2-Propanol, 2-methyl-

Formula: C₄H₁₀O
Molecular weight: 74.1216
IUPAC Standard InChI: InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3
IUPAC Standard InChIKey: DKGAVHZHDRPRBM-UHFFFAOYSA-N
CAS Registry Number: 75-65-0
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:
- 2-Propanol, 2-methyl-d
- 2-Propanol, 2-methyl-d
Other names: tert-Butyl alcohol; tert-Butanol; Ethanol, 1,1-Dimethyl-; Trimethylcarbinol; Trimethylmethanol; 1,1-Dimethylethanol; 2-Methyl-2-propanol; tert-C4H9OH; t-Butanol; tert-Butyl hydroxide; 2-Methylpropanol-2; 2-Methylpropan-2-ol; Alcool butylique tertiaire; Butanol tertiaire; t-Butyl hydroxide; Methanol, trimethyl-; NCI-C55367; 2-Methyl n-propan-2-ol; Methyl-2 propanol-2; Tert.-butyl alcohol
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Information on this page:
Other data available:
- Henry's Law data
Data at other public NIST sites:
- Gas Phase Kinetics Database
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Gas phase thermochemistry data

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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	-312.6 ± 0.88	kJ/mol	Eqk	Wiberg and Hao, 1991	Heat of hydration; ALS
Δ_fH°_gas	-313. ± 1.5	kJ/mol	Ccb	Skinner and Snelson, 1960	ALS
Δ_fH°_gas	-309.7	kJ/mol	N/A	Taft and Riesz, 1955	Value computed using Δ_fH_liquid° value of -356.0 kj/mol from Taft and Riesz, 1955 and Δ_vapH° value of 46.3 kj/mol from Skinner and Snelson, 1960.; DRB

Constant pressure heat capacity of gas

C_p,gas (J/mol*K)	Temperature (K)	Reference	Comment
35.85	50.	Thermodynamics Research Center, 1997	p=1 bar. Selected values of S(T) and Cp(T) are in good agreement with those of [ Beynon E.T., 1963] because of using practically the same molecular constants in two calculations. Please also see Chao J., 1986.; GT
52.73	100.
70.40	150.
85.29	200.
106.29	273.15
113.63 ± 0.21	298.15
114.18	300.
142.99	400.
168.39	500.
189.65	600.
207.49	700.
222.71	800.
235.85	900.
247.26	1000.
257.20	1100.
265.85	1200.
273.37	1300.
279.92	1400.
285.62	1500.
296.9	1750.
304.9	2000.
310.7	2250.
314.9	2500.
318.0	2750.
320.3	3000.

Constant pressure heat capacity of gas

C_p,gas (J/mol*K)	Temperature (K)	Reference	Comment
133.4 ± 1.1	360.55	Stromsoe E., 1970	Ideal gas heat capacities are given by [ Stromsoe E., 1970] as a linear function Cp=f1(a+bT). This expression approximates the experimental values with the average deviation of 1.13 J/molK. The accuracy of the experimental heat capacities [ Stromsoe E., 1970] is estimated as less than 0.3%. Please also see Beynon E.T., 1963.; GT
132.63	365.15
136.2 ± 1.1	372.85
137.95	383.15
139.2 ± 1.1	385.65
142.88	401.15
145.1 ± 1.1	410.85
148.07	419.15
153.55	437.15
151.9 ± 1.1	439.85
152.2 ± 1.1	441.45
159.1 ± 1.1	470.75
165.7 ± 1.1	499.25
172.6 ± 1.1	528.75
183.4 ± 1.1	575.05
187.3 ± 1.1	591.55

Condensed phase thermochemistry data

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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	-359.2 ± 0.84	kJ/mol	Eqk	Wiberg and Hao, 1991	Heat of hydration; ALS
Δ_fH°_liquid	-359.3 ± 0.79	kJ/mol	Ccb	Skinner and Snelson, 1960	ALS
Δ_fH°_liquid	-356.	kJ/mol	Eqk	Taft and Riesz, 1955	ALS
Quantity	Value	Units	Method	Reference	Comment
Δ_cH°_liquid	-2644.0 ± 0.79	kJ/mol	Ccb	Skinner and Snelson, 1960	Corresponding Δ_fHº_liquid = -359.2 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity	Value	Units	Method	Reference	Comment
S°_liquid	189.5	J/mol*K	N/A	Parks, Kelley, et al., 1929	Extrapolation bloew 90 K, 45.19 J/mol*K. Revision of previous data.; DH
S°_liquid	197.5	J/mol*K	N/A	Parks and Anderson, 1926	Extrapolation below 90 K, 53.35 J/mol*K.; DH
Quantity	Value	Units	Method	Reference	Comment
Δ_cH°_solid	-2633.	kJ/mol	Ccb	Raley, Rust, et al., 1948	Corresponding Δ_fHº_solid = -370. kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity	Value	Units	Method	Reference	Comment
S°_{solid,1 bar}	170.87	J/mol*K	N/A	Oetting F.L., 1963	crystaline, I phase; DH

Constant pressure heat capacity of liquid

C_p,liquid (J/mol*K)	Temperature (K)	Reference	Comment
215.37	298.15	Caceres-Alonso, Costas, et al., 1988	DH
221.88	299.15	Okano, Ogawa, et al., 1988	DH
210.	298.	De Visser, Perron, et al., 1977	DH
210.	298.15	De Visser, Perron, et al., 1977, 2	T = 298.15, 313.15, 328.15 K.; DH
224.9	298.15	Murthy and Subrahmanyam, 1977	DH
218.6	298.15	Skold, Suurkuusk, et al., 1976	DH
224.7	300.	Parks and Anderson, 1926	T = 87 to 300 K. Value is unsmoothed experimental datum.; DH

Constant pressure heat capacity of solid

C_p,solid (J/mol*K)	Temperature (K)	Reference	Comment
146.11	298.15	Oetting F.L., 1963	crystaline, I phase; T = 15 to 330 K.; DH

Phase change data

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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
DRB - Donald R. Burgess, Jr.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing
CAL - James S. Chickos, William E. Acree, Jr., Joel F. Liebman, Students of Chem 202 (Introduction to the Literature of Chemistry), University of Missouri -- St. Louis

Quantity	Value	Units	Method	Reference	Comment
T_boil	355.5 ± 0.7	K	AVG	N/A	Average of 65 out of 70 values; Individual data points
Quantity	Value	Units	Method	Reference	Comment
T_fus	298.3 ± 0.7	K	AVG	N/A	Average of 15 out of 17 values; Individual data points
Quantity	Value	Units	Method	Reference	Comment
T_triple	298.96	K	N/A	Wilhoit, Chao, et al., 1985	Crystal phase 1 phase; Uncertainty assigned by TRC = 0.06 K; TRC
T_triple	298.97	K	N/A	Oetting, 1963	Crystal phase 1 phase; Uncertainty assigned by TRC = 0.06 K; TRC
T_triple	298.5	K	N/A	Parks and Anderson, 1926, 2	Uncertainty assigned by TRC = 0.2 K; TRC
Quantity	Value	Units	Method	Reference	Comment
T_c	506.2 ± 0.3	K	N/A	Gude and Teja, 1995
T_c	506.2	K	N/A	Majer and Svoboda, 1985
T_c	506.2	K	N/A	Ambrose and Townsend, 1963	TRC
T_c	508.9	K	N/A	Krone and Johnson, 1956	TRC
T_c	508.1	K	N/A	Pawlewski, 1883	TRC
Quantity	Value	Units	Method	Reference	Comment
P_c	39.7 ± 0.2	bar	N/A	Gude and Teja, 1995
P_c	39.72	bar	N/A	Ambrose and Townsend, 1963	TRC
P_c	42.32	bar	N/A	Krone and Johnson, 1956	TRC
Quantity	Value	Units	Method	Reference	Comment
V_c	0.275	l/mol	N/A	Gude and Teja, 1995
Quantity	Value	Units	Method	Reference	Comment
ρ_c	3.64 ± 0.02	mol/l	N/A	Gude and Teja, 1995
ρ_c	3.643	mol/l	N/A	Ambrose and Townsend, 1963	TRC
ρ_c	3.48	mol/l	N/A	Krone and Johnson, 1956	TRC
Quantity	Value	Units	Method	Reference	Comment
Δ_vapH°	46. ± 1.	kJ/mol	AVG	N/A	Average of 11 values; Individual data points
Quantity	Value	Units	Method	Reference	Comment
Δ_subH°	41.	kJ/mol	V	Raley, Rust, et al., 1948	ALS

