltenburg, 1972 | T = 130 to 263 K.; DH |
| 78.540 | 298.15 | Oetting F.L., 1963 | DH |
| 53.760 | 298.15 | Huffman, Gross, et al., 1961 | T = 10 to 300 K.; DH |
| 53.760 | 298.15 | McCullough and Messerly, 1961 | T = 10 to 370 K. Csat(liq) = 56.582 - 0.14490T + 5.7813x10-4T2 - 4.1667x10-7T3 cal/mol*K.; DH |
| 59.11 | 332. | Swietoslawski and Zielenkiewicz, 1958 | Mean value 22 to 96 C.; DH |
| 55.719 | 299.8 | Helfrey, Heiser, et al., 1955 | T = 70 to 220 F.; DH |
| 53.714 | 298.15 | Douglas, Furukawa, et al., 1954 | T = 20 to 520 K.; DH |
| 53.714 | 298.15 | Ginnings and Furukawa, 1953 | T = 25 to 520 K.; DH |
| 53.740 | 298.15 | Osborne and Ginnings, 1947 | T = 278 to 318 K.; DH |
| 53.681 | 296.5 | Pitzer K.S., 1940 | T = 15 to 318 K. Value is unsmoothed experimental datum.; DH |
| 50.50 | 298. | Bykov, 1939 | DH |
| 50.41 | 300.8 | Phillip, 1939 | DH |
| 53.30 | 298. | Vold, 1937 | Cp given as 0.532 cal/g*K.; DH |
| 53.61 | 298.1 | Richards and Wallace, 1932 | T = 293 to 323 K.; DH |
| 53.11 | 299.2 | Parks, Huffman, et al., 1930 | T = 90 to 300 K. Value is unsmoothed experimental datum.; DH |
| 51.86 | 303. | Willams and Daniels, 1924 | T = 303 to 350 K. Equation only.; DH |
Phase change 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:
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)
View plot Requires a JavaScript / HTML 5 canvas capable browser.
| 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)
View plot Requires a JavaScript / HTML 5 canvas capable browser.
| 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 |
Reaction thermochemistry data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Site Links, NIST Free Links, NIST Subscription Links, 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:
MS - José A. Martinho Simões
ALS - 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
(solution) +
(solution) = C14H21MnO2 (solution) +
(solution)
By formula: C8H5MnO3 (solution) + C7H16 (solution) = C14H21MnO2 (solution) + CO (solution)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 47. ± 2. | kcal/mol | AVG | N/A | Average of 18 values; Individual data points |
(solution) +
(solution) = C12H16CrO5 (solution) +
(solution)
By formula: C6CrO6 (solution) + C7H16 (solution) = C12H16CrO5 (solution) + CO (solution)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 27.1 ± 0.8 | kcal/mol | AVG | N/A | Average of 13 values; Individual data points |
C12H16CrO5 (solution) = (solution) + C5CrO5 (solution)
By formula: C12H16CrO5 (solution) = C7H16 (solution) + C5CrO5 (solution)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 9.61 | kcal/mol | N/A | Morse, Parker, et al., 1989 | solvent: Heptane; The reaction enthalpy was derived by using the LPHP value for the enthalpy of cleavage of Cr-CO bond in Cr(CO)6, 36.81 kcal/mol Lewis, Golden, et al., 1984, toghether with a PAC value for the reaction Cr(CO)6(solution) + n-C7H16(solution) = Cr(CO)5(n-C7H16)(solution) + CO(solution), 27.20 kcal/mol Morse, Parker, et al., 1989; MS |
| ΔrH° | 9.8 | kcal/mol | N/A | Yang, Vaida, et al., 1988 | solvent: Heptane; The reaction enthalpy was derived by using the LPHP value for the enthalpy of cleavage of Cr-CO bond in Cr(CO)6, 36.81 kcal/mol Lewis, Golden, et al., 1984, toghether with a PAC value for the reaction Cr(CO)6(solution) + n-C7H16(solution) = Cr(CO)5(n-C7H16)(solution) + CO(solution), 26.98 kcal/mol Yang, Peters, et al., 1986; MS |
+
=
By formula: H2 + C7H14 = C7H16
