Isopropyl Alcohol

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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, Ion clustering 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
ΔfH°gas-65.19kcal/molEqkBuckley and Herington, 1965ALS
ΔfH°gas-64.79kcal/molN/AChao and Rossini, 1965Value computed using ΔfHliquid° value of -317.0±0.3 kj/mol from Chao and Rossini, 1965 and ΔvapH° value of 45.9 kj/mol from Snelson and Skinner, 1961.; DRB
ΔfH°gas-65.07 ± 0.22kcal/molCcbSnelson and Skinner, 1961ALS
ΔfH°gas-65.20kcal/molN/AParks, Mosley, et al., 1950Value computed using ΔfHliquid° value of -318.7 kj/mol from Parks, Mosley, et al., 1950 and ΔvapH° value of 45.9 kj/mol from Snelson and Skinner, 1961.; DRB

Constant pressure heat capacity of gas

Cp,gas (cal/mol*K) Temperature (K) Reference Comment
8.44250.Thermodynamics Research Center, 1997p=1 bar. Discrepancies with other statistically calculated values [ Green J.H.S., 1963] and [51KOB] increase at high temperatures up to 5 and 9 J/mol*K, respectively, in Cp(T). There is a good agreement with results [ Chao J., 1986]. Please also see Chao J., 1986, 2.; GT
11.00100.
13.86150.
16.32200.
20.01273.15
21.35 ± 0.036298.15
21.45300.
26.804400.
31.539500.
35.445600.
38.659700.
41.358800.
43.659900.
45.6431000.
47.3611100.
48.8551200.
50.1551300.
51.2911400.
52.2831500.
54.251750.
55.712000.
56.792250.
57.602500.
58.252750.
58.723000.

Constant pressure heat capacity of gas

Cp,gas (cal/mol*K) Temperature (K) Reference Comment
24.632358.72Stromsoe 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 1.59 J/mol*K. The accuracy of the experimental heat capacities [ Stromsoe E., 1970] is estimated as less than 0.3%. Other experimental values of Cp [ Parks G.S., 1940] (118.83 at 427.9 K, 127.61 at 457.7 K, and 135.56 J/mol*K at 480.3 K) are believed to be less reliable. Please also see Hales J.L., 1963, Berman N.S., 1964.; GT
25.26 ± 0.38365.75
25.280371.15
25.404373.15
25.83 ± 0.38378.85
26.10 ± 0.38384.95
26.310391.15
26.48 ± 0.38393.65
26.685398.15
27.00 ± 0.38405.35
27.330411.15
27.968423.15
28.370431.15
29.183448.15
29.350451.15
29.09 ± 0.38453.15
29.68 ± 0.38466.75
30.356473.15
30.29 ± 0.38480.55
31.13 ± 0.38499.75
31.75 ± 0.38513.95
32.85 ± 0.38539.05
34.08 ± 0.38567.05
35.40 ± 0.38597.25

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, Ion clustering 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
ΔfH°liquid-75.77 ± 0.07kcal/molCcbChao and Rossini, 1965see Rossini, 1934; ALS
ΔfH°liquid-76.04 ± 0.17kcal/molCcbSnelson and Skinner, 1961ALS
ΔfH°liquid-76.18kcal/molCcbParks, Mosley, et al., 1950see Parks and Moore, 1939; ALS
Quantity Value Units Method Reference Comment
ΔcH°liquid-479.66 ± 0.05kcal/molCcbChao and Rossini, 1965see Rossini, 1934; Corresponding ΔfHºliquid = -75.75 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
ΔcH°liquid-479.4 ± 0.1kcal/molCcbSnelson and Skinner, 1961Corresponding ΔfHºliquid = -76.02 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
ΔcH°liquid-479.24kcal/molCcbParks, Mosley, et al., 1950see Parks and Moore, 1939; Corresponding ΔfHºliquid = -76.17 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
S°liquid43.160cal/mol*KN/AAndon, Counsell, et al., 1963DH
S°liquid43.00cal/mol*KN/AKelley, 1929DH
S°liquid46.10cal/mol*KN/AParks and Kelley, 1928Extrapolation below 70 K, 43.56 J/mol*K.; DH
S°liquid45.60cal/mol*KN/AParks and Kelley, 1925Extrapolation below 90 K, 53.22 J/mol*K.; DH