Enthalpy of vaporization

Δ_vapH (kJ/mol)	Temperature (K)	Method	Reference	Comment
39.07	355.5	N/A	Majer and Svoboda, 1985
42.7	338.	N/A	Ortega, Espiau, et al., 2003	Based on data from 323. to 368. K.; AC
43.4	336.	N/A	Aucejo, Loras, et al., 1999	Based on data from 321. to 359. K.; AC
46.2	314.	A	Stephenson and Malanowski, 1987	Based on data from 299. to 375. K.; AC
41.4	355.	A	Stephenson and Malanowski, 1987	Based on data from 347. to 363. K.; AC
43.2	371.	A	Stephenson and Malanowski, 1987	Based on data from 356. to 480. K.; AC
41.4	355.	A	Stephenson and Malanowski, 1987	Based on data from 347. to 363. K.; AC
39.8	372.	A	Stephenson and Malanowski, 1987	Based on data from 357. to 461. K.; AC
33.6	468.	A	Stephenson and Malanowski, 1987	Based on data from 453. to 506. K.; AC
42.6	344.	EB	Stephenson and Malanowski, 1987	Based on data from 329. to 363. K. See also Ambrose, Counsell, et al., 1970 and Beynon and McKetta, 1963.; AC
46.12 ± 0.05	303.2	C	Majer, Svoboda, et al., 1984	ALS
46.2 ± 0.1	303.	C	Majer, Svoboda, et al., 1984	AC
44.9 ± 0.1	313.	C	Majer, Svoboda, et al., 1984	AC
43.0 ± 0.1	328.	C	Majer, Svoboda, et al., 1984	AC
41.0 ± 0.1	343.	C	Majer, Svoboda, et al., 1984	AC
37.2 ± 0.1	368.	C	Majer, Svoboda, et al., 1984	AC
44.7	321.	N/A	Sachek, Peshchenko, et al., 1982	Based on data from 306. to 357. K.; AC
46.5	308.	N/A	Wilhoit and Zwolinski, 1973	Based on data from 293. to 376. K.; AC
44.2	328.	N/A	Brown, Fock, et al., 1969	Based on data from 313. to 355. K. See also Boublik, Fried, et al., 1984.; AC
38.7	388.	N/A	Ambrose and Townsend, 1963, 2	Based on data from 373. to 506. K.; AC
42.1	348.	EB	Beynon and McKetta, 1963	Based on data from 333. to 363. K.; AC
42.5 ± 0.1	330.	C	Beynon and McKetta, 1963	AC
41.3 ± 0.1	340.	C	Beynon and McKetta, 1963	AC
40.4 ± 0.1	346.	C	Beynon and McKetta, 1963	AC
40.0 ± 0.1	349.	C	Beynon and McKetta, 1963	AC
39.0 ± 0.1	356.	C	Beynon and McKetta, 1963	AC
44.7	323.	N/A	Parks and Barton, 1928	Based on data from 293. to 363. K.; AC

Enthalpy of vaporization

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

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Temperature (K)	298. to 385.
A (kJ/mol)	69.08
α	-0.3583
β	0.678
T_c (K)	506.2
Reference	Majer and Svoboda, 1985

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
312.66 to 355.56	4.49774	1174.869	-93.92	Brown, Fock, et al., 1969	Coefficents calculated by NIST from author's data.
376.42 to 506.	4.26383	1075.578	-102.588	Ambrose and Townsend, 1963, 3	Coefficents calculated by NIST from author's data.
330.6 to 363.	4.59323	1225.649	-88.316	Beynon and McKetta, 1963	Coefficents calculated by NIST from author's data.
333.93 to 362.71	4.33258	1095.084	-102.409	Biddiscombe, Collerson, et al., 1963	Coefficents calculated by NIST from author's data.

Enthalpy of sublimation

Δ_subH (kJ/mol)	Temperature (K)	Method	Reference	Comment
51.3	275.	A	Stull, 1947	Based on data from 253. to 298. K.; AC

Enthalpy of fusion

Δ_fusH (kJ/mol)	Temperature (K)	Reference	Comment
6.7	299.	Domalski and Hearing, 1996	AC
6.782	298.5	Parks and Anderson, 1926	DH

Entropy of fusion

Δ_fusS (J/mol*K)	Temperature (K)	Reference	Comment
22.72	298.5	Parks and Anderson, 1926	DH

Entropy of fusion

Δ_fusS (J/mol*K)	Temperature (K)	Reference	Comment
2.9	286.1	Domalski and Hearing, 1996	CAL
1.66	294.5
22.42	299.0

Enthalpy of phase transition

ΔH_trs (kJ/mol)	Temperature (K)	Initial Phase	Final Phase	Reference	Comment
0.828	286.14	crystaline, II	crystaline, I	Oetting F.L., 1963	DH
0.490	294.47	crystaline, III	crystaline, I	Oetting F.L., 1963	Metastable transition, not always reproducible, c,III,metastable form.; DH
6.7028	298.97	crystaline, I	liquid	Oetting F.L., 1963	DH

Entropy of phase transition

ΔS_trs (J/mol*K)	Temperature (K)	Initial Phase	Final Phase	Reference	Comment
2.89	286.14	crystaline, II	crystaline, I	Oetting F.L., 1963	DH
1.66	294.47	crystaline, III	crystaline, I	Oetting F.L., 1963	Metastable; DH
22.42	298.97	crystaline, I	liquid	Oetting F.L., 1963	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

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Data compiled as indicated in comments:
B - John E. Bartmess
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
RCD - Robert C. Dunbar
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

+ 2-Propanol, 2-methyl- = ( • )

By formula: Cl^- + C₄H₁₀O = (Cl^- • C₄H₁₀O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	77. ± 20.	kJ/mol	AVG	N/A	Average of 6 values; Individual data points
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	115.	J/mol*K	PHPMS	Hiraoka and Mizuse, 1987	gas phase; M
Δ_rS°	100.	J/mol*K	PHPMS	Sieck, 1985	gas phase; M
Δ_rS°	97.9	J/mol*K	N/A	Larson and McMahon, 1984	gas phase; Entropy change calculated or estimated; French, Ikuta, et al., 1982; M
Δ_rS°	110.	J/mol*K	PHPMS	Kebarle, 1977	gas phase; M
Δ_rS°	43.1	J/mol*K	N/A	Yamdagni and Kebarle, 1971	gas phase; Entropy change calculated or estimated; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	48.45	kJ/mol	TDAs	Bogdanov, Peschke, et al., 1999	gas phase; B
Δ_rG°	51.5 ± 1.3	kJ/mol	TDAs	Sieck, 1985	gas phase; B
Δ_rG°	48.53	kJ/mol	TDAs	Hiraoka and Mizuse, 1987	gas phase; B
Δ_rG°	46.4 ± 8.4	kJ/mol	IMRE	Larson and McMahon, 1984, 2	gas phase; B,M
Δ_rG°	46.4 ± 8.4	kJ/mol	TDAs	Yamdagni and Kebarle, 1971	gas phase; B

C₄H₉O^- + = 2-Propanol, 2-methyl-

By formula: C₄H₉O^- + H⁺ = C₄H₁₀O

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	1568. ± 4.2	kJ/mol	D-EA	Ramond, Davico, et al., 2000	gas phase; B
Δ_rH°	1567. ± 8.8	kJ/mol	G+TS	Bartmess, Scott, et al., 1979	gas phase; value altered from reference due to change in acidity scale; B
Δ_rH°	1573.2 ± 2.9	kJ/mol	CIDT	DeTuri and Ervin, 1999	gas phase; B
Δ_rH°	1566. ± 8.4	kJ/mol	CIDC	Haas and Harrison, 1993	gas phase; Both metastable and 50 eV collision energy.; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	1540. ± 4.6	kJ/mol	H-TS	Ramond, Davico, et al., 2000	gas phase; B
Δ_rG°	1540. ± 8.4	kJ/mol	IMRE	Bartmess, Scott, et al., 1979	gas phase; value altered from reference due to change in acidity scale; B
Δ_rG°	1538. ± 8.8	kJ/mol	H-TS	Haas and Harrison, 1993	gas phase; Both metastable and 50 eV collision energy.; B

C₄H₉O^- + 2-Propanol, 2-methyl- = (C₄H₉O^- • )

