2-Propanol, 2-methyl-

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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, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), References, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow

Quantity Value Units Method Reference Comment
Δfgas-74.72 ± 0.21kcal/molEqkWiberg and Hao, 1991Heat of hydration; ALS
Δfgas-74.9 ± 0.35kcal/molCcbSkinner and Snelson, 1960ALS
Δfgas-74.02kcal/molN/ATaft and Riesz, 1955Value computed using ΔfHliquid° value of -356.0 kj/mol from Taft and Riesz, 1955 and ΔvapH° value of 46.3 kj/mol from Skinner and Snelson, 1960.; DRB

Constant pressure heat capacity of gas

Cp,gas (cal/mol*K) Temperature (K) Reference Comment
8.56850.Thermodynamics Research Center, 1997p=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
12.60100.
16.83150.
20.38200.
25.404273.15
27.158 ± 0.050298.15
27.290300.
34.175400.
40.246500.
45.327600.
49.591700.
53.229800.
56.370900.
59.0971000.
61.4721100.
63.5401200.
65.3371300.
66.9021400.
68.2651500.
70.961750.
72.872000.
74.262250.
75.262500.
76.002750.
76.553000.

Constant pressure heat capacity of gas

Cp,gas (cal/mol*K) Temperature (K) Reference Comment
31.87 ± 0.27360.55Stromsoe E., 1970Ideal 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/mol*K. 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
31.699365.15
32.56 ± 0.27372.85
32.971383.15
33.27 ± 0.27385.65
34.149401.15
34.68 ± 0.27410.85
35.390419.15
36.699437.15
36.30 ± 0.27439.85
36.39 ± 0.27441.45
38.02 ± 0.27470.75
39.61 ± 0.27499.25
41.25 ± 0.27528.75
43.84 ± 0.27575.05
44.76 ± 0.27591.55

Condensed phase thermochemistry data

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

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Δfliquid-85.86 ± 0.20kcal/molEqkWiberg and Hao, 1991Heat of hydration; ALS
Δfliquid-85.87 ± 0.19kcal/molCcbSkinner and Snelson, 1960ALS
Δfliquid-85.0kcal/molEqkTaft and Riesz, 1955ALS
Quantity Value Units Method Reference Comment
Δcliquid-631.92 ± 0.19kcal/molCcbSkinner and Snelson, 1960Corresponding Δfliquid = -85.86 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
liquid45.29cal/mol*KN/AParks, Kelley, et al., 1929Extrapolation bloew 90 K, 45.19 J/mol*K. Revision of previous data.; DH
liquid47.20cal/mol*KN/AParks and Anderson, 1926Extrapolation below 90 K, 53.35 J/mol*K.; DH
Quantity Value Units Method Reference Comment
Δcsolid-629.4kcal/molCcbRaley, Rust, et al., 1948Corresponding Δfsolid = -88.4 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
solid,1 bar40.839cal/mol*KN/AOetting F.L., 1963crystaline, I phase; DH

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
51.475298.15Caceres-Alonso, Costas, et al., 1988DH
53.031299.15Okano, Ogawa, et al., 1988DH
50.2298.De Visser, Perron, et al., 1977DH
50.2298.15De Visser, Perron, et al., 1977, 2T = 298.15, 313.15, 328.15 K.; DH
53.75298.15Murthy and Subrahmanyam, 1977DH
52.25298.15Skold, Suurkuusk, et al., 1976DH
53.70300.Parks and Anderson, 1926T = 87 to 300 K. Value is unsmoothed experimental datum.; DH

Constant pressure heat capacity of solid

Cp,solid (cal/mol*K) Temperature (K) Reference Comment
34.921298.15Oetting F.L., 1963crystaline, I phase; T = 15 to 330 K.; DH