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -29.8 ± 0.5 | kcal/mol | AVG | N/A | Average of 6 values; Individual data points |
C12H16MoO5 (solution) = C5MoO5 (solution) + (solution)
By formula: C12H16MoO5 (solution) = C5MoO5 (solution) + C7H16 (solution)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 8.70 | kcal/mol | N/A | Morse, Parker, et al., 1989 | solvent: Heptane; The reaction enthalpy was derived by using the LPHP value for the enthalpy of cleavage of Mo-CO bond in Mo(CO)6, 40.51 kcal/mol Lewis, Golden, et al., 1984, toghether with a PAC value for the reaction Mo(CO)6(solution) + n-C7H16(solution) = Mo(CO)5(n-C7H16)(solution) + CO(solution), 31.81 kcal/mol Morse, Parker, et al., 1989; MS |
C12H16O5W (solution) = C5O5W (solution) + (solution)
By formula: C12H16O5W (solution) = C5O5W (solution) + C7H16 (solution)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 13.4 | kcal/mol | N/A | Morse, Parker, et al., 1989 | solvent: Heptane; The reaction enthalpy was derived by using the LPHP value for the enthalpy of cleavage of W-CO bond in W(CO)6, 46.01 kcal/mol Lewis, Golden, et al., 1984, toghether with a PAC value for the reaction W(CO)6(solution) + n-C7H16(solution) = W(CO)5(n-C7H16)(solution) + CO(solution), 32.60 kcal/mol Morse, Parker, et al., 1989; MS |
(solution) +
(solution) = C12H16MoO5 (solution) +
(solution)
By formula: C6MoO6 (solution) + C7H16 (solution) = C12H16MoO5 (solution) + CO (solution)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 32.3 ± 2.9 | kcal/mol | PAC | Johnson, Popov, et al., 1991 | solvent: Heptane; The reaction enthalpy relies on 0.67 for the quantum yield of CO dissociation.; MS |
| ΔrH° | 31.8 ± 1.3 | kcal/mol | PAC | Morse, Parker, et al., 1989 | solvent: Heptane; The reaction enthalpy relies on 0.67 for the quantum yield of CO dissociation; MS |
+
=
By formula: H2 + C7H14 = C7H16
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -28.32 ± 0.07 | kcal/mol | Chyd | Rogers and Dejroongruang, 1988 | liquid phase; solvent: Hydrocarbone; ALS |
| ΔrH° | -28.01 ± 0.68 | kcal/mol | Chyd | Rogers and Siddiqui, 1975 | liquid phase; solvent: n-Hexane; ALS |
=
By formula: C7H16 = C7H16
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -0.14 ± 0.23 | kcal/mol | Ccb | Prosen and Rossini, 1941 | liquid phase; Heat of Isomerization; ALS |
| ΔrH° | -0.52 ± 0.27 | kcal/mol | Ccb | Prosen and Rossini, 1941 | gas phase; Heat of Isomerization; ALS |
=
By formula: C7H16 = C7H16
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -3.42 ± 0.28 | kcal/mol | Ccb | Prosen and Rossini, 1941 | liquid phase; Heat of Isomerization; ALS |
| ΔrH° | -4.45 ± 0.32 | kcal/mol | Ccb | Prosen and Rossini, 1941 | gas phase; Heat of Isomerization; ALS |
=
By formula: C7H16 = C7H16
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -2.18 ± 0.26 | kcal/mol | Ccb | Prosen and Rossini, 1941 | liquid phase; Heat of Isomerization; ALS |
| ΔrH° | -2.80 ± 0.30 | kcal/mol | Ccb | Prosen and Rossini, 1941 | gas phase; Heat of Isomerization; ALS |
=
By formula: C7H16 = C7H16
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -2.54 ± 0.16 | kcal/mol | Ccb | Prosen and Rossini, 1941 | liquid phase; Heat of Isomerization; ALS |
| ΔrH° | -3.40 ± 0.22 | kcal/mol | Ccb | Prosen and Rossini, 1941 | gas phase; Heat of Isomerization; ALS |
=
By formula: C7H16 = C7H16
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -2.44 ± 0.15 | kcal/mol | Ccb | Prosen and Rossini, 1941 | liquid phase; Heat of Isomerization; ALS |