By formula: C₄H₉O^- + C₄H₁₀O = (C₄H₉O^- • C₄H₁₀O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	117. ± 12.	kJ/mol	N/A	Caldwell, Rozeboom, et al., 1984	gas phase; Reanchored to average data from Paul and Kebarle, 1990 and Meot-ner and Sieck, 1986.; value altered from reference due to change in acidity scale; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	123.	J/mol*K	N/A	Caldwell, Rozeboom, et al., 1984	gas phase; switching reaction(CH3O-)CH3OH, Entropy change calculated or estimated; re-evaluated using Meot-Ner(Mautner), 1986 and Paul and Kebarle, 1990; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	78.7 ± 8.4	kJ/mol	IMRE	Caldwell, Rozeboom, et al., 1984	gas phase; Reanchored to average data from Paul and Kebarle, 1990 and Meot-ner and Sieck, 1986.; value altered from reference due to change in acidity scale; B,M

+ 2-Propanol, 2-methyl- = ( • )

By formula: F^- + C₄H₁₀O = (F^- • C₄H₁₀O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	139.7 ± 2.9	kJ/mol	TDAs	Bogdanov, Peschke, et al., 1999	gas phase; B
Δ_rH°	139. ± 8.4	kJ/mol	IMRE	Larson and McMahon, 1983	gas phase; B,M
Δ_rH°	137. ± 9.2	kJ/mol	CIDT	DeTuri and Ervin, 1999	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	109.	J/mol*K	N/A	Larson and McMahon, 1983	gas phase; switching reaction(F-)H2O, Entropy change calculated or estimated; Arshadi, Yamdagni, et al., 1970; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	108.8	kJ/mol	TDAs	Bogdanov, Peschke, et al., 1999	gas phase; B
Δ_rG°	107. ± 8.4	kJ/mol	IMRE	Larson and McMahon, 1983	gas phase; B,M

C₃H₉Sn⁺ + 2-Propanol, 2-methyl- = (C₃H₉Sn⁺ • )

By formula: C₃H₉Sn⁺ + C₄H₁₀O = (C₃H₉Sn⁺ • C₄H₁₀O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	153.	kJ/mol	PHPMS	Stone and Splinter, 1984	gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	136.	J/mol*K	N/A	Stone and Splinter, 1984	gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M

Free energy of reaction

Δ_rG° (kJ/mol)	T (K)	Method	Reference	Comment
82.0	525.	PHPMS	Stone and Splinter, 1984	gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M

C₅H₁₁O^- + 2-Propanol, 2-methyl- = (C₅H₁₁O^- • )

By formula: C₅H₁₁O^- + C₄H₁₀O = (C₅H₁₁O^- • C₄H₁₀O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	115. ± 12.	kJ/mol	N/A	Caldwell, Rozeboom, et al., 1984	gas phase; Reanchored to average data from Paul and Kebarle, 1990 and Meot-ner and Sieck, 1986.; value altered from reference due to change in acidity scale; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	78.2 ± 8.4	kJ/mol	IMRE	Caldwell, Rozeboom, et al., 1984	gas phase; Reanchored to average data from Paul and Kebarle, 1990 and Meot-ner and Sieck, 1986.; value altered from reference due to change in acidity scale; B

( • 2 2-Propanol, 2-methyl- ) + = ( • 3)

By formula: (Cl^- • 2C₄H₁₀O) + C₄H₁₀O = (Cl^- • 3C₄H₁₀O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	66.1 ± 1.3	kJ/mol	TDAs	Bogdanov, Peschke, et al., 1999	gas phase; B
Δ_rH°	57.3 ± 4.2	kJ/mol	TDAs	Hiraoka and Mizuse, 1987	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	130.	J/mol*K	PHPMS	Hiraoka and Mizuse, 1987	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	21.2	kJ/mol	TDAs	Bogdanov, Peschke, et al., 1999	gas phase; B
Δ_rG°	18. ± 4.2	kJ/mol	TDAs	Hiraoka and Mizuse, 1987	gas phase; B

( • 2-Propanol, 2-methyl- ) + = ( • 2)

By formula: (Cl^- • C₄H₁₀O) + C₄H₁₀O = (Cl^- • 2C₄H₁₀O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	70.71 ± 0.84	kJ/mol	TDAs	Bogdanov, Peschke, et al., 1999	gas phase; B
Δ_rH°	62.3 ± 4.2	kJ/mol	TDAs	Hiraoka and Mizuse, 1987	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	108.	J/mol*K	PHPMS	Hiraoka and Mizuse, 1987	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	30.8	kJ/mol	TDAs	Bogdanov, Peschke, et al., 1999	gas phase; B
Δ_rG°	30. ± 4.2	kJ/mol	TDAs	Hiraoka and Mizuse, 1987	gas phase; B

( • 5 2-Propanol, 2-methyl- ) + = ( • 6)

By formula: (Cl^- • 5C₄H₁₀O) + C₄H₁₀O = (Cl^- • 6C₄H₁₀O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	47.7 ± 4.2	kJ/mol	TDAs	Hiraoka and Mizuse, 1987	gas phase; Estimated entropy; single temperature measurement; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	130.	J/mol*K	N/A	Hiraoka and Mizuse, 1987	gas phase; Entropy change calculated or estimated; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	7.5 ± 4.2	kJ/mol	TDAs	Hiraoka and Mizuse, 1987	gas phase; Estimated entropy; single temperature measurement; B

CH₆N⁺ + 2-Propanol, 2-methyl- = (CH₆N⁺ • )

By formula: CH₆N⁺ + C₄H₁₀O = (CH₆N⁺ • C₄H₁₀O)

Bond type: Hydrogen bonds of the type NH+-O between organics

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	95.8	kJ/mol	PHPMS	Meot-Ner, 1984	gas phase; Entropy change calculated or estimated; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	110.	J/mol*K	N/A	Meot-Ner, 1984	gas phase; Entropy change calculated or estimated; M

Free energy of reaction

Δ_rG° (kJ/mol)	T (K)	Method	Reference	Comment
41.8	495.	PHPMS	Meot-Ner, 1984	gas phase; Entropy change calculated or estimated; M

+ 2-Propanol, 2-methyl- = ( • )

By formula: I^- + C₄H₁₀O = (I^- • C₄H₁₀O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	54.8 ± 1.3	kJ/mol	TDAs	Bogdanov, Peschke, et al., 1999	gas phase; B
Δ_rH°	50.6 ± 4.2	kJ/mol	TDAs	Caldwell and Kebarle, 1984	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	78.2	J/mol*K	PHPMS	Caldwell and Kebarle, 1984	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	25.7	kJ/mol	TDAs	Bogdanov, Peschke, et al., 1999	gas phase; B
Δ_rG°	27. ± 4.2	kJ/mol	TDAs	Caldwell and Kebarle, 1984	gas phase; B

CN^- + 2-Propanol, 2-methyl- = (CN^- • )

By formula: CN^- + C₄H₁₀O = (CN^- • C₄H₁₀O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	76. ± 15.	kJ/mol	IMRE	Larson and McMahon, 1987	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	104.	J/mol*K	N/A	Larson and McMahon, 1987	gas phase; switching reaction,Thermochemical ladder(CN-)H2O, Entropy change calculated or estimated; Payzant, Yamdagni, et al., 1971; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	44.8 ± 9.6	kJ/mol	IMRE	Larson and McMahon, 1987	gas phase; B,M

( • 3 2-Propanol, 2-methyl- ) + = ( • 4)

By formula: (Cl^- • 3C₄H₁₀O) + C₄H₁₀O = (Cl^- • 4C₄H₁₀O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	53.1 ± 4.2	kJ/mol	TDAs	Hiraoka and Mizuse, 1987	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	131.	J/mol*K	PHPMS	Hiraoka and Mizuse, 1987	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	14. ± 4.2	kJ/mol	TDAs	Hiraoka and Mizuse, 1987	gas phase; B

( • 4 2-Propanol, 2-methyl- ) + = ( • 5)

By formula: (Cl^- • 4C₄H₁₀O) + C₄H₁₀O = (Cl^- • 5C₄H₁₀O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	49.8 ± 4.2	kJ/mol	TDAs	Hiraoka and Mizuse, 1987	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	135.	J/mol*K	PHPMS	Hiraoka and Mizuse, 1987	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	9.2 ± 4.2	kJ/mol	TDAs	Hiraoka and Mizuse, 1987	gas phase; B

HS^- + 2-Propanol, 2-methyl- = (HS^- • )