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
38.53298.15Roux, Roberts, et al., 1980DH
36.986298.15Brown and Ziegler, 1979T = 185 to 304 K. Results as equation only.; DH
39.58311.6Griigo'ev, Yanin, et al., 1979T = 311 to 453 K. p = 0.98 bar.; DH
36.910298.15Andon, Counsell, et al., 1963T = 10 to 330 K.; DH
38.91298.2Katayama, 1962T = 10 to 60°C.; DH
43.09324.Swietoslawski and Zielenkiewicz, 1958Mean value 21 to 81°C.; DH
36.81298.Ginnings and Corruccini, 1948T = 0 to 200°C.; DH
38.239298.04Zhdanov, 1945T = 7 to 41°C. Value is unsmoothed experimental datum.; DH
41.20303.2Phillip, 1939DH
39.10298.Trew and Watkins, 1933DH
35.791292.84Kelley, 1929T = 16 to 298 K. Value is unsmoothed experimental datum.; DH
43.09298.1Parks, Kelley, et al., 1929Extrapolation below 90 K, 42.68 J/mol*K.; DH
36.09293.1Parks and Kelley, 1928T = 71 to 293 K. Value is unsmoothed experimental datum.; DH
36.40293.1Parks and Kelley, 1925T = 71 to 293 K. Value is unsmoothed experimental datum.; DH
40.61303.Willams and Daniels, 1924T = 303 to 323 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, Gas phase ion energetics data, Ion clustering 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
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
Tboil355.5 ± 0.4KAVGN/AAverage of 102 out of 118 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus185.75KN/AOgimachi, Corcoran, et al., 1961Uncertainty assigned by TRC = 0.5 K; TRC
Tfus185.35KN/AAnonymous, 1958TRC
Quantity Value Units Method Reference Comment
Ttriple184.9 ± 0.6KAVGN/AAverage of 6 values; Individual data points
Quantity Value Units Method Reference Comment
Tc509. ± 2.KAVGN/AAverage of 19 out of 20 values; Individual data points
Quantity Value Units Method Reference Comment
Pc48. ± 5.atmAVGN/AAverage of 10 values; Individual data points
Quantity Value Units Method Reference Comment
Vc0.222l/molN/AGude and Teja, 1995 
Vc0.223l/molN/AAmbrose, Counsell, et al., 1978Uncertainty assigned by TRC = 0.003 l/mol; PVT compatible with values chosen.; TRC
Quantity Value Units Method Reference Comment
ρc4.51 ± 0.02mol/lN/AGude and Teja, 1995 
ρc4.54mol/lN/ATeja, Lee, et al., 1989TRC
ρc4.538mol/lN/AAmbrose and Townsend, 1963TRC
Quantity Value Units Method Reference Comment
ΔvapH°10.7 ± 0.7kcal/molAVGN/AAverage of 11 values; Individual data points

Enthalpy of vaporization

ΔvapH (kcal/mol) Temperature (K) Method Reference Comment
9.524355.4N/AMajer and Svoboda, 1985 
10.3337.N/ASegura, Galindo, et al., 2002Based on data from 322. to 355. K.; AC
9.51355.N/AWormald and Vine, 2000AC
7.10423.N/AWormald and Vine, 2000AC
5.66453.N/AWormald and Vine, 2000AC
3.94483.N/AWormald and Vine, 2000AC
2.51503.N/AWormald and Vine, 2000AC
10.7315.N/AAucejo, Gonzalez-Alfaro, et al., 1995Based on data from 300. to 355. K.; AC
12.0213.AStephenson and Malanowski, 1987Based on data from 195. to 228. K.; AC
10.0355.AStephenson and Malanowski, 1987Based on data from 347. to 368. K.; AC
9.87365.AStephenson and Malanowski, 1987Based on data from 350. to 383. K.; AC
9.37394.AStephenson and Malanowski, 1987Based on data from 379. to 461. K.; AC
8.44468.AStephenson and Malanowski, 1987Based on data from 453. to 508. K.; AC
10.3340.A,EBStephenson and Malanowski, 1987Based on data from 325. to 362. K. See also Ambrose, Counsell, et al., 1970.; AC
10.9288.N/AWilhoit and Zwolinski, 1973Based on data from 273. to 374. K.; AC
10.9303.N/AVan Ness, Soczek, et al., 1967Based on data from 288. to 348. K.; AC
10.2 ± 0.02330.CBerman, Larkam, et al., 1964AC
9.80 ± 0.02346.CBerman, Larkam, et al., 1964AC
9.51 ± 0.02355.CBerman, Larkam, et al., 1964AC
9.30 ± 0.02363.CBerman, Larkam, et al., 1964AC
9.35410.N/AAmbrose and Townsend, 1963, 2Based on data from 395. to 508. K.; AC
10.2344.EBBiddiscombe, Collerson, et al., 1963Based on data from 329. to 363. K.; AC
10.3324.CHales, Cox, et al., 1963AC
9.97339.CHales, Cox, et al., 1963AC
9.51355.CHales, Cox, et al., 1963AC
10.37 ± 0.02324.11VWilliamson and Harrison, 1957ALS
9.82369.N/AFoz Gazulla, Morcilio, et al., 1955Based on data from 354. to 420. 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 380.
A (kcal/mol) 12.76
α -0.708
β 0.6538
Tc (K) 508.3
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
395.1 to 508.244.572241221.423-87.474Ambrose and Townsend, 1963, 3Coefficents calculated by NIST from author's data.
329.92 to 362.414.85531357.427-75.814Biddiscombe, Collerson, et al., 1963, 2Coefficents calculated by NIST from author's data.

Enthalpy of fusion

ΔfusH (kcal/mol) Temperature (K) Reference Comment
1.293185.20Andon, Counsell, et al., 1963DH
1.284184.67Kelley, 1929DH
1.29185.2Domalski and Hearing, 1996AC
1.267184.6Parks and Kelley, 1928DH
1.266184.6Parks and Kelley, 1925DH

Entropy of fusion

ΔfusS (cal/mol*K) Temperature (K) Reference Comment
6.981185.20Andon, Counsell, et al., 1963DH
6.953184.67Kelley, 1929DH
6.864184.6Parks and Kelley, 1928DH
6.86184.6Parks and Kelley, 1925DH

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, Ion clustering 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
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
RCD - Robert C. Dunbar