| ΔrH° | -3.24 ± 0.21 | kcal/mol | Ccb | Prosen and Rossini, 1941 | gas phase; Heat of Isomerization; ALS |
=
By formula: C7H16 = C7H16
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -3.00 ± 0.22 | kcal/mol | Ccb | Prosen and Rossini, 1941 | liquid phase; Heat of Isomerization; ALS |
| ΔrH° | -4.17 ± 0.27 | kcal/mol | Ccb | Prosen and Rossini, 1941 | gas phase; Heat of Isomerization; ALS |
(solution) +
(solution) = C12H16O5W (solution) +
(solution)
By formula: C6O6W (solution) + C7H16 (solution) = C12H16O5W (solution) + CO (solution)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 32.60 ± 0.41 | kcal/mol | PAC | Morse, Parker, et al., 1989 | solvent: Heptane; The reaction enthalpy relies on 0.72 for the quantum yield of CO dissociation; MS |
(solution) +
(solution) = C15H22CrO2 (solution) +
(solution)
By formula: C9H6CrO3 (solution) + C7H16 (solution) = C15H22CrO2 (solution) + CO (solution)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 32.79 ± 0.31 | kcal/mol | PAC | Burkey, 1990 | solvent: Heptane; The reaction enthalpy relies on 0.72 for the quantum yield of CO dissociation; MS |
(solution) +
(solution) = C15H21O3V (solution) +
(solution)
By formula: C9H5O4V (solution) + C7H16 (solution) = C15H21O3V (solution) + CO (solution)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 25.6 ± 3.1 | kcal/mol | PAC | Johnson, Popov, et al., 1991 | solvent: Heptane; The reaction enthalpy relies on 0.80 for the quantum yield of CO dissociation.; MS |
C12H16CrO5 (solution) + (solution) =
(solution) + C10H5CrNO5 (solution)
By formula: C12H16CrO5 (solution) + C4H4N2 (solution) = C7H16 (solution) + C10H5CrNO5 (solution)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -20.1 ± 0.41 | kcal/mol | PAC | Yang, Vaida, et al., 1988 | solvent: Heptane; MS |
+
=
By formula: H2 + C7H14 = C7H16
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -27.3 ± 0.1 | kcal/mol | Chyd | Rogers and Dejroongruang, 1988 | liquid phase; solvent: Hydrocarbone; ALS |
+
=
By formula: H2 + C7H14 = C7H16
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -27.41 ± 0.07 | kcal/mol | Chyd | Rogers and Dejroongruang, 1988 | liquid phase; solvent: Hydrocarbone; ALS |
C14H21MnO2 (solution) + (solution) = C11H13MnO3 (solution) +
(solution)
By formula: C14H21MnO2 (solution) + C4H8O (solution) = C11H13MnO3 (solution) + C7H16 (solution)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -16.1 ± 1.4 | kcal/mol | PAC | Klassen, Selke, et al., 1990 | solvent: Heptane; MS |
+
=
By formula: H2 + C7H14 = C7H16
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -27.63 ± 0.1 | kcal/mol | Chyd | Rogers and Dejroongruang, 1988 | liquid phase; solvent: Hydrocarbone; ALS |
C12H16CrO5 (solution) + (solution) = C9H8CrO6 (solution) +
(solution)
By formula: C12H16CrO5 (solution) + C4H8O (solution) = C9H8CrO6 (solution) + C7H16 (solution)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -12.4 ± 1.2 | kcal/mol | PAC | Yang, Peters, et al., 1986 | solvent: Heptane; MS |
C12H16CrO5 (solution) + (solution) =
(solution) + C8H6CrO6 (solution)
By formula: C12H16CrO5 (solution) + C3H6O (solution) = C7H16 (solution) + C8H6CrO6 (solution)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -13.5 ± 1.2 | kcal/mol | PAC | Yang, Peters, et al., 1986 | solvent: Heptane; MS |
C12H16CrO5 (solution) + (solution) = C17H27CrNO5 (solution) +
(solution)