By formula: HS^- + C₄H₁₀O = (HS^- • C₄H₁₀O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	70.3 ± 1.3	kJ/mol	TDAs	Sieck and Meot-ner, 1989	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	83.3	J/mol*K	PHPMS	Sieck and Meot-ner, 1989	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	45.6 ± 5.0	kJ/mol	TDAs	Sieck and Meot-ner, 1989	gas phase; B

+ 2-Propanol, 2-methyl- = ( • )

By formula: NO₂^- + C₄H₁₀O = (NO₂^- • C₄H₁₀O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	82.01 ± 0.84	kJ/mol	TDAs	Sieck, 1985	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	123.	J/mol*K	PHPMS	Sieck, 1985	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	45.2 ± 1.3	kJ/mol	TDAs	Sieck, 1985	gas phase; B

+ 2-Propanol, 2-methyl- = ( • )

By formula: C₅H₅^- + C₄H₁₀O = (C₅H₅^- • C₄H₁₀O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	71.1 ± 4.2	kJ/mol	TDAs	Meot-ner, 1988	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	134.	J/mol*K	PHPMS	Meot-ner, 1988	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	31. ± 4.2	kJ/mol	TDAs	Meot-ner, 1988	gas phase; B

+ 2-Propanol, 2-methyl- = ( • )

By formula: Na⁺ + C₄H₁₀O = (Na⁺ • C₄H₁₀O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	117. ± 4.2	kJ/mol	CIDT	Rodgers and Armentrout, 2000	RCD
Δ_rH°	116. ± 4.2	kJ/mol	CIDT	Rodgers and Armentrout, 1999	RCD

Free energy of reaction

Δ_rG° (kJ/mol)	T (K)	Method	Reference	Comment
89.5	298.	IMRE	McMahon and Ohanessian, 2000	Anchor alanine=39.89; RCD

+ 2 2-Propanol, 2-methyl- = C₈H₂₀FO₂^-

By formula: F^- + 2C₄H₁₀O = C₈H₂₀FO₂^-

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	92.0 ± 1.7	kJ/mol	TDAs	Bogdanov, Peschke, et al., 1999	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	56.86	kJ/mol	TDAs	Bogdanov, Peschke, et al., 1999	gas phase; B

+ 2-Propanol, 2-methyl- = C₁₀H₁₅OS^-

By formula: C₆H₅S^- + C₄H₁₀O = C₁₀H₁₅OS^-

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	61.09 ± 0.42	kJ/mol	TDAs	Sieck and Meot-ner, 1989	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	30.1 ± 2.1	kJ/mol	TDAs	Sieck and Meot-ner, 1989	gas phase; B

+ 2 2-Propanol, 2-methyl- = C₈H₂₀IO₂^-

By formula: I^- + 2C₄H₁₀O = C₈H₂₀IO₂^-

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	47.3 ± 1.7	kJ/mol	TDAs	Bogdanov, Peschke, et al., 1999	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	18.1	kJ/mol	TDAs	Bogdanov, Peschke, et al., 1999	gas phase; B

+ 2 2-Propanol, 2-methyl- = C₈H₂₀BrO₂^-

By formula: Br^- + 2C₄H₁₀O = C₈H₂₀BrO₂^-

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	54.0 ± 1.7	kJ/mol	TDAs	Bogdanov, Peschke, et al., 1999	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	23.6	kJ/mol	TDAs	Bogdanov, Peschke, et al., 1999	gas phase; B

+ 3 2-Propanol, 2-methyl- = C₁₂H₃₀BrO₃^-

By formula: Br^- + 3C₄H₁₀O = C₁₂H₃₀BrO₃^-

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	48.5 ± 2.1	kJ/mol	TDAs	Bogdanov, Peschke, et al., 1999	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	18.1	kJ/mol	TDAs	Bogdanov, Peschke, et al., 1999	gas phase; B

+ 2-Propanol, 2-methyl- = C₄H₁₀BrO^-

By formula: Br^- + C₄H₁₀O = C₄H₁₀BrO^-

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	66.11 ± 0.84	kJ/mol	TDAs	Bogdanov, Peschke, et al., 1999	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	35.9	kJ/mol	TDAs	Bogdanov, Peschke, et al., 1999	gas phase; B

+ 3 2-Propanol, 2-methyl- = C₁₂H₃₀FO₃^-

By formula: F^- + 3C₄H₁₀O = C₁₂H₃₀FO₃^-

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	76.6 ± 4.2	kJ/mol	TDAs	Bogdanov, Peschke, et al., 1999	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	32.7	kJ/mol	TDAs	Bogdanov, Peschke, et al., 1999	gas phase; B

C₆H₅NO₂^- + 2-Propanol, 2-methyl- = (C₆H₅NO₂^- • )

By formula: C₆H₅NO₂^- + C₄H₁₀O = (C₆H₅NO₂^- • C₄H₁₀O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	68.6	kJ/mol	PHPMS	Sieck, 1985	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	114.	J/mol*K	PHPMS	Sieck, 1985	gas phase; M

+ 2-Propanol, 2-methyl- = C₄H₉D₁₀FO^-

By formula: F^- + C₄H₁₀O = C₄H₉D₁₀FO^-

Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	105. ± 8.4	kJ/mol	IMRE	Wilkinson, Szulejko, et al., 1992	gas phase; Reported relative to ROH..F-, 0.5 kcal/mol weaker.; B

+ = 2-Propanol, 2-methyl-

By formula: C₄H₈ + H₂O = C₄H₁₀O

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-53.451	kJ/mol	Eqk	Eberz and Lucas, 1934	gas phase; solvent: Aqueous; Heat of hydration; ALS

+ 2-Propanol, 2-methyl- =

By formula: C₂H₂O + C₄H₁₀O = C₆H₁₂O₂

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-98.28	kJ/mol	Cm	Rice and Greenberg, 1934	liquid phase; ALS

2-Propanol, 2-methyl- = +

By formula: C₄H₁₀O = C₄H₈ + H₂O

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	52.7	kJ/mol	Eqk	Taft and Riesz, 1955	liquid phase; ALS

+ 2-Propanol, 2-methyl- = ( • )

By formula: Li⁺ + C₄H₁₀O = (Li⁺ • C₄H₁₀O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	178. ± 10.	kJ/mol	CIDT	Rodgers and Armentrout, 2000	RCD

Gas phase ion energetics data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References, Notes

Data evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
L - Sharon G. Lias

Data compiled as indicated in comments:
B - John E. Bartmess
LL - Sharon G. Lias and Joel F. Liebman
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)	9.90 ± 0.03	eV	N/A	N/A	L
Quantity	Value	Units	Method	Reference	Comment
Proton affinity (review)	802.6	kJ/mol	N/A	Hunter and Lias, 1998	HL
Quantity	Value	Units	Method	Reference	Comment
Gas basicity	772.2	kJ/mol	N/A	Hunter and Lias, 1998	HL

Ionization energy determinations

IE (eV)	Method	Reference	Comment
9.90 ± 0.03	PIPECO	Shao, Baer, et al., 1988	LL
9.97 ± 0.02	PE	Cocksey, Eland, et al., 1971	LLK
10.23	PE	Baker, Betteridge, et al., 1971	LLK
10.23	PE	Baker, Betteridge, et al., 1971	LLK
10.26	PE	Benoit and Harrison, 1977	Vertical value; LLK
10.25 ± 0.03	PE	Peel and Willett, 1975	Vertical value; LLK
10.25	PE	Robin and Kuebler, 1973	Vertical value; LLK

Appearance energy determinations

Ion	AE (eV)	Other Products	Method	Reference	Comment
C₃H₇O⁺	9.86	CH₃	EI	Lossing, 1977	LLK
C₃H₇O⁺	10.1 ± 0.2	CH₃	EI	Beauchamp, Caserio, et al., 1974	LLK
C₃H₇O⁺	9.87 ± 0.03	CH₃	PI	Potapov and Sorokin, 1972	LLK
C₃H₇O⁺	9.87	CH₃	EI	Potapov and Sorokin, 1970	RDSH
C₃H₇O⁺	10.2	CH₃	EI	Harrison, Ivko, et al., 1966	RDSH

De-protonation reactions

C₄H₉O^- + = 2-Propanol, 2-methyl-

By formula: C₄H₉O^- + H⁺ = C₄H₁₀O

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	1568. ± 4.2	kJ/mol	D-EA	Ramond, Davico, et al., 2000	gas phase; B
Δ_rH°	1567. ± 8.8	kJ/mol	G+TS	Bartmess, Scott, et al., 1979	gas phase; value altered from reference due to change in acidity scale; B
Δ_rH°	1573.2 ± 2.9	kJ/mol	CIDT	DeTuri and Ervin, 1999	gas phase; B
Δ_rH°	1566. ± 8.4	kJ/mol	CIDC	Haas and Harrison, 1993	gas phase; Both metastable and 50 eV collision energy.; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	1540. ± 4.6	kJ/mol	H-TS	Ramond, Davico, et al., 2000	gas phase; B
Δ_rG°	1540. ± 8.4	kJ/mol	IMRE	Bartmess, Scott, et al., 1979	gas phase; value altered from reference due to change in acidity scale; B
Δ_rG°	1538. ± 8.8	kJ/mol	H-TS	Haas and Harrison, 1993	gas phase; Both metastable and 50 eV collision energy.; B

Ion clustering data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References, Notes

Data compiled as indicated in comments:
B - John E. Bartmess
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
RCD - Robert C. Dunbar

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. Searches may be limited to ion clustering reactions. A general reaction search form is also available.