Phase change data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), References, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled as indicated in comments:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
BS - Robert L. Brown and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos
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
Tboil355.5 ± 0.7KAVGN/AAverage of 65 out of 70 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus298.3 ± 0.7KAVGN/AAverage of 15 out of 17 values; Individual data points
Quantity Value Units Method Reference Comment
Ttriple298.96KN/AWilhoit, Chao, et al., 1985Crystal phase 1 phase; Uncertainty assigned by TRC = 0.06 K; TRC
Ttriple298.97KN/AOetting, 1963Crystal phase 1 phase; Uncertainty assigned by TRC = 0.06 K; TRC
Ttriple298.5KN/AParks and Anderson, 1926, 2Uncertainty assigned by TRC = 0.2 K; TRC
Quantity Value Units Method Reference Comment
Tc506.2 ± 0.3KN/AGude and Teja, 1995 
Tc506.2KN/AMajer and Svoboda, 1985 
Tc506.2KN/AAmbrose and Townsend, 1963TRC
Tc508.9KN/AKrone and Johnson, 1956TRC
Tc508.1KN/APawlewski, 1883TRC
Quantity Value Units Method Reference Comment
Pc39.2 ± 0.2atmN/AGude and Teja, 1995 
Pc39.20atmN/AAmbrose and Townsend, 1963TRC
Pc41.77atmN/AKrone and Johnson, 1956TRC
Quantity Value Units Method Reference Comment
Vc0.275l/molN/AGude and Teja, 1995 
Quantity Value Units Method Reference Comment
ρc3.64 ± 0.02mol/lN/AGude and Teja, 1995 
ρc3.643mol/lN/AAmbrose and Townsend, 1963TRC
ρc3.48mol/lN/AKrone and Johnson, 1956TRC
Quantity Value Units Method Reference Comment
Δvap11.1 ± 0.3kcal/molAVGN/AAverage of 11 values; Individual data points
Quantity Value Units Method Reference Comment
Δsub9.7kcal/molVRaley, Rust, et al., 1948ALS

Enthalpy of vaporization

ΔvapH (kcal/mol) Temperature (K) Method Reference Comment
9.338355.5N/AMajer and Svoboda, 1985 
10.2338.N/AOrtega, Espiau, et al., 2003Based on data from 323. to 368. K.; AC
10.4336.N/AAucejo, Loras, et al., 1999Based on data from 321. to 359. K.; AC
11.0314.AStephenson and Malanowski, 1987Based on data from 299. to 375. K.; AC
9.89355.AStephenson and Malanowski, 1987Based on data from 347. to 363. K.; AC
10.3371.AStephenson and Malanowski, 1987Based on data from 356. to 480. K.; AC
9.89355.AStephenson and Malanowski, 1987Based on data from 347. to 363. K.; AC
9.51372.AStephenson and Malanowski, 1987Based on data from 357. to 461. K.; AC
8.03468.AStephenson and Malanowski, 1987Based on data from 453. to 506. K.; AC
10.2344.EBStephenson and Malanowski, 1987Based on data from 329. to 363. K. See also Ambrose, Counsell, et al., 1970 and Beynon and McKetta, 1963.; AC
11.02 ± 0.01303.2CMajer, Svoboda, et al., 1984ALS
11.0 ± 0.02303.CMajer, Svoboda, et al., 1984AC
10.7 ± 0.02313.CMajer, Svoboda, et al., 1984AC
10.3 ± 0.02328.CMajer, Svoboda, et al., 1984AC
9.80 ± 0.02343.CMajer, Svoboda, et al., 1984AC
8.89 ± 0.02368.CMajer, Svoboda, et al., 1984AC
10.7321.N/ASachek, Peshchenko, et al., 1982Based on data from 306. to 357. K.; AC
11.1308.N/AWilhoit and Zwolinski, 1973Based on data from 293. to 376. K.; AC
10.6328.N/ABrown, Fock, et al., 1969Based on data from 313. to 355. K. See also Boublik, Fried, et al., 1984.; AC
9.25388.N/AAmbrose and Townsend, 1963, 2Based on data from 373. to 506. K.; AC
10.1348.EBBeynon and McKetta, 1963Based on data from 333. to 363. K.; AC
10.2 ± 0.02330.CBeynon and McKetta, 1963AC
9.87 ± 0.02340.CBeynon and McKetta, 1963AC
9.66 ± 0.02346.CBeynon and McKetta, 1963AC
9.56 ± 0.02349.CBeynon and McKetta, 1963AC
9.32 ± 0.02356.CBeynon and McKetta, 1963AC
10.7323.N/AParks and Barton, 1928Based on data from 293. to 363. K.; AC