By formula: C12H16CrO5 (solution) + C12H27N (solution) = C17H27CrNO5 (solution) + C7H16 (solution)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -12.2 ± 1.2 | kcal/mol | PAC | Yang, Peters, et al., 1986 | solvent: Heptane; MS |
C12H16CrO5 (solution) + (solution) = C11H12CrO5 (solution) +
(solution)
By formula: C12H16CrO5 (solution) + C6H12 (solution) = C11H12CrO5 (solution) + C7H16 (solution)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -12.2 ± 1.2 | kcal/mol | PAC | Yang, Peters, et al., 1986 | solvent: Heptane; MS |
C14H21MnO2 (solution) + (solution) = C10H11MnO3 (solution) +
(solution)
By formula: C14H21MnO2 (solution) + C3H6O (solution) = C10H11MnO3 (solution) + C7H16 (solution)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -17.4 ± 1.0 | kcal/mol | PAC | Klassen, Selke, et al., 1990 | solvent: Heptane; MS |
C14H21MnO2 (solution) + (solution) = C8H7Cl2MnO2 (solution) +
(solution)
By formula: C14H21MnO2 (solution) + CH2Cl2 (solution) = C8H7Cl2MnO2 (solution) + C7H16 (solution)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -9.0 ± 1.0 | kcal/mol | PAC | Yang and Yang, 1992 | solvent: Heptane; MS |
C14H21MnO2 (solution) + (solution) = C8H7Br2MnO2 (solution) +
(solution)
By formula: C14H21MnO2 (solution) + CH2Br2 (solution) = C8H7Br2MnO2 (solution) + C7H16 (solution)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -12.2 ± 1.2 | kcal/mol | PAC | Yang and Yang, 1992 | solvent: Heptane; MS |
C12H16CrO5 (solution) + (solution) = C7H5CrO6 (solution) +
(solution)
By formula: C12H16CrO5 (solution) + C2H6O (solution) = C7H5CrO6 (solution) + C7H16 (solution)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -13.8 ± 1.2 | kcal/mol | PAC | Yang, Peters, et al., 1986 | solvent: Heptane; MS |
C12H16CrO5 (solution) + (solution) = C8H6CrNO5 (solution) +
(solution)
By formula: C12H16CrO5 (solution) + C2H3N (solution) = C8H6CrNO5 (solution) + C7H16 (solution)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -18.2 ± 1.2 | kcal/mol | PAC | Yang, Peters, et al., 1986 | solvent: Heptane; MS |
+ 2
=
By formula: C7H12 + 2H2 = C7H16
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -65.11 ± 0.31 | kcal/mol | Chyd | Rogers, Dagdagan, et al., 1979 | liquid phase; solvent: Hexane; ALS |
2 +
=
By formula: 2H2 + C7H12 = C7H16
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -64.63 ± 0.36 | kcal/mol | Chyd | Rogers, Dagdagan, et al., 1979 | liquid phase; solvent: Hexane; ALS |
2 +
=
By formula: 2H2 + C7H12 = C7H16
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -69.65 ± 0.39 | kcal/mol | Chyd | Rogers, Dagdagan, et al., 1979 | liquid phase; solvent: Hexane; ALS |
Henry's Law 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: Rolf Sander
Henry's Law constant (water solution)
kH(T) = k°H exp(d(ln(kH))/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(kH))/d(1/T) = Temperature dependence constant (K)
| k°H (mol/(kg*bar)) | d(ln(kH))/d(1/T) (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 0.0012 | 3700. | L | N/A | |
| 0.0012 | 3700. | X | N/A | |
| 0.00037 | Q | N/A | missing citation give several references for the Henry's law constants but don't assign them to specific species. | |
| 0.00044 | L | N/A | ||
| 0.00049 | V | N/A |
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 evaluated as indicated in comments:
L - Sharon G. Lias
Data compiled as indicated in comments:
LL - Sharon G. Lias and Joel F. Liebman
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| IE (evaluated) | 9.93 ± 0.10 | eV | N/A | N/A | L |