Clustering reactions

+ 2-Propanol, 2-methyl- = C₄H₁₀BrO^-

By formula: Br^- + C₄H₁₀O = C₄H₁₀BrO^-

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	66.11 ± 0.84	kJ/mol	TDAs	Bogdanov, Peschke, et al., 1999	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	35.9	kJ/mol	TDAs	Bogdanov, Peschke, et al., 1999	gas phase; B

+ 2 2-Propanol, 2-methyl- = C₈H₂₀BrO₂^-

By formula: Br^- + 2C₄H₁₀O = C₈H₂₀BrO₂^-

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	54.0 ± 1.7	kJ/mol	TDAs	Bogdanov, Peschke, et al., 1999	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	23.6	kJ/mol	TDAs	Bogdanov, Peschke, et al., 1999	gas phase; B

+ 3 2-Propanol, 2-methyl- = C₁₂H₃₀BrO₃^-

By formula: Br^- + 3C₄H₁₀O = C₁₂H₃₀BrO₃^-

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	48.5 ± 2.1	kJ/mol	TDAs	Bogdanov, Peschke, et al., 1999	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	18.1	kJ/mol	TDAs	Bogdanov, Peschke, et al., 1999	gas phase; B

CH₆N⁺ + 2-Propanol, 2-methyl- = (CH₆N⁺ • )

By formula: CH₆N⁺ + C₄H₁₀O = (CH₆N⁺ • C₄H₁₀O)

Bond type: Hydrogen bonds of the type NH+-O between organics

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	95.8	kJ/mol	PHPMS	Meot-Ner, 1984	gas phase; Entropy change calculated or estimated; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	110.	J/mol*K	N/A	Meot-Ner, 1984	gas phase; Entropy change calculated or estimated; M

Free energy of reaction

Δ_rG° (kJ/mol)	T (K)	Method	Reference	Comment
41.8	495.	PHPMS	Meot-Ner, 1984	gas phase; Entropy change calculated or estimated; M

CN^- + 2-Propanol, 2-methyl- = (CN^- • )

By formula: CN^- + C₄H₁₀O = (CN^- • C₄H₁₀O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	76. ± 15.	kJ/mol	IMRE	Larson and McMahon, 1987	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	104.	J/mol*K	N/A	Larson and McMahon, 1987	gas phase; switching reaction,Thermochemical ladder(CN-)H2O, Entropy change calculated or estimated; Payzant, Yamdagni, et al., 1971; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	44.8 ± 9.6	kJ/mol	IMRE	Larson and McMahon, 1987	gas phase; B,M

C₃H₉Sn⁺ + 2-Propanol, 2-methyl- = (C₃H₉Sn⁺ • )

By formula: C₃H₉Sn⁺ + C₄H₁₀O = (C₃H₉Sn⁺ • C₄H₁₀O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	153.	kJ/mol	PHPMS	Stone and Splinter, 1984	gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	136.	J/mol*K	N/A	Stone and Splinter, 1984	gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M

Free energy of reaction

Δ_rG° (kJ/mol)	T (K)	Method	Reference	Comment
82.0	525.	PHPMS	Stone and Splinter, 1984	gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M

C₄H₉O^- + 2-Propanol, 2-methyl- = (C₄H₉O^- • )

By formula: C₄H₉O^- + C₄H₁₀O = (C₄H₉O^- • C₄H₁₀O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	117. ± 12.	kJ/mol	N/A	Caldwell, Rozeboom, et al., 1984	gas phase; Reanchored to average data from Paul and Kebarle, 1990 and Meot-ner and Sieck, 1986.; value altered from reference due to change in acidity scale; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	123.	J/mol*K	N/A	Caldwell, Rozeboom, et al., 1984	gas phase; switching reaction(CH3O-)CH3OH, Entropy change calculated or estimated; re-evaluated using Meot-Ner(Mautner), 1986 and Paul and Kebarle, 1990; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	78.7 ± 8.4	kJ/mol	IMRE	Caldwell, Rozeboom, et al., 1984	gas phase; Reanchored to average data from Paul and Kebarle, 1990 and Meot-ner and Sieck, 1986.; value altered from reference due to change in acidity scale; B,M

+ 2-Propanol, 2-methyl- = ( • )

By formula: C₅H₅^- + C₄H₁₀O = (C₅H₅^- • C₄H₁₀O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	71.1 ± 4.2	kJ/mol	TDAs	Meot-ner, 1988	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	134.	J/mol*K	PHPMS	Meot-ner, 1988	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	31. ± 4.2	kJ/mol	TDAs	Meot-ner, 1988	gas phase; B

C₅H₁₁O^- + 2-Propanol, 2-methyl- = (C₅H₁₁O^- • )

By formula: C₅H₁₁O^- + C₄H₁₀O = (C₅H₁₁O^- • C₄H₁₀O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	115. ± 12.	kJ/mol	N/A	Caldwell, Rozeboom, et al., 1984	gas phase; Reanchored to average data from Paul and Kebarle, 1990 and Meot-ner and Sieck, 1986.; value altered from reference due to change in acidity scale; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	78.2 ± 8.4	kJ/mol	IMRE	Caldwell, Rozeboom, et al., 1984	gas phase; Reanchored to average data from Paul and Kebarle, 1990 and Meot-ner and Sieck, 1986.; value altered from reference due to change in acidity scale; B

C₆H₅NO₂^- + 2-Propanol, 2-methyl- = (C₆H₅NO₂^- • )

By formula: C₆H₅NO₂^- + C₄H₁₀O = (C₆H₅NO₂^- • C₄H₁₀O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	68.6	kJ/mol	PHPMS	Sieck, 1985	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	114.	J/mol*K	PHPMS	Sieck, 1985	gas phase; M

+ 2-Propanol, 2-methyl- = C₁₀H₁₅OS^-

By formula: C₆H₅S^- + C₄H₁₀O = C₁₀H₁₅OS^-

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	61.09 ± 0.42	kJ/mol	TDAs	Sieck and Meot-ner, 1989	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	30.1 ± 2.1	kJ/mol	TDAs	Sieck and Meot-ner, 1989	gas phase; B

+ 2-Propanol, 2-methyl- = ( • )

By formula: Cl^- + C₄H₁₀O = (Cl^- • C₄H₁₀O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	77. ± 20.	kJ/mol	AVG	N/A	Average of 6 values; Individual data points
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	115.	J/mol*K	PHPMS	Hiraoka and Mizuse, 1987	gas phase; M
Δ_rS°	100.	J/mol*K	PHPMS	Sieck, 1985	gas phase; M
Δ_rS°	97.9	J/mol*K	N/A	Larson and McMahon, 1984	gas phase; Entropy change calculated or estimated; French, Ikuta, et al., 1982; M
Δ_rS°	110.	J/mol*K	PHPMS	Kebarle, 1977	gas phase; M
Δ_rS°	43.1	J/mol*K	N/A	Yamdagni and Kebarle, 1971	gas phase; Entropy change calculated or estimated; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	48.45	kJ/mol	TDAs	Bogdanov, Peschke, et al., 1999	gas phase; B
Δ_rG°	51.5 ± 1.3	kJ/mol	TDAs	Sieck, 1985	gas phase; B
Δ_rG°	48.53	kJ/mol	TDAs	Hiraoka and Mizuse, 1987	gas phase; B
Δ_rG°	46.4 ± 8.4	kJ/mol	IMRE	Larson and McMahon, 1984, 2	gas phase; B,M
Δ_rG°	46.4 ± 8.4	kJ/mol	TDAs	Yamdagni and Kebarle, 1971	gas phase; B