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

C3H7O- + Hydrogen cation = Isopropyl Alcohol

By formula: C3H7O- + H+ = C3H8O

Quantity Value Units Method Reference Comment
ΔrH°375.1 ± 1.0kcal/molD-EARamond, Davico, et al., 2000gas phase; B
ΔrH°375.4 ± 2.1kcal/molG+TSBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
ΔrH°376.7 ± 1.0kcal/molCIDTDeTuri and Ervin, 1999gas phase; B
ΔrH°375.7 ± 2.0kcal/molCIDCHaas and Harrison, 1993gas phase; Both metastable and 50 eV collision energy.; B
Quantity Value Units Method Reference Comment
ΔrG°368.5 ± 1.1kcal/molH-TSRamond, Davico, et al., 2000gas phase; B
ΔrG°368.8 ± 2.0kcal/molIMREBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
ΔrG°369.1 ± 2.1kcal/molH-TSHaas and Harrison, 1993gas phase; Both metastable and 50 eV collision energy.; B

Chlorine anion + Isopropyl Alcohol = (Chlorine anion • Isopropyl Alcohol)

By formula: Cl- + C3H8O = (Cl- • C3H8O)

Quantity Value Units Method Reference Comment
ΔrH°19.40 ± 0.20kcal/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
ΔrH°18.3 ± 1.0kcal/molTDAsHiraoka and Mizuse, 1987gas phase; B,M
ΔrH°17.6 ± 2.0kcal/molIMRELarson and McMahon, 1984gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°24.7cal/mol*KPHPMSHiraoka and Mizuse, 1987gas phase; M
ΔrS°23.2cal/mol*KN/ALarson and McMahon, 1984gas phase; switching reaction(cl-)t-C4H9OH, Entropy change calculated or estimated; Larson and McMahon, 1984, 2; M
Quantity Value Units Method Reference Comment
ΔrG°11.32kcal/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
ΔrG°10.90kcal/molTDAsHiraoka and Mizuse, 1987gas phase; B
ΔrG°10.7 ± 2.0kcal/molIMRELarson and McMahon, 1984gas phase; B,M

C2H7O+ + Isopropyl Alcohol = (C2H7O+ • Isopropyl Alcohol)

By formula: C2H7O+ + C3H8O = (C2H7O+ • C3H8O)

Bond type: Hydrogen bonds of the type OH-O between organics

Quantity Value Units Method Reference Comment
ΔrH°31.9kcal/molICRBomse and Beauchamp, 1981gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984; M
Quantity Value Units Method Reference Comment
ΔrS°29.6cal/mol*KN/ABomse and Beauchamp, 1981gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984; M
Quantity Value Units Method Reference Comment
ΔrG°23.1kcal/molICRBomse and Beauchamp, 1981gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984; M

C3H9O+ + Isopropyl Alcohol = (C3H9O+ • Isopropyl Alcohol)

By formula: C3H9O+ + C3H8O = (C3H9O+ • C3H8O)

Bond type: Hydrogen bonds of the type OH-O between organics

Quantity Value Units Method Reference Comment
ΔrH°31.9kcal/molICRBomse and Beauchamp, 1981gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984; M
Quantity Value Units Method Reference Comment
ΔrS°29.6cal/mol*KN/ABomse and Beauchamp, 1981gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984; M
Quantity Value Units Method Reference Comment
ΔrG°23.1kcal/molICRBomse and Beauchamp, 1981gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984; M

C4H11O+ + Isopropyl Alcohol = (C4H11O+ • Isopropyl Alcohol)

By formula: C4H11O+ + C3H8O = (C4H11O+ • C3H8O)

Bond type: Hydrogen bonds of the type OH-O between organics

Quantity Value Units Method Reference Comment
ΔrH°30.5kcal/molICRBomse and Beauchamp, 1981gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984; M
Quantity Value Units Method Reference Comment
ΔrS°28.2cal/mol*KN/ABomse and Beauchamp, 1981gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984; M
Quantity Value Units Method Reference Comment
ΔrG°22.1kcal/molICRBomse and Beauchamp, 1981gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984; M

C4H11O+ + Isopropyl Alcohol = (C4H11O+ • Isopropyl Alcohol)

By formula: C4H11O+ + C3H8O = (C4H11O+ • C3H8O)

Bond type: Hydrogen bonds of the type OH-O between organics

Quantity Value Units Method Reference Comment
ΔrH°32.0kcal/molICRBomse and Beauchamp, 1981gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984; M
Quantity Value Units Method Reference Comment
ΔrS°27.5cal/mol*KN/ABomse and Beauchamp, 1981gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984; M
Quantity Value Units Method Reference Comment
ΔrG°23.8kcal/molICRBomse and Beauchamp, 1981gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984; M

CN- + Isopropyl Alcohol = (CN- • Isopropyl Alcohol)

By formula: CN- + C3H8O = (CN- • C3H8O)

Quantity Value Units Method Reference Comment
ΔrH°16.70 ± 0.80kcal/molTDAsLarson, Szulejko, et al., 1988gas phase; B,M
ΔrH°18.1 ± 3.5kcal/molIMRELarson and McMahon, 1987gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°26.cal/mol*KPHPMSLarson, Szulejko, et al., 1988gas phase; M
ΔrS°24.8cal/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
ΔrG°9.00 ± 0.20kcal/molTDAsLarson, Szulejko, et al., 1988gas phase; B
ΔrG°10.7 ± 2.3kcal/molIMRELarson and McMahon, 1987gas phase; B,M

Fluorine anion + Isopropyl Alcohol = (Fluorine anion • Isopropyl Alcohol)

By formula: F- + C3H8O = (F- • C3H8O)

Quantity Value Units Method Reference Comment
ΔrH°33.50 ± 0.70kcal/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
ΔrH°32.3 ± 2.0kcal/molIMRELarson and McMahon, 1983gas phase; B,M
ΔrH°33.2 ± 2.2kcal/molCIDTDeTuri and Ervin, 1999gas phase; B
Quantity Value Units Method Reference Comment
ΔrS°25.6cal/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
ΔrG°25.69kcal/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
ΔrG°24.7 ± 2.0kcal/molIMRELarson and McMahon, 1983gas phase; B,M

