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 Kinetics Database
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Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, References, Notes

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
Δ_fH°_gas	-44.89 ± 0.19	kcal/mol	Ccb	Prosen and Rossini, 1945	ALS
Δ_fH°_gas	-45.24	kcal/mol	N/A	Davies and Gilbert, 1941	Value computed using Δ_fH_liquid° value of -225.9±1.3 kj/mol from Davies and Gilbert, 1941 and Δ_vapH° value of 36.6 kj/mol from Prosen and Rossini, 1945.; DRB

Constant pressure heat capacity of gas

C_p,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

C_p,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

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, References, Notes

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
Δ_fH°_liquid	-53.63 ± 0.19	kcal/mol	Ccb	Prosen and Rossini, 1945	ALS
Δ_fH°_liquid	-53.99 ± 0.30	kcal/mol	Ccb	Davies and Gilbert, 1941	ALS
Quantity	Value	Units	Method	Reference	Comment
Δ_cH°_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

C_p,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

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry data, Henry's Law data, References, Notes

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
T_boil	371.5 ± 0.3	K	AVG	N/A	Average of 215 out of 227 values; Individual data points
Quantity	Value	Units	Method	Reference	Comment
T_fus	182.6 ± 0.4	K	AVG	N/A	Average of 51 out of 52 values; Individual data points
Quantity	Value	Units	Method	Reference	Comment
T_triple	182.56 ± 0.03	K	AVG	N/A	Average of 26 out of 31 values; Individual data points
Quantity	Value	Units	Method	Reference	Comment
T_c	540. ± 2.	K	AVG	N/A	Average of 27 values; Individual data points
Quantity	Value	Units	Method	Reference	Comment
P_c	27.0 ± 0.3	atm	AVG	N/A	Average of 18 out of 19 values; Individual data points
Quantity	Value	Units	Method	Reference	Comment
V_c	0.428	l/mol	N/A	Ambrose and Tsonopoulos, 1995
V_c	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
ρ_c	2.35 ± 0.07	mol/l	AVG	N/A	Average of 12 values; Individual data points
Quantity	Value	Units	Method	Reference	Comment
Δ_vapH°	8.6 ± 0.8	kcal/mol	AVG	N/A	Average of 7 values; Individual data points

Enthalpy of vaporization

Δ_vapH (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

Δ_vapH = A exp(-βT_r) (1 − T_r)^β
Δ_vapH = Enthalpy of vaporization (at saturation pressure) (kcal/mol)
T_r = reduced temperature (T / T_c)

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Temperature (K)	A (kcal/mol)	β	T_c (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

Δ_subH (kcal/mol)	Temperature (K)	Method	Reference	Comment
13.8	183.	B	Bondi, 1963	AC

Enthalpy of fusion

Δ_fusH (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

Δ_fusS (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

T_trs (K)	Initial Phase	Final Phase	Reference	Comment
182.586	crystaline, I	liquid	Holzhauer and Ziegler, 1975	DH

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:

Reaction thermochemistry data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, References, Notes

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) + Heptane (solution) = C₁₄H₂₁MnO₂ (solution) + (solution)

By formula: C₈H₅MnO₃ (solution) + C₇H₁₆ (solution) = C₁₄H₂₁MnO₂ (solution) + CO (solution)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	47. ± 2.	kcal/mol	AVG	N/A	Average of 18 values; Individual data points

(solution) + Heptane (solution) = C₁₂H₁₆CrO₅ (solution) + (solution)

By formula: C₆CrO₆ (solution) + C₇H₁₆ (solution) = C₁₂H₁₆CrO₅ (solution) + CO (solution)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	27.1 ± 0.8	kcal/mol	AVG	N/A	Average of 13 values; Individual data points

C₁₂H₁₆CrO₅ (solution) = Heptane (solution) + C₅CrO₅ (solution)

By formula: C₁₂H₁₆CrO₅ (solution) = C₇H₁₆ (solution) + C₅CrO₅ (solution)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	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
Δ_rH°	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