( • 2-Propanol, 2-methyl- ) + = ( • 2)

By formula: (Cl^- • C₄H₁₀O) + C₄H₁₀O = (Cl^- • 2C₄H₁₀O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	70.71 ± 0.84	kJ/mol	TDAs	Bogdanov, Peschke, et al., 1999	gas phase; B
Δ_rH°	62.3 ± 4.2	kJ/mol	TDAs	Hiraoka and Mizuse, 1987	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	108.	J/mol*K	PHPMS	Hiraoka and Mizuse, 1987	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	30.8	kJ/mol	TDAs	Bogdanov, Peschke, et al., 1999	gas phase; B
Δ_rG°	30. ± 4.2	kJ/mol	TDAs	Hiraoka and Mizuse, 1987	gas phase; B

( • 2 2-Propanol, 2-methyl- ) + = ( • 3)

By formula: (Cl^- • 2C₄H₁₀O) + C₄H₁₀O = (Cl^- • 3C₄H₁₀O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	66.1 ± 1.3	kJ/mol	TDAs	Bogdanov, Peschke, et al., 1999	gas phase; B
Δ_rH°	57.3 ± 4.2	kJ/mol	TDAs	Hiraoka and Mizuse, 1987	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	130.	J/mol*K	PHPMS	Hiraoka and Mizuse, 1987	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	21.2	kJ/mol	TDAs	Bogdanov, Peschke, et al., 1999	gas phase; B
Δ_rG°	18. ± 4.2	kJ/mol	TDAs	Hiraoka and Mizuse, 1987	gas phase; B

( • 3 2-Propanol, 2-methyl- ) + = ( • 4)

By formula: (Cl^- • 3C₄H₁₀O) + C₄H₁₀O = (Cl^- • 4C₄H₁₀O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	53.1 ± 4.2	kJ/mol	TDAs	Hiraoka and Mizuse, 1987	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	131.	J/mol*K	PHPMS	Hiraoka and Mizuse, 1987	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	14. ± 4.2	kJ/mol	TDAs	Hiraoka and Mizuse, 1987	gas phase; B

( • 4 2-Propanol, 2-methyl- ) + = ( • 5)

By formula: (Cl^- • 4C₄H₁₀O) + C₄H₁₀O = (Cl^- • 5C₄H₁₀O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	49.8 ± 4.2	kJ/mol	TDAs	Hiraoka and Mizuse, 1987	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	135.	J/mol*K	PHPMS	Hiraoka and Mizuse, 1987	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	9.2 ± 4.2	kJ/mol	TDAs	Hiraoka and Mizuse, 1987	gas phase; B

( • 5 2-Propanol, 2-methyl- ) + = ( • 6)

By formula: (Cl^- • 5C₄H₁₀O) + C₄H₁₀O = (Cl^- • 6C₄H₁₀O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	47.7 ± 4.2	kJ/mol	TDAs	Hiraoka and Mizuse, 1987	gas phase; Estimated entropy; single temperature measurement; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	130.	J/mol*K	N/A	Hiraoka and Mizuse, 1987	gas phase; Entropy change calculated or estimated; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	7.5 ± 4.2	kJ/mol	TDAs	Hiraoka and Mizuse, 1987	gas phase; Estimated entropy; single temperature measurement; B

+ 2-Propanol, 2-methyl- = C₄H₉D₁₀FO^-

By formula: F^- + C₄H₁₀O = C₄H₉D₁₀FO^-

Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	105. ± 8.4	kJ/mol	IMRE	Wilkinson, Szulejko, et al., 1992	gas phase; Reported relative to ROH..F-, 0.5 kcal/mol weaker.; B

+ 2-Propanol, 2-methyl- = ( • )

By formula: F^- + C₄H₁₀O = (F^- • C₄H₁₀O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	139.7 ± 2.9	kJ/mol	TDAs	Bogdanov, Peschke, et al., 1999	gas phase; B
Δ_rH°	139. ± 8.4	kJ/mol	IMRE	Larson and McMahon, 1983	gas phase; B,M
Δ_rH°	137. ± 9.2	kJ/mol	CIDT	DeTuri and Ervin, 1999	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	109.	J/mol*K	N/A	Larson and McMahon, 1983	gas phase; switching reaction(F-)H2O, Entropy change calculated or estimated; Arshadi, Yamdagni, et al., 1970; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	108.8	kJ/mol	TDAs	Bogdanov, Peschke, et al., 1999	gas phase; B
Δ_rG°	107. ± 8.4	kJ/mol	IMRE	Larson and McMahon, 1983	gas phase; B,M

+ 2 2-Propanol, 2-methyl- = C₈H₂₀FO₂^-

By formula: F^- + 2C₄H₁₀O = C₈H₂₀FO₂^-

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	92.0 ± 1.7	kJ/mol	TDAs	Bogdanov, Peschke, et al., 1999	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	56.86	kJ/mol	TDAs	Bogdanov, Peschke, et al., 1999	gas phase; B

+ 3 2-Propanol, 2-methyl- = C₁₂H₃₀FO₃^-

By formula: F^- + 3C₄H₁₀O = C₁₂H₃₀FO₃^-

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	76.6 ± 4.2	kJ/mol	TDAs	Bogdanov, Peschke, et al., 1999	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	32.7	kJ/mol	TDAs	Bogdanov, Peschke, et al., 1999	gas phase; B

HS^- + 2-Propanol, 2-methyl- = (HS^- • )

By formula: HS^- + C₄H₁₀O = (HS^- • C₄H₁₀O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	70.3 ± 1.3	kJ/mol	TDAs	Sieck and Meot-ner, 1989	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	83.3	J/mol*K	PHPMS	Sieck and Meot-ner, 1989	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	45.6 ± 5.0	kJ/mol	TDAs	Sieck and Meot-ner, 1989	gas phase; B

+ 2-Propanol, 2-methyl- = ( • )

By formula: I^- + C₄H₁₀O = (I^- • C₄H₁₀O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	54.8 ± 1.3	kJ/mol	TDAs	Bogdanov, Peschke, et al., 1999	gas phase; B
Δ_rH°	50.6 ± 4.2	kJ/mol	TDAs	Caldwell and Kebarle, 1984	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	78.2	J/mol*K	PHPMS	Caldwell and Kebarle, 1984	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	25.7	kJ/mol	TDAs	Bogdanov, Peschke, et al., 1999	gas phase; B
Δ_rG°	27. ± 4.2	kJ/mol	TDAs	Caldwell and Kebarle, 1984	gas phase; B

+ 2 2-Propanol, 2-methyl- = C₈H₂₀IO₂^-

By formula: I^- + 2C₄H₁₀O = C₈H₂₀IO₂^-

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	47.3 ± 1.7	kJ/mol	TDAs	Bogdanov, Peschke, et al., 1999	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	18.1	kJ/mol	TDAs	Bogdanov, Peschke, et al., 1999	gas phase; B

+ 2-Propanol, 2-methyl- = ( • )

By formula: Li⁺ + C₄H₁₀O = (Li⁺ • C₄H₁₀O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	178. ± 10.	kJ/mol	CIDT	Rodgers and Armentrout, 2000	RCD

+ 2-Propanol, 2-methyl- = ( • )

By formula: NO₂^- + C₄H₁₀O = (NO₂^- • C₄H₁₀O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	82.01 ± 0.84	kJ/mol	TDAs	Sieck, 1985	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	123.	J/mol*K	PHPMS	Sieck, 1985	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	45.2 ± 1.3	kJ/mol	TDAs	Sieck, 1985	gas phase; B

+ 2-Propanol, 2-methyl- = ( • )

By formula: Na⁺ + C₄H₁₀O = (Na⁺ • C₄H₁₀O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	117. ± 4.2	kJ/mol	CIDT	Rodgers and Armentrout, 2000	RCD
Δ_rH°	116. ± 4.2	kJ/mol	CIDT	Rodgers and Armentrout, 1999	RCD

Free energy of reaction

Δ_rG° (kJ/mol)	T (K)	Method	Reference	Comment
89.5	298.	IMRE	McMahon and Ohanessian, 2000	Anchor alanine=39.89; RCD

IR Spectrum

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), Gas Chromatography, References, Notes

Data compiled by: Coblentz Society, Inc.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Mass spectrum (electron ionization)

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	NIST Mass Spectrometry Data Center, 1998.
NIST MS number	291339

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Gas Chromatography

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), References, Notes

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Kovats' RI, non-polar column, isothermal

View large format table.