C3H9Si+ + Isopropyl Alcohol = (C3H9Si+ • Isopropyl Alcohol)

By formula: C3H9Si+ + C3H8O = (C3H9Si+ • C3H8O)

Quantity Value Units Method Reference Comment
ΔrH°43.9kcal/molPHPMSWojtyniak and Stone, 1986gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
ΔrS°30.8cal/mol*KN/AWojtyniak and Stone, 1986gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated; M

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
29.4468.PHPMSWojtyniak and Stone, 1986gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated; M

(Chlorine anion • 2Isopropyl Alcohol) + Isopropyl Alcohol = (Chlorine anion • 3Isopropyl Alcohol)

By formula: (Cl- • 2C3H8O) + C3H8O = (Cl- • 3C3H8O)

Quantity Value Units Method Reference Comment
ΔrH°14.90 ± 0.50kcal/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
ΔrH°12.5 ± 1.0kcal/molTDAsHiraoka and Mizuse, 1987gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°26.1cal/mol*KPHPMSHiraoka and Mizuse, 1987gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°5.30kcal/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
ΔrG°4.7 ± 1.0kcal/molTDAsHiraoka and Mizuse, 1987gas phase; B

(Chlorine anion • Isopropyl Alcohol) + Isopropyl Alcohol = (Chlorine anion • 2Isopropyl Alcohol)

By formula: (Cl- • C3H8O) + C3H8O = (Cl- • 2C3H8O)

Quantity Value Units Method Reference Comment
ΔrH°16.70 ± 0.30kcal/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
ΔrH°15.6 ± 1.0kcal/molTDAsHiraoka and Mizuse, 1987gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°25.0cal/mol*KPHPMSHiraoka and Mizuse, 1987gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°7.67kcal/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
ΔrG°8.1 ± 1.0kcal/molTDAsHiraoka and Mizuse, 1987gas phase; B

(Chlorine anion • 7Isopropyl Alcohol) + Isopropyl Alcohol = (Chlorine anion • 8Isopropyl Alcohol)

By formula: (Cl- • 7C3H8O) + C3H8O = (Cl- • 8C3H8O)

Quantity Value Units Method Reference Comment
ΔrH°10.9 ± 1.0kcal/molTDAsHiraoka and Mizuse, 1987gas phase; Estimated entropy; single temperature measurement; B,M
Quantity Value Units Method Reference Comment
ΔrS°31.cal/mol*KN/AHiraoka and Mizuse, 1987gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
ΔrG°1.6 ± 1.0kcal/molTDAsHiraoka and Mizuse, 1987gas phase; Estimated entropy; single temperature measurement; B

Iodide + Isopropyl Alcohol = (Iodide • Isopropyl Alcohol)

By formula: I- + C3H8O = (I- • C3H8O)

Quantity Value Units Method Reference Comment
ΔrH°13.10 ± 0.20kcal/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
ΔrH°12.2 ± 1.0kcal/molTDAsCaldwell and Kebarle, 1984gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°19.1cal/mol*KPHPMSCaldwell and Kebarle, 1984gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°6.33kcal/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
ΔrG°6.5 ± 1.0kcal/molTDAsCaldwell and Kebarle, 1984gas phase; B

Hydrogen + Acetone = Isopropyl Alcohol

By formula: H2 + C3H6O = C3H8O

Quantity Value Units Method Reference Comment
ΔrH°-16.43 ± 0.10kcal/molCmWiberg, Crocker, et al., 1991liquid phase; ALS
ΔrH°-13.20kcal/molEqkBuckley and Herington, 1965gas phase; ALS
ΔrH°-13.24 ± 0.10kcal/molChydDolliver, Gresham, et al., 1938gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -13.4 ± 0.1 kcal/mol; At 355 °K; ALS

Bromine anion + Isopropyl Alcohol = C3H8BrO-

By formula: Br- + C3H8O = C3H8BrO-

Quantity Value Units Method Reference Comment
ΔrH°14.40 ± 0.20kcal/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
Quantity Value Units Method Reference Comment
ΔrG°8.35kcal/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
ΔrG°9.2 ± 2.0kcal/molIMRETanabe, Morgon, et al., 1996gas phase; Anchored to H2O..Br- of Hiraoka, Mizure, et al., 19882; B

Sodium ion (1+) + Isopropyl Alcohol = (Sodium ion (1+) • Isopropyl Alcohol)

By formula: Na+ + C3H8O = (Na+ • C3H8O)

Quantity Value Units Method Reference Comment
ΔrH°27.0 ± 1.0kcal/molCIDTArmentrout and Rodgers, 2000RCD
ΔrH°27.1 ± 1.1kcal/molCIDTRodgers and Armentrout, 1999RCD

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
20.4298.IMREMcMahon and Ohanessian, 2000Anchor alanine=39.89; RCD
0.00.CIDTRodgers and Armentrout, 1999RCD

(Chlorine anion • 3Isopropyl Alcohol) + Isopropyl Alcohol = (Chlorine anion • 4Isopropyl Alcohol)

By formula: (Cl- • 3C3H8O) + C3H8O = (Cl- • 4C3H8O)

Quantity Value Units Method Reference Comment
ΔrH°11.9 ± 1.0kcal/molTDAsHiraoka and Mizuse, 1987gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°28.7cal/mol*KPHPMSHiraoka and Mizuse, 1987gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°3.3 ± 1.0kcal/molTDAsHiraoka and Mizuse, 1987gas phase; B