+ = Heptane

By formula: H₂ + C₇H₁₄ = C₇H₁₆

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-29.8 ± 0.5	kcal/mol	AVG	N/A	Average of 6 values; Individual data points

C₁₂H₁₆MoO₅ (solution) = C₅MoO₅ (solution) + Heptane (solution)

By formula: C₁₂H₁₆MoO₅ (solution) = C₅MoO₅ (solution) + C₇H₁₆ (solution)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	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) + Heptane (solution)

By formula: C₁₂H₁₆O₅W (solution) = C₅O₅W (solution) + C₇H₁₆ (solution)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	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) + Heptane (solution) = C₁₂H₁₆MoO₅ (solution) + (solution)

By formula: C₆MoO₆ (solution) + C₇H₁₆ (solution) = C₁₂H₁₆MoO₅ (solution) + CO (solution)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	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
Δ_rH°	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

+ = Heptane

By formula: H₂ + C₇H₁₄ = C₇H₁₆

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-28.32 ± 0.07	kcal/mol	Chyd	Rogers and Dejroongruang, 1988	liquid phase; solvent: Hydrocarbone; ALS
Δ_rH°	-28.01 ± 0.68	kcal/mol	Chyd	Rogers and Siddiqui, 1975	liquid phase; solvent: n-Hexane; ALS

Heptane =

By formula: C₇H₁₆ = C₇H₁₆

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-0.14 ± 0.23	kcal/mol	Ccb	Prosen and Rossini, 1941	liquid phase; Heat of Isomerization; ALS
Δ_rH°	-0.52 ± 0.27	kcal/mol	Ccb	Prosen and Rossini, 1941	gas phase; Heat of Isomerization; ALS

Heptane =

By formula: C₇H₁₆ = C₇H₁₆

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-3.42 ± 0.28	kcal/mol	Ccb	Prosen and Rossini, 1941	liquid phase; Heat of Isomerization; ALS
Δ_rH°	-4.45 ± 0.32	kcal/mol	Ccb	Prosen and Rossini, 1941	gas phase; Heat of Isomerization; ALS

Heptane =

By formula: C₇H₁₆ = C₇H₁₆

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-2.18 ± 0.26	kcal/mol	Ccb	Prosen and Rossini, 1941	liquid phase; Heat of Isomerization; ALS
Δ_rH°	-2.80 ± 0.30	kcal/mol	Ccb	Prosen and Rossini, 1941	gas phase; Heat of Isomerization; ALS

Heptane =

By formula: C₇H₁₆ = C₇H₁₆

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-2.54 ± 0.16	kcal/mol	Ccb	Prosen and Rossini, 1941	liquid phase; Heat of Isomerization; ALS
Δ_rH°	-3.40 ± 0.22	kcal/mol	Ccb	Prosen and Rossini, 1941	gas phase; Heat of Isomerization; ALS

Heptane =

By formula: C₇H₁₆ = C₇H₁₆

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-2.44 ± 0.15	kcal/mol	Ccb	Prosen and Rossini, 1941	liquid phase; Heat of Isomerization; ALS
Δ_rH°	-3.24 ± 0.21	kcal/mol	Ccb	Prosen and Rossini, 1941	gas phase; Heat of Isomerization; ALS

Heptane =

By formula: C₇H₁₆ = C₇H₁₆

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-3.00 ± 0.22	kcal/mol	Ccb	Prosen and Rossini, 1941	liquid phase; Heat of Isomerization; ALS
Δ_rH°	-4.17 ± 0.27	kcal/mol	Ccb	Prosen and Rossini, 1941	gas phase; Heat of Isomerization; ALS

(solution) + Heptane (solution) = C₁₂H₁₆O₅W (solution) + (solution)

By formula: C₆O₆W (solution) + C₇H₁₆ (solution) = C₁₂H₁₆O₅W (solution) + CO (solution)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	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) + Heptane (solution) = C₁₅H₂₂CrO₂ (solution) + (solution)