Enthalpy of vaporization

ΔvapH = A exp(-αTr) (1 − Tr)β
    ΔvapH = Enthalpy of vaporization (at saturation pressure) (kcal/mol)
    Tr = reduced temperature (T / Tc)

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Temperature (K) 298. to 385.
A (kcal/mol) 16.51
α -0.3583
β 0.678
Tc (K) 506.2
ReferenceMajer 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
312.66 to 355.564.492031174.869-93.92Brown, Fock, et al., 1969Coefficents calculated by NIST from author's data.
376.42 to 506.4.258121075.578-102.588Ambrose and Townsend, 1963, 3Coefficents calculated by NIST from author's data.
330.6 to 363.4.587521225.649-88.316Beynon and McKetta, 1963Coefficents calculated by NIST from author's data.
333.93 to 362.714.326871095.084-102.409Biddiscombe, Collerson, et al., 1963Coefficents calculated by NIST from author's data.

Enthalpy of sublimation

ΔsubH (kcal/mol) Temperature (K) Method Reference Comment
12.3275.AStull, 1947Based on data from 253. to 298. K.; AC

Enthalpy of fusion

ΔfusH (kcal/mol) Temperature (K) Reference Comment
1.6299.Domalski and Hearing, 1996AC
1.621298.5Parks and Anderson, 1926DH

Entropy of fusion

ΔfusS (cal/mol*K) Temperature (K) Reference Comment
5.430298.5Parks and Anderson, 1926DH

Entropy of fusion

ΔfusS (cal/mol*K) Temperature (K) Reference Comment
0.69286.1Domalski and Hearing, 1996CAL
0.397294.5
5.359299.0

Enthalpy of phase transition

ΔHtrs (kcal/mol) Temperature (K) Initial Phase Final Phase Reference Comment
0.198286.14crystaline, IIcrystaline, IOetting F.L., 1963DH
0.117294.47crystaline, IIIcrystaline, IOetting F.L., 1963Metastable transition, not always reproducible, c,III,metastable form.; DH
1.6020298.97crystaline, IliquidOetting F.L., 1963DH

Entropy of phase transition

ΔStrs (cal/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
0.691286.14crystaline, IIcrystaline, IOetting F.L., 1963DH
0.397294.47crystaline, IIIcrystaline, IOetting F.L., 1963Metastable; DH
5.359298.97crystaline, IliquidOetting F.L., 1963DH

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, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), References, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled as indicated in comments:
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

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

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

Quantity Value Units Method Reference Comment
Δr19. ± 4.kcal/molAVGN/AAverage of 6 values; Individual data points
Quantity Value Units Method Reference Comment
Δr27.4cal/mol*KPHPMSHiraoka and Mizuse, 1987gas phase; M
Δr24.0cal/mol*KPHPMSSieck, 1985gas phase; M
Δr23.4cal/mol*KN/ALarson and McMahon, 1984gas phase; Entropy change calculated or estimated; French, Ikuta, et al., 1982; M
Δr27.cal/mol*KPHPMSKebarle, 1977gas phase; M
Δr10.3cal/mol*KN/AYamdagni and Kebarle, 1971gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr11.58kcal/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
Δr12.30 ± 0.30kcal/molTDAsSieck, 1985gas phase; B
Δr11.60kcal/molTDAsHiraoka and Mizuse, 1987gas phase; B
Δr11.1 ± 2.0kcal/molIMRELarson and McMahon, 1984, 2gas phase; B,M
Δr11.1 ± 2.0kcal/molTDAsYamdagni and Kebarle, 1971gas phase; B