(Chlorine anion • 4Isopropyl Alcohol) + Isopropyl Alcohol = (Chlorine anion • 5Isopropyl Alcohol)

By formula: (Cl- • 4C3H8O) + C3H8O = (Cl- • 5C3H8O)

Quantity Value Units Method Reference Comment
ΔrH°11.6 ± 1.0kcal/molTDAsHiraoka and Mizuse, 1987gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°30.5cal/mol*KPHPMSHiraoka and Mizuse, 1987gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°2.4 ± 1.0kcal/molTDAsHiraoka and Mizuse, 1987gas phase; B

(Chlorine anion • 5Isopropyl Alcohol) + Isopropyl Alcohol = (Chlorine anion • 6Isopropyl Alcohol)

By formula: (Cl- • 5C3H8O) + C3H8O = (Cl- • 6C3H8O)

Quantity Value Units Method Reference Comment
ΔrH°11.3 ± 1.0kcal/molTDAsHiraoka and Mizuse, 1987gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°31.1cal/mol*KPHPMSHiraoka and Mizuse, 1987gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°2.0 ± 1.0kcal/molTDAsHiraoka and Mizuse, 1987gas phase; B

(Chlorine anion • 6Isopropyl Alcohol) + Isopropyl Alcohol = (Chlorine anion • 7Isopropyl Alcohol)

By formula: (Cl- • 6C3H8O) + C3H8O = (Cl- • 7C3H8O)

Quantity Value Units Method Reference Comment
ΔrH°11.1 ± 1.0kcal/molTDAsHiraoka and Mizuse, 1987gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°31.3cal/mol*KPHPMSHiraoka and Mizuse, 1987gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°1.7 ± 1.0kcal/molTDAsHiraoka and Mizuse, 1987gas phase; B

MeS anion + Isopropyl Alcohol = (MeS anion • Isopropyl Alcohol)

By formula: CH3S- + C3H8O = (CH3S- • C3H8O)

Quantity Value Units Method Reference Comment
ΔrH°17.10 ± 0.20kcal/molTDAsSieck and Meot-ner, 1989gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°23.1cal/mol*KPHPMSSieck and Meot-ner, 1989gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°10.20 ± 0.80kcal/molTDAsSieck and Meot-ner, 1989gas phase; B

Fluorine anion + 2Isopropyl Alcohol = C6H16FO2-

By formula: F- + 2C3H8O = C6H16FO2-

Quantity Value Units Method Reference Comment
ΔrH°20.80 ± 0.20kcal/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
Quantity Value Units Method Reference Comment
ΔrG°13.26kcal/molTDAsBogdanov, Peschke, et al., 1999gas phase; B

thiophenoxide anion + Isopropyl Alcohol = C9H13OS-

By formula: C6H5S- + C3H8O = C9H13OS-

Quantity Value Units Method Reference Comment
ΔrH°15.00 ± 0.10kcal/molTDAsSieck and Meot-ner, 1989gas phase; B
Quantity Value Units Method Reference Comment
ΔrG°7.30 ± 0.40kcal/molTDAsSieck and Meot-ner, 1989gas phase; B

Fluorine anion + 3Isopropyl Alcohol = C9H24FO3-

By formula: F- + 3C3H8O = C9H24FO3-

Quantity Value Units Method Reference Comment
ΔrH°17.60 ± 0.20kcal/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
Quantity Value Units Method Reference Comment
ΔrG°8.36kcal/molTDAsBogdanov, Peschke, et al., 1999gas phase; B

Iodide + 2Isopropyl Alcohol = C6H16IO2-

By formula: I- + 2C3H8O = C6H16IO2-

Quantity Value Units Method Reference Comment
ΔrH°11.00 ± 0.30kcal/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
Quantity Value Units Method Reference Comment
ΔrG°4.65kcal/molTDAsBogdanov, Peschke, et al., 1999gas phase; B

Bromine anion + 2Isopropyl Alcohol = C6H16BrO2-

By formula: Br- + 2C3H8O = C6H16BrO2-

Quantity Value Units Method Reference Comment
ΔrH°12.30 ± 0.20kcal/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
Quantity Value Units Method Reference Comment
ΔrG°5.44kcal/molTDAsBogdanov, Peschke, et al., 1999gas phase; B

Iodide + 3Isopropyl Alcohol = C9H24IO3-

By formula: I- + 3C3H8O = C9H24IO3-

Quantity Value Units Method Reference Comment
ΔrH°9.50 ± 0.70kcal/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
Quantity Value Units Method Reference Comment
ΔrG°3.54kcal/molTDAsBogdanov, Peschke, et al., 1999gas phase; B

1-Propene, 2-methyl- + Isopropyl Alcohol = Propane, 2-methyl-2-(1-methylethoxy)-

By formula: C4H8 + C3H8O = C7H16O

Quantity Value Units Method Reference Comment
ΔrH°-5.47 ± 0.31kcal/molEqkCalderon, Tejero, et al., 1997liquid phase; ALS
ΔrH°-5.19 ± 0.38kcal/molCmSola, Pericas, et al., 1997liquid phase; ALS

Isopropyl Alcohol = Hydrogen + Acetone

By formula: C3H8O = H2 + C3H6O

Quantity Value Units Method Reference Comment
ΔrH°13.20kcal/molEqkBuckley and Herington, 1965gas phase; ALS
ΔrH°13.514kcal/molEqkKolb and Burwell, 1945gas phase; ALS