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 10.15 | EST | Luo and Pacey, 1992 | LL |
| 9.93 ± 0.10 | EVAL | Lias, 1982 | LBLHLM |
| 9.83 ± 0.15 | EQ | Mautner(Meot-Ner), Sieck, et al., 1981 | LLK |
| 9.91 | EQ | Lias, Ausloos, et al., 1976 | LLK |
| 9.90 ± 0.05 | PI | Brehm, 1966 | RDSH |
| 10.16 | PE | Turner and Al-Joboury, 1964 | RDSH |
| 10.08 | PI | Watanabe, Nakayama, et al., 1962 | RDSH |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| CH3+ | 27.9 ± 0.2 | ? | EI | Olmsted, Street, et al., 1964 | RDSH |
| C2H5+ | 12.89 | ? | EI | Potzinger and Bunau, 1969 | RDSH |
| C3H5+ | 12.7 ± 0.1 | ? | PI | Brehm, 1966 | RDSH |
| C3H6+ | 10.7 ± 0.1 | C4H10 | PI | Brehm, 1966 | RDSH |
| C3H6+ | 10.97 ± 0.08 | C4H10 | PI | Steiner, Giese, et al., 1961 | RDSH |
| C3H7+ | 11.58 | ? | EI | Potzinger and Bunau, 1969 | RDSH |
| C3H7+ | 11.05 ± 0.05 | ? | PI | Brehm, 1966 | RDSH |
| C4H7+ | 11.5 ± 0.1 | ? | PI | Brehm, 1966 | RDSH |
| C4H8+ | 10.56 ± 0.05 | C3H8 | PI | Brehm, 1966 | RDSH |
| C4H8+ | 10.97 ± 0.03 | C3H8 | PI | Steiner, Giese, et al., 1961 | RDSH |
| C4H9+ | 10.72 | C3H7 | EI | Potzinger and Bunau, 1969 | RDSH |
| C4H9+ | 10.56 ± 0.05 | C3H7 | PI | Brehm, 1966 | RDSH |
| C4H9+ | 11.19 ± 0.07 | C3H7 | PI | Steiner, Giese, et al., 1961 | RDSH |
| C5H10+ | 10.33 | C2H6 | EI | Lewis and Hamill, 1970 | RDSH |
| C5H10+ | 10.40 ± 0.05 | C2H6 | PI | Brehm, 1966 | RDSH |
| C5H10+ | 11.035 ± 0.025 | C2H6 | PI | Steiner, Giese, et al., 1961 | RDSH |
| C5H11+ | 10.66 | C2H5 | EI | Potzinger and Bunau, 1969 | RDSH |
| C5H11+ | 10.43 ± 0.05 | C2H5 | PI | Brehm, 1966 | RDSH |
| C5H11+ | 10.96 ± 0.085 | C2H5 | PI | Steiner, Giese, et al., 1961 | RDSH |
| C6H12+ | 11.145 ± 0.035 | CH4 | PI | Steiner, Giese, et al., 1961 | RDSH |
| C6H13+ | 10.7 ± 0.1 | CH3 | PI | Brehm, 1966 | RDSH |
| C6H13+ | 10.93 ± 0.11 | CH3 | PI | Steiner, Giese, et al., 1961 | RDSH |
IR Spectrum
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Data compiled by: Coblentz Society, Inc.
- GAS (30 mmHg, N2 ADDED, TOTAL PRESSURE 600 mmHg); DOW KBr FOREPRISM-GRATING; DIGITIZED BY COBLENTZ SOCIETY (BATCH II) FROM HARD COPY; 2 cm-1 resolution
- LIQUID (NEAT); DOW KBr FOREPRISM-GRATING; DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 4 cm-1 resolution
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
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 | D.HENNEBERG, MAX-PLANCK INSTITUTE, MULHEIM, WEST GERMANY |
| NIST MS number | 61276 |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Site Links, NIST Free Links, NIST Subscription Links, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
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Notes
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- Symbols used in this document:
AE Appearance energy Cp,gas Constant pressure heat capacity of gas Cp,liquid Constant pressure heat capacity of liquid IE (evaluated) Recommended ionization energy 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 Ttrs Temperature of phase transition Vc Critical volume d(ln(kH))/d(1/T) Temperature dependence parameter for Henry's Law constant k°H Henry's Law constant at 298.15K ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfH°liquid Enthalpy of formation of liquid at standard conditions ΔfusH Enthalpy of fusion ΔfusS Entropy of fusion ΔrH° Enthalpy of reaction at standard conditions 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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