C4H9O- + Hydrogen cation = 2-Propanol, 2-methyl-

By formula: C4H9O- + H+ = C4H10O

Quantity Value Units Method Reference Comment
Δr374.7 ± 1.0kcal/molD-EARamond, Davico, et al., 2000gas phase; B
Δr374.6 ± 2.1kcal/molG+TSBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Δr376.00 ± 0.70kcal/molCIDTDeTuri and Ervin, 1999gas phase; B
Δr374.3 ± 2.0kcal/molCIDCHaas and Harrison, 1993gas phase; Both metastable and 50 eV collision energy.; B
Quantity Value Units Method Reference Comment
Δr368.1 ± 1.1kcal/molH-TSRamond, Davico, et al., 2000gas phase; B
Δr368.0 ± 2.0kcal/molIMREBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Δr367.7 ± 2.1kcal/molH-TSHaas and Harrison, 1993gas phase; Both metastable and 50 eV collision energy.; B

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

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

Quantity Value Units Method Reference Comment
Δr27.9 ± 2.9kcal/molN/ACaldwell, Rozeboom, et al., 1984gas 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
Δr29.3cal/mol*KN/ACaldwell, Rozeboom, et al., 1984gas 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
Δr18.8 ± 2.0kcal/molIMRECaldwell, Rozeboom, et al., 1984gas 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

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

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

Quantity Value Units Method Reference Comment
Δr33.40 ± 0.70kcal/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
Δr33.3 ± 2.0kcal/molIMRELarson and McMahon, 1983gas phase; B,M
Δr32.7 ± 2.2kcal/molCIDTDeTuri and Ervin, 1999gas phase; B
Quantity Value Units Method Reference Comment
Δr26.1cal/mol*KN/ALarson and McMahon, 1983gas phase; switching reaction(F-)H2O, Entropy change calculated or estimated; Arshadi, Yamdagni, et al., 1970; M
Quantity Value Units Method Reference Comment
Δr26.01kcal/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
Δr25.5 ± 2.0kcal/molIMRELarson and McMahon, 1983gas phase; B,M

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

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

Quantity Value Units Method Reference Comment
Δr36.6kcal/molPHPMSStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr32.4cal/mol*KN/AStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
19.6525.PHPMSStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M

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

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

Quantity Value Units Method Reference Comment
Δr27.4 ± 2.9kcal/molN/ACaldwell, Rozeboom, et al., 1984gas 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
Δr18.7 ± 2.0kcal/molIMRECaldwell, Rozeboom, et al., 1984gas 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

(Chlorine anion • 22-Propanol, 2-methyl-) + 2-Propanol, 2-methyl- = (Chlorine anion • 32-Propanol, 2-methyl-)

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

Quantity Value Units Method Reference Comment
Δr15.80 ± 0.30kcal/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
Δr13.7 ± 1.0kcal/molTDAsHiraoka and Mizuse, 1987gas phase; B,M
Quantity Value Units Method Reference Comment
Δr31.0cal/mol*KPHPMSHiraoka and Mizuse, 1987gas phase; M
Quantity Value Units Method Reference Comment
Δr5.07kcal/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
Δr4.4 ± 1.0kcal/molTDAsHiraoka and Mizuse, 1987gas phase; B

(Chlorine anion • 2-Propanol, 2-methyl-) + 2-Propanol, 2-methyl- = (Chlorine anion • 22-Propanol, 2-methyl-)

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

Quantity Value Units Method Reference Comment
Δr16.90 ± 0.20kcal/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
Δr14.9 ± 1.0kcal/molTDAsHiraoka and Mizuse, 1987gas phase; B,M
Quantity Value Units Method Reference Comment
Δr25.8cal/mol*KPHPMSHiraoka and Mizuse, 1987gas phase; M
Quantity Value Units Method Reference Comment
Δr7.36kcal/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
Δr7.2 ± 1.0kcal/molTDAsHiraoka and Mizuse, 1987gas phase; B

(Chlorine anion • 52-Propanol, 2-methyl-) + 2-Propanol, 2-methyl- = (Chlorine anion • 62-Propanol, 2-methyl-)