By formula: C₉H₆CrO₃ (solution) + C₇H₁₆ (solution) = C₁₅H₂₂CrO₂ (solution) + CO (solution)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	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) + Heptane (solution) = C₁₅H₂₁O₃V (solution) + (solution)

By formula: C₉H₅O₄V (solution) + C₇H₁₆ (solution) = C₁₅H₂₁O₃V (solution) + CO (solution)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	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) = Heptane (solution) + C₁₀H₅CrNO₅ (solution)

By formula: C₁₂H₁₆CrO₅ (solution) + C₄H₄N₂ (solution) = C₇H₁₆ (solution) + C₁₀H₅CrNO₅ (solution)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-20.1 ± 0.41	kcal/mol	PAC	Yang, Vaida, et al., 1988	solvent: Heptane; MS

+ = Heptane

By formula: H₂ + C₇H₁₄ = C₇H₁₆

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-27.3 ± 0.1	kcal/mol	Chyd	Rogers and Dejroongruang, 1988	liquid phase; solvent: Hydrocarbone; ALS

+ = Heptane

By formula: H₂ + C₇H₁₄ = C₇H₁₆

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-27.41 ± 0.07	kcal/mol	Chyd	Rogers and Dejroongruang, 1988	liquid phase; solvent: Hydrocarbone; ALS

C₁₄H₂₁MnO₂ (solution) + (solution) = C₁₁H₁₃MnO₃ (solution) + Heptane (solution)

By formula: C₁₄H₂₁MnO₂ (solution) + C₄H₈O (solution) = C₁₁H₁₃MnO₃ (solution) + C₇H₁₆ (solution)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-16.1 ± 1.4	kcal/mol	PAC	Klassen, Selke, et al., 1990	solvent: Heptane; MS

+ = Heptane

By formula: H₂ + C₇H₁₄ = C₇H₁₆

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-27.63 ± 0.1	kcal/mol	Chyd	Rogers and Dejroongruang, 1988	liquid phase; solvent: Hydrocarbone; ALS

C₁₂H₁₆CrO₅ (solution) + (solution) = C₉H₈CrO₆ (solution) + Heptane (solution)

By formula: C₁₂H₁₆CrO₅ (solution) + C₄H₈O (solution) = C₉H₈CrO₆ (solution) + C₇H₁₆ (solution)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-12.4 ± 1.2	kcal/mol	PAC	Yang, Peters, et al., 1986	solvent: Heptane; MS

C₁₂H₁₆CrO₅ (solution) + (solution) = Heptane (solution) + C₈H₆CrO₆ (solution)

By formula: C₁₂H₁₆CrO₅ (solution) + C₃H₆O (solution) = C₇H₁₆ (solution) + C₈H₆CrO₆ (solution)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-13.5 ± 1.2	kcal/mol	PAC	Yang, Peters, et al., 1986	solvent: Heptane; MS

C₁₂H₁₆CrO₅ (solution) + (solution) = C₁₇H₂₇CrNO₅ (solution) + Heptane (solution)

By formula: C₁₂H₁₆CrO₅ (solution) + C₁₂H₂₇N (solution) = C₁₇H₂₇CrNO₅ (solution) + C₇H₁₆ (solution)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-12.2 ± 1.2	kcal/mol	PAC	Yang, Peters, et al., 1986	solvent: Heptane; MS

C₁₂H₁₆CrO₅ (solution) + (solution) = C₁₁H₁₂CrO₅ (solution) + Heptane (solution)

By formula: C₁₂H₁₆CrO₅ (solution) + C₆H₁₂ (solution) = C₁₁H₁₂CrO₅ (solution) + C₇H₁₆ (solution)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-12.2 ± 1.2	kcal/mol	PAC	Yang, Peters, et al., 1986	solvent: Heptane; MS

C₁₄H₂₁MnO₂ (solution) + (solution) = C₁₀H₁₁MnO₃ (solution) + Heptane (solution)