Fluorine anion + Isopropyl Alcohol = C3H7D8FO-

By formula: F- + C3H8O = C3H7D8FO-

Quantity Value Units Method Reference Comment
ΔrG°24.3 ± 2.0kcal/molIMREWilkinson, Szulejko, et al., 1992gas phase; Reported relative to ROH..F-, 0.5 kcal/mol weaker.; B

Magnesium ion (1+) + Isopropyl Alcohol = (Magnesium ion (1+) • Isopropyl Alcohol)

By formula: Mg+ + C3H8O = (Mg+ • C3H8O)

Quantity Value Units Method Reference Comment
ΔrH°65. ± 5.kcal/molICROperti, Tews, et al., 1988gas phase; switching reaction,Thermochemical ladder(Mg+)CH3OH; M

Isopropyl acetate + Water = Acetic acid + Isopropyl Alcohol

By formula: C5H10O2 + H2O = C2H4O2 + C3H8O

Quantity Value Units Method Reference Comment
ΔrH°0.54 ± 0.05kcal/molCmWadso, 1958liquid phase; Heat of Hydrolysis; ALS

Isopropyl Alcohol + Chloral = 2,2,2-trichloro-1-isopropoxyethanol

By formula: C3H8O + C2HCl3O = 2,2,2-trichloro-1-isopropoxyethanol

Quantity Value Units Method Reference Comment
ΔrH°-9.95kcal/molEqkJensen and Pedersen, 1971liquid phase; solvent: Heptane; ALS

Cyclohexanol + Acetone = Cyclohexanone + Isopropyl Alcohol

By formula: C6H12O + C3H6O = C6H10O + C3H8O

Quantity Value Units Method Reference Comment
ΔrH°2.4 ± 0.45kcal/molEqkFedoseenko, Yursha, et al., 1983gas phase; At 503 K; ALS

Isopropyl Alcohol + Ethene, 1,1-dichloro-2,2-difluoro- = C5H8Cl2F2O

By formula: C3H8O + C2Cl2F2 = C5H8Cl2F2O

Quantity Value Units Method Reference Comment
ΔrH°-43.7 ± 0.3kcal/molEqkKennedy, Lacher, et al., 1969gas phase; ALS

Cyclohexanone + Isopropyl Alcohol = Cyclohexanol + Acetone

By formula: C6H10O + C3H8O = C6H12O + C3H6O

Quantity Value Units Method Reference Comment
ΔrH°-2.4 ± 0.45kcal/molEqkKabo, Yursha, et al., 1988gas phase; ALS

Isopropyl Alcohol + Nitric acid = Nitric acid, 1-methylethyl ester + Water

By formula: C3H8O + HNO3 = C3H7NO3 + H2O

Quantity Value Units Method Reference Comment
ΔrH°-5.59kcal/molEqkRubtsov, 1986liquid phase; ALS

Ketene + Isopropyl Alcohol = Isopropyl acetate

By formula: C2H2O + C3H8O = C5H10O2

Quantity Value Units Method Reference Comment
ΔrH°-35.91kcal/molCmRice and Greenberg, 1934liquid phase; ALS

Lithium ion (1+) + Isopropyl Alcohol = (Lithium ion (1+) • Isopropyl Alcohol)

By formula: Li+ + C3H8O = (Li+ • C3H8O)

Quantity Value Units Method Reference Comment
ΔrH°41.3 ± 1.9kcal/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, Ion clustering 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) = k°H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 K)))
k°H = Henry's law constant for solubility in water at 298.15 K (mol/(kg*bar))
d(ln(kH))/d(1/T) = Temperature dependence constant (K)

k°H (mol/(kg*bar)) d(ln(kH))/d(1/T) (K) Method Reference Comment
88. QN/A missing citation give several references for the Henry's law constants but don't assign them to specific species.
130.7500.MN/A 
170. RN/A 
120. 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, Ion clustering 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
MM - Michael M. Meot-Ner (Mautner)
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

View reactions leading to C3H8O+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
IE (evaluated)10.17 ± 0.02eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)189.5kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity182.3kcal/molN/AHunter and Lias, 1998HL

Proton affinity at 298K

Proton affinity (kcal/mol) Reference Comment
190. ± 1.Cao and Holmes, 2001MM

Ionization energy determinations

IE (eV) Method Reference Comment
10.15 ± 0.07EIBowen and Maccoll, 1984LBLHLM
10.10 ± 0.02PIPotapov and Sorokin, 1972LLK
10.29 ± 0.02PECocksey, Eland, et al., 1971LLK
10.18PEDewar and Worley, 1969RDSH
10.12 ± 0.03PIRefaey and Chupka, 1968RDSH
10.15 ± 0.05PIWatanabe, 1957RDSH
10.44PEBenoit and Harrison, 1977Vertical value; LLK
10.49 ± 0.03PEPeel and Willett, 1975Vertical value; LLK
10.42PERobin and Kuebler, 1973Vertical value; LLK
10.36PEKatsumata, Iwai, et al., 1973Vertical value; LLK
10.42PEBaker, Betteridge, et al., 1971Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CH3+30.2 ± 0.2?EIOlmsted, Street, et al., 1964RDSH
CH3O+12.5?EIFriedman, Long, et al., 1957RDSH
C2H3+14.6?EIFriedman, Long, et al., 1957RDSH
C2H4O+10.27 ± 0.09CH4EIBowen and Maccoll, 1984LBLHLM
C2H4O+10.26CH4EIHolmes, Burgers, et al., 1982LBLHLM
C2H4O+10.23 ± 0.02CH4PIPotapov and Sorokin, 1972LLK
C2H4O+10.27 ± 0.03CH4PIRefaey and Chupka, 1968RDSH
C2H5O+10.20 ± 0.08CH3EIBowen and Maccoll, 1984LBLHLM
C2H5O+10.26CH3EILossing, 1977LLK
C2H5O+10.40 ± 0.03CH3PIPotapov and Sorokin, 1972LLK
C2H5O+10.70CH3EIHaney and Franklin, 1969RDSH
C2H5O+10.40CH3PIRefaey and Chupka, 1968RDSH
C3H6+~12.0 ± 0.9H2OEIBowen and Maccoll, 1984LBLHLM
C3H6+~12.0H2OPIRefaey and Chupka, 1968RDSH
C3H7+11.6OHPIRefaey and Chupka, 1968RDSH
C3H7O+≤10.48 ± 0.08HEIBowen and Maccoll, 1984LBLHLM
C3H7O+≤10.48HEILossing, 1977LLK
C3H7O+10.3 ± 0.5HPIPotapov and Sorokin, 1972LLK
C3H7O+10.6HPIRefaey and Chupka, 1968RDSH
C3H7O+11.85HEILambdin, Tuffly, et al., 1959RDSH