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

Quantity Value Units Method Reference Comment
Δr11.4 ± 1.0kcal/molTDAsHiraoka and Mizuse, 1987gas phase; Estimated entropy; single temperature measurement; B,M
Quantity Value Units Method Reference Comment
Δr32.cal/mol*KN/AHiraoka and Mizuse, 1987gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr1.8 ± 1.0kcal/molTDAsHiraoka and Mizuse, 1987gas phase; Estimated entropy; single temperature measurement; B

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

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

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

Quantity Value Units Method Reference Comment
Δr22.9kcal/molPHPMSMeot-Ner, 1984gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr26.cal/mol*KN/AMeot-Ner, 1984gas phase; Entropy change calculated or estimated; M

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
10.0495.PHPMSMeot-Ner, 1984gas phase; Entropy change calculated or estimated; M

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

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

Quantity Value Units Method Reference Comment
Δr13.10 ± 0.30kcal/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
Δr12.1 ± 1.0kcal/molTDAsCaldwell and Kebarle, 1984gas phase; B,M
Quantity Value Units Method Reference Comment
Δr18.7cal/mol*KPHPMSCaldwell and Kebarle, 1984gas phase; M
Quantity Value Units Method Reference Comment
Δr6.15kcal/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
Δr6.5 ± 1.0kcal/molTDAsCaldwell and Kebarle, 1984gas phase; B

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

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

Quantity Value Units Method Reference Comment
Δr18.1 ± 3.5kcal/molIMRELarson and McMahon, 1987gas phase; B,M
Quantity Value Units Method Reference Comment
Δr24.8cal/mol*KN/ALarson and McMahon, 1987gas phase; switching reaction,Thermochemical ladder(CN-)H2O, Entropy change calculated or estimated; Payzant, Yamdagni, et al., 1971; M
Quantity Value Units Method Reference Comment
Δr10.7 ± 2.3kcal/molIMRELarson and McMahon, 1987gas phase; B,M

(Chlorine anion • 32-Propanol, 2-methyl-) + 2-Propanol, 2-methyl- = (Chlorine anion • 42-Propanol, 2-methyl-)

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

Quantity Value Units Method Reference Comment
Δr12.7 ± 1.0kcal/molTDAsHiraoka and Mizuse, 1987gas phase; B,M
Quantity Value Units Method Reference Comment
Δr31.3cal/mol*KPHPMSHiraoka and Mizuse, 1987gas phase; M
Quantity Value Units Method Reference Comment
Δr3.3 ± 1.0kcal/molTDAsHiraoka and Mizuse, 1987gas phase; B

(Chlorine anion • 42-Propanol, 2-methyl-) + 2-Propanol, 2-methyl- = (Chlorine anion • 52-Propanol, 2-methyl-)

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

Quantity Value Units Method Reference Comment
Δr11.9 ± 1.0kcal/molTDAsHiraoka and Mizuse, 1987gas phase; B,M
Quantity Value Units Method Reference Comment
Δr32.3cal/mol*KPHPMSHiraoka and Mizuse, 1987gas phase; M
Quantity Value Units Method Reference Comment
Δr2.2 ± 1.0kcal/molTDAsHiraoka and Mizuse, 1987gas phase; B

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

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

Quantity Value Units Method Reference Comment
Δr16.80 ± 0.30kcal/molTDAsSieck and Meot-ner, 1989gas phase; B,M
Quantity Value Units Method Reference Comment
Δr19.9cal/mol*KPHPMSSieck and Meot-ner, 1989gas phase; M
Quantity Value Units Method Reference Comment
Δr10.9 ± 1.2kcal/molTDAsSieck and Meot-ner, 1989gas phase; B

Nitrogen oxide anion + 2-Propanol, 2-methyl- = (Nitrogen oxide anion • 2-Propanol, 2-methyl-)

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

Quantity Value Units Method Reference Comment
Δr19.60 ± 0.20kcal/molTDAsSieck, 1985gas phase; B,M
Quantity Value Units Method Reference Comment
Δr29.5cal/mol*KPHPMSSieck, 1985gas phase; M
Quantity Value Units Method Reference Comment
Δr10.80 ± 0.30kcal/molTDAsSieck, 1985gas phase; B