Column type	Active phase	Temperature (C)	I	Reference	Comment
Packed	C78, Branched paraffin	130.	472.1	Dallos, Sisak, et al., 2000	He; Column length: 3.3 m
Packed	C78, Branched paraffin	130.	471.0	Reddy, Dutoit, et al., 1992	Chromosorb G HP; Column length: 3.3 m
Capillary	SE-30	80.	500.	Tarjan, Nyiredy, et al., 1989
Capillary	SE-30	80.	500.	Haken and Korhonen, 1985	Column length: 25. m; Column diameter: 0.33 mm
Capillary	SE-30	80.	500.	Haken, Madden, et al., 1985	N2; Column length: 25. m; Column diameter: 0.33 mm
Packed	SE-30	150.	515.	Tiess, 1984	Ar, Gas Chrom Q (80-100 mesh); Column length: 3. m
Packed	SE-30	100.	493.	Winskowski, 1983	Gaschrom Q; Column length: 2. m
Packed	Porapack Q	200.	521.	Goebel, 1982	N2
Packed	SE-30	150.	491.	Haken, Nguyen, et al., 1979	Celatom AW silanized; Column length: 3.7 m
Packed	Apiezon L	120.	487.	Bogoslovsky, Anvaer, et al., 1978	Celite 545
Packed	Apiezon L	160.	488.	Bogoslovsky, Anvaer, et al., 1978	Celite 545
Packed	Apiezon L	130.	472.	Bogoslovsky, Anvaer, et al., 1978
Packed	Apiezon L	70.	488.	Bogoslovsky, Anvaer, et al., 1978
Packed	Apolane	70.	478.1	Riedo, Fritz, et al., 1976	He, Chromosorb; Column length: 2.4 m
Packed	Apiezon M	130.	493.	Golovnya and Garbuzov, 1974	N2, Chromosorb W; Column length: 2.1 m
Packed	Apiezon L	100.	524.	Wagaman and Smith, 1971	CH4; Column length: 3. m
Packed	SE-30	100.	527.	Zarazir, Chovin, et al., 1970	Chromosorb W; Column length: 2. m
Packed	DC-200	100.	514.	Rohrschneider, 1966	Column length: 4. m
Packed	Squalane	100.	471.	Rohrschneider, 1966	Column length: 5. m
Packed	Apiezon L	100.	493.	Rohrschneider, 1966	Column length: 5. m
Packed	Apiezon L	130.	472.	von Kováts, 1958	Celite (40:60 Gewichtsverhaltnis)
Packed	Apiezon L	70.	488.	von Kováts, 1958	Celite (40:60 Gewichtsverhaltnis)

Kovats' RI, non-polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	Petrocol DH-100	523.5	Haagen-Smit Laboratory, 1997	He; Column length: 100. m; Column diameter: 0.2 mm; Program: 5C(10min) => 5C/min => 50C(48min) => 1.5C/min => 195C(91min)

Kovats' RI, polar column, isothermal

View large format table.

Column type	Active phase	Temperature (C)	I	Reference	Comment
Capillary	OV-351	60.	930.	Haken and Korhonen, 1985	N2; Column length: 25. m; Column diameter: 0.32 mm
Capillary	OV-351	80.	942.	Haken and Korhonen, 1985	N2; Column length: 25. m; Column diameter: 0.32 mm
Capillary	OV-351	60.	930.	Haken, Madden, et al., 1985	N2; Column length: 25. m; Column diameter: 0.32 mm
Capillary	OV-351	80.	942.	Haken, Madden, et al., 1985	N2; Column length: 25. m; Column diameter: 0.32 mm
Packed	Carbowax 20M	75.	934.	Goebel, 1982	N2, Kieselgur (60-100 mesh); Column length: 2. m
Packed	PEG-2000	120.	897.	Anderson, Jurel, et al., 1973	He, Celite 545 (44-60 mesh); Column length: 3. m
Packed	PEG-2000	150.	867.	Anderson, Jurel, et al., 1973	He, Celite 545 (44-60 mesh); Column length: 3. m
Packed	PEG-2000	152.	906.	Anderson, Jurel, et al., 1973	He, Celite 545 (44-60 mesh); Column length: 3. m
Packed	PEG-2000	179.	881.	Anderson, Jurel, et al., 1973	He, Celite 545 (44-60 mesh); Column length: 3. m
Packed	PEG-2000	200.	863.	Anderson, Jurel, et al., 1973	He, Celite 545 (44-60 mesh); Column length: 3. m
Packed	Carbowax 20M	100.	882.	Zarazir, Chovin, et al., 1970	Chromosorb W; Column length: 2. m
Packed	Polyethylene Glycol 4000	100.	902.	Bonastre and Grenier, 1968	Chromosorb P; Column length: 6. m
Packed	Polyethylene Glycol 4000	120.	891.	Bonastre and Grenier, 1968	Chromosorb P; Column length: 6. m
Packed	Polyethylene Glycol 4000	140.	879.	Bonastre and Grenier, 1968	Chromosorb P; Column length: 6. m
Packed	Polyethylene Glycol 4000	80.	914.	Bonastre and Grenier, 1968	Chromosorb P; Column length: 6. m
Packed	Carbowax 20M	100.	875.	Rohrschneider, 1966	Column length: 2. m

Van Den Dool and Kratz RI, non-polar column, temperature ramp

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	DB-5	526.3	Xu, van Stee, et al., 2003	30. m/0.25 mm/1. μm, He, 2.5 K/min; T_start: 50. C; T_end: 200. C

Van Den Dool and Kratz RI, non-polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Packed	SE-30	518.	Peng, Ding, et al., 1988	Supelcoport; Chromosorb; Column length: 3.05 m; Program: 40C(5min) => 10C/min => 200C or 250C (60min)

Van Den Dool and Kratz RI, polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	Supelcowax-10	900.	Elmore, Nisyrios, et al., 2005	60. m/0.25 mm/0.25 μm, He, 40. C @ 2. min, 4. K/min; T_end: 280. C
Capillary	OV-351	880.	Korhonen, 1984	6. K/min; Column length: 25. m; Column diameter: 0.32 mm; T_start: 50. C

Normal alkane RI, non-polar column, isothermal

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Column type	Active phase	Temperature (C)	I	Reference	Comment
Packed	Synachrom	150.	531.	Dufka, Malinsky, et al., 1971	Helium, Synachrom (60-80 mesh); Column length: 1.5 m
Packed	Synachrom	150.	534.	Dufka, Malinsky, et al., 1971	Helium, Synachrom (60-80 mesh); Column length: 1.5 m

Normal alkane RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	Petrocol DH	519.	Supelco, 2012	100. m/0.25 mm/0.50 μm, Helium, 20. C @ 15. min, 15. K/min, 220. C @ 30. min
Capillary	DB-5MS	507.3	Shoenmakers, Oomen, et al., 2000	30. m/0.25 mm/0.25 μm, He, 40. C @ 1. min, 3. K/min; T_end: 250. C
Capillary	OV-101	500.	Anker, Jurs, et al., 1990	2. K/min; Column length: 50. m; Column diameter: 0.28 mm; T_start: 80. C; T_end: 200. C

Normal alkane RI, non-polar column, custom temperature program

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	DB-5	530.	Miyazaki, Plotto, et al., 2011	60. m/0.25 mm/1.00 μm, Helium; Program: 40 0C 4 0C/min -> 230 0C 100 0C/min -> 260 0C (11.7 min)
Capillary	SE-30	500.	Vinogradov, 2004	Program: not specified
Capillary	SE-30	512.	Vinogradov, 2004	Program: not specified
Capillary	DB-1	514.	Yen and Lin, 1999	60. m/0.32 mm/0.25 μm, N2; Program: 40 0C (10 min) 40 - 80 0C at 2 0C/min 80 - 200 0C at 5 0C/min 200 0C (10 min)
Capillary	SPB-1	509.	Flanagan, Streete, et al., 1997	60. m/0.53 mm/5. μm, He; Program: 40C(6min) => 5C/min => 80C => 10C/min => 200C
Capillary	DB-1	512.	Ciccioli, Cecinato, et al., 1994	60. m/0.32 mm/0.25 μm; Program: not specified
Capillary	DB-1	512.	Ciccioli, Brancaleoni, et al., 1993	60. m/0.32 mm/0.25 μm; Program: 3 min at 5 C; 5 - 50 C at 3 deg/min; 50 - 220 C at 5 deg/min
Capillary	SPB-1	509.	Strete, Ruprah, et al., 1992	60. m/0.53 mm/5.0 μm, Helium; Program: 40 0C (6 min) 5 0C/min -> 80 0C 10 0C/min -> 200 0C
Capillary	SPB-1	512.	Strete, Ruprah, et al., 1992	60. m/0.53 mm/5.0 μm, Helium; Program: not specified
Capillary	CP Sil 8 CB	518.	Weller and Wolf, 1989	40. m/0.25 mm/0.25 μm, He; Program: 30 0C (1 min) 15 0C/min -> 45 0C 3 0C/min -> 120 0C
Capillary	OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc.	543.	Waggott and Davies, 1984	Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified
Capillary	OV-1	512.	Ramsey and Flanagan, 1982	Program: not specified