De-protonation reactions

C3H7O- + Hydrogen cation = Isopropyl Alcohol

By formula: C3H7O- + H+ = C3H8O

Quantity Value Units Method Reference Comment
ΔrH°375.1 ± 1.0kcal/molD-EARamond, Davico, et al., 2000gas phase; B
ΔrH°375.4 ± 2.1kcal/molG+TSBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
ΔrH°376.7 ± 1.0kcal/molCIDTDeTuri and Ervin, 1999gas phase; B
ΔrH°375.7 ± 2.0kcal/molCIDCHaas and Harrison, 1993gas phase; Both metastable and 50 eV collision energy.; B
Quantity Value Units Method Reference Comment
ΔrG°368.5 ± 1.1kcal/molH-TSRamond, Davico, et al., 2000gas phase; B
ΔrG°368.8 ± 2.0kcal/molIMREBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
ΔrG°369.1 ± 2.1kcal/molH-TSHaas and Harrison, 1993gas 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, 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

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

Bromine anion + Isopropyl Alcohol = C3H8BrO-

By formula: Br- + C3H8O = C3H8BrO-

Quantity Value Units Method Reference Comment
ΔrH°14.40 ± 0.20kcal/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
Quantity Value Units Method Reference Comment
ΔrG°8.35kcal/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
ΔrG°9.2 ± 2.0kcal/molIMRETanabe, Morgon, et al., 1996gas phase; Anchored to H2O..Br- of Hiraoka, Mizure, et al., 19882; B

Bromine anion + 2Isopropyl Alcohol = C6H16BrO2-

By formula: Br- + 2C3H8O = C6H16BrO2-

Quantity Value Units Method Reference Comment
ΔrH°12.30 ± 0.20kcal/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
Quantity Value Units Method Reference Comment
ΔrG°5.44kcal/molTDAsBogdanov, Peschke, et al., 1999gas phase; B

MeS anion + Isopropyl Alcohol = (MeS anion • Isopropyl Alcohol)

By formula: CH3S- + C3H8O = (CH3S- • C3H8O)

Quantity Value Units Method Reference Comment
ΔrH°17.10 ± 0.20kcal/molTDAsSieck and Meot-ner, 1989gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°23.1cal/mol*KPHPMSSieck and Meot-ner, 1989gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°10.20 ± 0.80kcal/molTDAsSieck and Meot-ner, 1989gas phase; B

CN- + Isopropyl Alcohol = (CN- • Isopropyl Alcohol)

By formula: CN- + C3H8O = (CN- • C3H8O)

Quantity Value Units Method Reference Comment
ΔrH°16.70 ± 0.80kcal/molTDAsLarson, Szulejko, et al., 1988gas phase; B,M
ΔrH°18.1 ± 3.5kcal/molIMRELarson and McMahon, 1987gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°26.cal/mol*KPHPMSLarson, Szulejko, et al., 1988gas phase; M
ΔrS°24.8cal/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
ΔrG°9.00 ± 0.20kcal/molTDAsLarson, Szulejko, et al., 1988gas phase; B
ΔrG°10.7 ± 2.3kcal/molIMRELarson and McMahon, 1987gas phase; B,M

C2H7O+ + Isopropyl Alcohol = (C2H7O+ • Isopropyl Alcohol)

By formula: C2H7O+ + C3H8O = (C2H7O+ • C3H8O)

Bond type: Hydrogen bonds of the type OH-O between organics

Quantity Value Units Method Reference Comment
ΔrH°31.9kcal/molICRBomse and Beauchamp, 1981gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984; M
Quantity Value Units Method Reference Comment
ΔrS°29.6cal/mol*KN/ABomse and Beauchamp, 1981gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984; M
Quantity Value Units Method Reference Comment
ΔrG°23.1kcal/molICRBomse and Beauchamp, 1981gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984; M

C3H9O+ + Isopropyl Alcohol = (C3H9O+ • Isopropyl Alcohol)

By formula: C3H9O+ + C3H8O = (C3H9O+ • C3H8O)

Bond type: Hydrogen bonds of the type OH-O between organics

Quantity Value Units Method Reference Comment
ΔrH°31.9kcal/molICRBomse and Beauchamp, 1981gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984; M
Quantity Value Units Method Reference Comment
ΔrS°29.6cal/mol*KN/ABomse and Beauchamp, 1981gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984; M
Quantity Value Units Method Reference Comment
ΔrG°23.1kcal/molICRBomse and Beauchamp, 1981gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984; M