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

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

Quantity Value Units Method Reference Comment
Δr17.0 ± 1.0kcal/molTDAsMeot-ner, 1988gas phase; B,M
Quantity Value Units Method Reference Comment
Δr32.0cal/mol*KPHPMSMeot-ner, 1988gas phase; M
Quantity Value Units Method Reference Comment
Δr7.4 ± 1.0kcal/molTDAsMeot-ner, 1988gas phase; B

Sodium ion (1+) + 2-Propanol, 2-methyl- = (Sodium ion (1+) • 2-Propanol, 2-methyl-)

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

Quantity Value Units Method Reference Comment
Δr28.0 ± 1.0kcal/molCIDTRodgers and Armentrout, 2000RCD
Δr27.8 ± 1.0kcal/molCIDTRodgers and Armentrout, 1999RCD

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
21.4298.IMREMcMahon and Ohanessian, 2000Anchor alanine=39.89; RCD

Fluorine anion + 22-Propanol, 2-methyl- = C8H20FO2-

By formula: F- + 2C4H10O = C8H20FO2-

Quantity Value Units Method Reference Comment
Δr22.00 ± 0.40kcal/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
Quantity Value Units Method Reference Comment
Δr13.59kcal/molTDAsBogdanov, Peschke, et al., 1999gas phase; B

thiophenoxide anion + 2-Propanol, 2-methyl- = C10H15OS-

By formula: C6H5S- + C4H10O = C10H15OS-

Quantity Value Units Method Reference Comment
Δr14.60 ± 0.10kcal/molTDAsSieck and Meot-ner, 1989gas phase; B
Quantity Value Units Method Reference Comment
Δr7.20 ± 0.50kcal/molTDAsSieck and Meot-ner, 1989gas phase; B

Iodide + 22-Propanol, 2-methyl- = C8H20IO2-

By formula: I- + 2C4H10O = C8H20IO2-

Quantity Value Units Method Reference Comment
Δr11.30 ± 0.40kcal/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
Quantity Value Units Method Reference Comment
Δr4.32kcal/molTDAsBogdanov, Peschke, et al., 1999gas phase; B

Bromine anion + 22-Propanol, 2-methyl- = C8H20BrO2-

By formula: Br- + 2C4H10O = C8H20BrO2-

Quantity Value Units Method Reference Comment
Δr12.90 ± 0.40kcal/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
Quantity Value Units Method Reference Comment
Δr5.65kcal/molTDAsBogdanov, Peschke, et al., 1999gas phase; B

Bromine anion + 32-Propanol, 2-methyl- = C12H30BrO3-

By formula: Br- + 3C4H10O = C12H30BrO3-

Quantity Value Units Method Reference Comment
Δr11.60 ± 0.50kcal/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
Quantity Value Units Method Reference Comment
Δr4.33kcal/molTDAsBogdanov, Peschke, et al., 1999gas phase; B

Bromine anion + 2-Propanol, 2-methyl- = C4H10BrO-

By formula: Br- + C4H10O = C4H10BrO-

Quantity Value Units Method Reference Comment
Δr15.80 ± 0.20kcal/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
Quantity Value Units Method Reference Comment
Δr8.58kcal/molTDAsBogdanov, Peschke, et al., 1999gas phase; B

Fluorine anion + 32-Propanol, 2-methyl- = C12H30FO3-

By formula: F- + 3C4H10O = C12H30FO3-

Quantity Value Units Method Reference Comment
Δr18.3 ± 1.0kcal/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
Quantity Value Units Method Reference Comment
Δr7.81kcal/molTDAsBogdanov, Peschke, et al., 1999gas phase; B

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

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

Quantity Value Units Method Reference Comment
Δr16.4kcal/molPHPMSSieck, 1985gas phase; M
Quantity Value Units Method Reference Comment
Δr27.2cal/mol*KPHPMSSieck, 1985gas phase; M