By formula: C₁₄H₂₁MnO₂ (solution) + C₃H₆O (solution) = C₁₀H₁₁MnO₃ (solution) + C₇H₁₆ (solution)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-17.4 ± 1.0	kcal/mol	PAC	Klassen, Selke, et al., 1990	solvent: Heptane; MS

C₁₄H₂₁MnO₂ (solution) + (solution) = C₈H₇Cl₂MnO₂ (solution) + Heptane (solution)

By formula: C₁₄H₂₁MnO₂ (solution) + CH₂Cl₂ (solution) = C₈H₇Cl₂MnO₂ (solution) + C₇H₁₆ (solution)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-9.0 ± 1.0	kcal/mol	PAC	Yang and Yang, 1992	solvent: Heptane; MS

C₁₄H₂₁MnO₂ (solution) + (solution) = C₈H₇Br₂MnO₂ (solution) + Heptane (solution)

By formula: C₁₄H₂₁MnO₂ (solution) + CH₂Br₂ (solution) = C₈H₇Br₂MnO₂ (solution) + C₇H₁₆ (solution)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-12.2 ± 1.2	kcal/mol	PAC	Yang and Yang, 1992	solvent: Heptane; MS

C₁₂H₁₆CrO₅ (solution) + (solution) = C₇H₅CrO₆ (solution) + Heptane (solution)

By formula: C₁₂H₁₆CrO₅ (solution) + C₂H₆O (solution) = C₇H₅CrO₆ (solution) + C₇H₁₆ (solution)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-13.8 ± 1.2	kcal/mol	PAC	Yang, Peters, et al., 1986	solvent: Heptane; MS

C₁₂H₁₆CrO₅ (solution) + (solution) = C₈H₆CrNO₅ (solution) + Heptane (solution)

By formula: C₁₂H₁₆CrO₅ (solution) + C₂H₃N (solution) = C₈H₆CrNO₅ (solution) + C₇H₁₆ (solution)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-18.2 ± 1.2	kcal/mol	PAC	Yang, Peters, et al., 1986	solvent: Heptane; MS

+ 2 = Heptane

By formula: C₇H₁₂ + 2H₂ = C₇H₁₆

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-65.11 ± 0.31	kcal/mol	Chyd	Rogers, Dagdagan, et al., 1979	liquid phase; solvent: Hexane; ALS

2 + = Heptane

By formula: 2H₂ + C₇H₁₂ = C₇H₁₆

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-64.63 ± 0.36	kcal/mol	Chyd	Rogers, Dagdagan, et al., 1979	liquid phase; solvent: Hexane; ALS

2 + = Heptane

By formula: 2H₂ + C₇H₁₂ = C₇H₁₆

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-69.65 ± 0.39	kcal/mol	Chyd	Rogers, Dagdagan, et al., 1979	liquid phase; solvent: Hexane; ALS

Henry's Law data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, References, Notes

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))	d(ln(k_H))/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

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Notes

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Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, References

Symbols used in this document:

C_p,gas	Constant pressure heat capacity of gas
C_p,liquid	Constant pressure heat capacity of liquid
P_c	Critical pressure
S°_liquid	Entropy of liquid at standard conditions
T_boil	Boiling point
T_c	Critical temperature
T_fus	Fusion (melting) point
T_triple	Triple point temperature
T_trs	Temperature of phase transition
V_c	Critical volume
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_cH°_liquid	Enthalpy of combustion of liquid at standard conditions
Δ_fH°_gas	Enthalpy of formation of gas at standard conditions
Δ_fH°_liquid	Enthalpy of formation of liquid at standard conditions
Δ_fusH	Enthalpy of fusion
Δ_fusS	Entropy of fusion
Δ_rH°	Enthalpy of reaction at standard conditions
Δ_subH	Enthalpy of sublimation
Δ_vapH	Enthalpy of vaporization
Δ_vapH°	Enthalpy of vaporization at standard conditions
ρ_c	Critical density

Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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