Normal alkane RI, polar column, temperature ramp

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	Carbowax 20M	871.	Anker, Jurs, et al., 1990	2. K/min; Column length: 80. m; Column diameter: 0.2 mm; T_start: 70. C; T_end: 170. C

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	SOLGel-Wax	897.	Johanningsmeier and McFeeters, 2011	30. m/0.25 mm/0.25 μm, Helium; Program: 40 0C (2 min) 5 0C/min -> 140 0C 10 0C/min -> 250 0C (3 min)
Capillary	DB-Wax	920.	Kadar, Juan-Borras, et al., 2010	60. m/0.32 mm/1.0 μm, Helium; Program: 40 0C (2 min) 4 0C/min -> 190 0C (11 min) 8 0C/min -> 220 0C (8 min)
Capillary	Carbowax 20M	871.	Vinogradov, 2004	Program: not specified
Capillary	DB-Wax	916.	Peng, Yang, et al., 1991	Program: not specified
Capillary	Carbowax 400, Carbowax 20M, Carbowax 1540, Carbowax 4000, Superox 06, PEG 20M, etc.	934.	Waggott and Davies, 1984	Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified
Capillary	Carbowax 20M	875.	Ramsey and Flanagan, 1982	Program: not specified

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, Notes

Wiberg and Hao, 1991
Wiberg, K.B.; Hao, S., Enthalpies of hydration of alkenes. 4. Formation of acyclic tert-alcohols, J. Org. Chem., 1991, 56, 5108-5110. [all data]

Skinner and Snelson, 1960
Skinner, H.A.; Snelson, A., The heats of combustion of the four isomeric butyl alcohols, Trans. Faraday Soc., 1960, 56, 1776-1783. [all data]

Taft and Riesz, 1955
Taft, R.W., Jr.; Riesz, P., Thermodynamic properties for the system isobutene-t-butyl alcohol, J. Am. Chem. Soc., 1955, 77, 902-904. [all data]

Thermodynamics Research Center, 1997
Thermodynamics Research Center, Selected Values of Properties of Chemical Compounds., Thermodynamics Research Center, Texas A&M University, College Station, Texas, 1997. [all data]

Beynon E.T., 1963
Beynon E.T., Jr., The thermodynamic properties of 2-methyl-2-propanol, J. Phys. Chem., 1963, 67, 2761-2765. [all data]

Chao J., 1986
Chao J., Thermodynamic properties of key organic oxygen compounds in the carbon range C1 to C4. Part 2. Ideal gas properties, J. Phys. Chem. Ref. Data, 1986, 15, 1369-1436. [all data]

Stromsoe E., 1970
Stromsoe E., Heat capacity of alcohol vapors at atmospheric pressure, J. Chem. Eng. Data, 1970, 15, 286-290. [all data]

Parks, Kelley, et al., 1929
Parks, G.S.; Kelley, K.K.; Huffman, H.M., Thermal data on organic compounds. V. A revision of the entropies and free energies of nineteen organic compounds, J. Am. Chem. Soc., 1929, 51, 1969-1973. [all data]

Parks and Anderson, 1926
Parks, G.S.; Anderson, C.T., Thermal data on organic compounds. III. The heat capacities, entropies and free energies of tertiary butyl alcohol, mannitol, erythritol and normal butyric acid, J. Am. Chem. Soc., 1926, 48, 1506-1512. [all data]

Raley, Rust, et al., 1948
Raley, J.H.; Rust, F.F.; Vaughan, W.E., Decompositions of Di-t-alkyl peroxides. I. Kinetics, J. Am. Chem. Soc., 1948, 70, 88-94. [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]

Caceres-Alonso, Costas, et al., 1988
Caceres-Alonso, M.; Costas, M.; Andreoli-Ball, L.; Patterson, D., Steric effects on the self-association of branched and cyclic alcohols in inert solvents. Apparent heat capacities of secondary and tertiary alcohols in hydrocarbons, Can. J. Chem., 1988, 66, 989-998. [all data]

Okano, Ogawa, et al., 1988
Okano, T.; Ogawa, H.; Murakami, S., Molar excess volumes, isentropic compressions, and isobaric heat capacities of methanol-isomeric butanol systems at 298.15 K, Can. J. Chem., 1988, 66, 713-717. [all data]

De Visser, Perron, et al., 1977
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Supelco, CatalogNo. 24160-U, Petrocol DH Columns. Catalog No. 24160-U, 2012, retrieved from http://www.sigmaaldrich.com/etc/medialib/docs/Supelco/Datasheet/1/w97949.Par.0001.File.tmp/w97949.pdf. [all data]

Shoenmakers, Oomen, et al., 2000
Shoenmakers, P.J.; Oomen, J.L.M.M.; Blomberg, J.; Genuit, W.; van Velzen, G., Comparison of comprehensive two-dimensional gas chromatography and gas chromatography-mass spectrometry for the characterization of complex hydrocarbon mixtures, J. Chromatogr. A, 2000, 892, 1-2, 29-46, https://doi.org/10.1016/S0021-9673(00)00744-5 . [all data]

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Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References

Symbols used in this document:

AE	Appearance energy
C_p,gas	Constant pressure heat capacity of gas
C_p,liquid	Constant pressure heat capacity of liquid
C_p,solid	Constant pressure heat capacity of solid
IE (evaluated)	Recommended ionization energy
P_c	Critical pressure
S°_liquid	Entropy of liquid at standard conditions
S°_{solid,1 bar}	Entropy of solid at standard conditions (1 bar)
T	Temperature
T_boil	Boiling point
T_c	Critical temperature
T_fus	Fusion (melting) point
T_triple	Triple point temperature
V_c	Critical volume
ΔH_trs	Enthalpy of phase transition
ΔS_trs	Entropy of phase transition
Δ_cH°_liquid	Enthalpy of combustion of liquid at standard conditions
Δ_cH°_solid	Enthalpy of combustion of solid 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_rG°	Free energy of reaction at standard conditions
Δ_rH°	Enthalpy of reaction at standard conditions
Δ_rS°	Entropy of reaction at standard conditions
Δ_subH	Enthalpy of sublimation
Δ_subH°	Enthalpy of sublimation at standard conditions
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
The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.
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Data at NIST subscription sites:

Gas phase thermochemistry data

Constant pressure heat capacity of gas

Constant pressure heat capacity of gas

Condensed phase thermochemistry data

Constant pressure heat capacity of liquid

Constant pressure heat capacity of solid

Phase change data

Enthalpy of vaporization

Enthalpy of vaporization

Antoine Equation Parameters

Enthalpy of sublimation

Enthalpy of fusion

Entropy of fusion

Entropy of fusion

Enthalpy of phase transition

Entropy of phase transition

Reaction thermochemistry data

Individual Reactions

Free energy of reaction

Free energy of reaction

Free energy of reaction

Gas phase ion energetics data

Ionization energy determinations

Appearance energy determinations

De-protonation reactions

Ion clustering data

Clustering reactions

Free energy of reaction

Free energy of reaction

Free energy of reaction

IR Spectrum

Mass spectrum (electron ionization)

Spectrum

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Additional Data

Gas Chromatography

Kovats' RI, non-polar column, isothermal

Kovats' RI, non-polar column, custom temperature program

Kovats' RI, polar column, isothermal

Van Den Dool and Kratz RI, non-polar column, temperature ramp

Van Den Dool and Kratz RI, non-polar column, custom temperature program

Van Den Dool and Kratz RI, polar column, temperature ramp

Normal alkane RI, non-polar column, isothermal

Normal alkane RI, non-polar column, temperature ramp

Normal alkane RI, non-polar column, custom temperature program

Normal alkane RI, polar column, temperature ramp

Normal alkane RI, polar column, custom temperature program

References

Notes