Fluorine anion + 2-Propanol, 2-methyl- = C4H9D10FO-

By formula: F- + C4H10O = C4H9D10FO-

Quantity Value Units Method Reference Comment
Δr25.1 ± 2.0kcal/molIMREWilkinson, Szulejko, et al., 1992gas phase; Reported relative to ROH..F-, 0.5 kcal/mol weaker.; B

1-Propene, 2-methyl- + Water = 2-Propanol, 2-methyl-

By formula: C4H8 + H2O = C4H10O

Quantity Value Units Method Reference Comment
Δr-12.775kcal/molEqkEberz and Lucas, 1934gas phase; solvent: Aqueous; Heat of hydration; ALS

Ketene + 2-Propanol, 2-methyl- = Acetic acid, 1,1-dimethylethyl ester

By formula: C2H2O + C4H10O = C6H12O2

Quantity Value Units Method Reference Comment
Δr-23.49kcal/molCmRice and Greenberg, 1934liquid phase; ALS

2-Propanol, 2-methyl- = 1-Propene, 2-methyl- + Water

By formula: C4H10O = C4H8 + H2O

Quantity Value Units Method Reference Comment
Δr12.6kcal/molEqkTaft and Riesz, 1955liquid phase; ALS

Lithium ion (1+) + 2-Propanol, 2-methyl- = (Lithium ion (1+) • 2-Propanol, 2-methyl-)

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

Quantity Value Units Method Reference Comment
Δr42.5 ± 2.4kcal/molCIDTRodgers and Armentrout, 2000RCD

Henry's Law 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), References, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: Rolf Sander

Henry's Law constant (water solution)

kH(T) = H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 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)

H (mol/(kg*bar)) d(ln(kH))/d(1/T) (K) Method Reference Comment
70.8300.MN/A 
83. MButler, Ramchandani, et al., 1935 

Gas phase ion energetics data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, IR Spectrum, Mass spectrum (electron ionization), References, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data 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 ± 0.03eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)191.8kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity184.6kcal/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
9.90 ± 0.03PIPECOShao, Baer, et al., 1988LL
9.97 ± 0.02PECocksey, Eland, et al., 1971LLK
10.23PEBaker, Betteridge, et al., 1971LLK
10.23PEBaker, Betteridge, et al., 1971LLK
10.26PEBenoit and Harrison, 1977Vertical value; LLK
10.25 ± 0.03PEPeel and Willett, 1975Vertical value; LLK
10.25PERobin and Kuebler, 1973Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C3H7O+9.86CH3EILossing, 1977LLK
C3H7O+10.1 ± 0.2CH3EIBeauchamp, Caserio, et al., 1974LLK
C3H7O+9.87 ± 0.03CH3PIPotapov and Sorokin, 1972LLK
C3H7O+9.87CH3EIPotapov and Sorokin, 1970RDSH
C3H7O+10.2CH3EIHarrison, Ivko, et al., 1966RDSH

De-protonation reactions

C4H9O- + Hydrogen cation = 2-Propanol, 2-methyl-

By formula: C4H9O- + H+ = C4H10O

Quantity Value Units Method Reference Comment
Δr374.7 ± 1.0kcal/molD-EARamond, Davico, et al., 2000gas phase; B
Δr374.6 ± 2.1kcal/molG+TSBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Δr376.00 ± 0.70kcal/molCIDTDeTuri and Ervin, 1999gas phase; B
Δr374.3 ± 2.0kcal/molCIDCHaas and Harrison, 1993gas phase; Both metastable and 50 eV collision energy.; B
Quantity Value Units Method Reference Comment
Δr368.1 ± 1.1kcal/molH-TSRamond, Davico, et al., 2000gas phase; B
Δr368.0 ± 2.0kcal/molIMREBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Δr367.7 ± 2.1kcal/molH-TSHaas and Harrison, 1993gas phase; Both metastable and 50 eV collision energy.; B

IR Spectrum

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, Mass spectrum (electron ionization), References, Notes

Data compiled by: Coblentz Society, Inc.

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


Mass spectrum (electron ionization)

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, References, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

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

Spectrum

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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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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), 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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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, 1506-12. [all data]

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Notes

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