C3H9Si+ + Isopropyl Alcohol = (C3H9Si+ • Isopropyl Alcohol)

By formula: C3H9Si+ + C3H8O = (C3H9Si+ • C3H8O)

Quantity Value Units Method Reference Comment
ΔrH°43.9kcal/molPHPMSWojtyniak and Stone, 1986gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
ΔrS°30.8cal/mol*KN/AWojtyniak and Stone, 1986gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated; M

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
29.4468.PHPMSWojtyniak and Stone, 1986gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated; M

C4H11O+ + Isopropyl Alcohol = (C4H11O+ • Isopropyl Alcohol)

By formula: C4H11O+ + C3H8O = (C4H11O+ • C3H8O)

Bond type: Hydrogen bonds of the type OH-O between organics

Quantity Value Units Method Reference Comment
ΔrH°30.5kcal/molICRBomse and Beauchamp, 1981gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984; M
Quantity Value Units Method Reference Comment
ΔrS°28.2cal/mol*KN/ABomse and Beauchamp, 1981gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984; M
Quantity Value Units Method Reference Comment
ΔrG°22.1kcal/molICRBomse and Beauchamp, 1981gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984; M

C4H11O+ + Isopropyl Alcohol = (C4H11O+ • Isopropyl Alcohol)

By formula: C4H11O+ + C3H8O = (C4H11O+ • C3H8O)

Bond type: Hydrogen bonds of the type OH-O between organics

Quantity Value Units Method Reference Comment
ΔrH°32.0kcal/molICRBomse and Beauchamp, 1981gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984; M
Quantity Value Units Method Reference Comment
ΔrS°27.5cal/mol*KN/ABomse and Beauchamp, 1981gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984; M
Quantity Value Units Method Reference Comment
ΔrG°23.8kcal/molICRBomse and Beauchamp, 1981gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984; M

thiophenoxide anion + Isopropyl Alcohol = C9H13OS-

By formula: C6H5S- + C3H8O = C9H13OS-

Quantity Value Units Method Reference Comment
ΔrH°15.00 ± 0.10kcal/molTDAsSieck and Meot-ner, 1989gas phase; B
Quantity Value Units Method Reference Comment
ΔrG°7.30 ± 0.40kcal/molTDAsSieck and Meot-ner, 1989gas phase; B

Chlorine anion + Isopropyl Alcohol = (Chlorine anion • Isopropyl Alcohol)

By formula: Cl- + C3H8O = (Cl- • C3H8O)

Quantity Value Units Method Reference Comment
ΔrH°19.40 ± 0.20kcal/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
ΔrH°18.3 ± 1.0kcal/molTDAsHiraoka and Mizuse, 1987gas phase; B,M
ΔrH°17.6 ± 2.0kcal/molIMRELarson and McMahon, 1984gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°24.7cal/mol*KPHPMSHiraoka and Mizuse, 1987gas phase; M
ΔrS°23.2cal/mol*KN/ALarson and McMahon, 1984gas phase; switching reaction(cl-)t-C4H9OH, Entropy change calculated or estimated; Larson and McMahon, 1984, 2; M
Quantity Value Units Method Reference Comment
ΔrG°11.32kcal/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
ΔrG°10.90kcal/molTDAsHiraoka and Mizuse, 1987gas phase; B
ΔrG°10.7 ± 2.0kcal/molIMRELarson and McMahon, 1984gas phase; B,M

(Chlorine anion • Isopropyl Alcohol) + Isopropyl Alcohol = (Chlorine anion • 2Isopropyl Alcohol)

By formula: (Cl- • C3H8O) + C3H8O = (Cl- • 2C3H8O)

Quantity Value Units Method Reference Comment
ΔrH°16.70 ± 0.30kcal/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
ΔrH°15.6 ± 1.0kcal/molTDAsHiraoka and Mizuse, 1987gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°25.0cal/mol*KPHPMSHiraoka and Mizuse, 1987gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°7.67kcal/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
ΔrG°8.1 ± 1.0kcal/molTDAsHiraoka and Mizuse, 1987gas phase; B

(Chlorine anion • 2Isopropyl Alcohol) + Isopropyl Alcohol = (Chlorine anion • 3Isopropyl Alcohol)

By formula: (Cl- • 2C3H8O) + C3H8O = (Cl- • 3C3H8O)

Quantity Value Units Method Reference Comment
ΔrH°14.90 ± 0.50kcal/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
ΔrH°12.5 ± 1.0kcal/molTDAsHiraoka and Mizuse, 1987gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°26.1cal/mol*KPHPMSHiraoka and Mizuse, 1987gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°5.30kcal/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
ΔrG°4.7 ± 1.0kcal/molTDAsHiraoka and Mizuse, 1987gas phase; B

(Chlorine anion • 3Isopropyl Alcohol) + Isopropyl Alcohol = (Chlorine anion • 4Isopropyl Alcohol)

By formula: (Cl- • 3C3H8O) + C3H8O = (Cl- • 4C3H8O)

Quantity Value Units Method Reference Comment
ΔrH°11.9 ± 1.0kcal/molTDAsHiraoka and Mizuse, 1987gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°28.7cal/mol*KPHPMSHiraoka and Mizuse, 1987gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°3.3 ± 1.0kcal/molTDAsHiraoka and Mizuse, 1987gas phase; B

(Chlorine anion • 4Isopropyl Alcohol) + Isopropyl Alcohol = (Chlorine anion • 5Isopropyl Alcohol)

By formula: (Cl- • 4C3H8O) + C3H8O = (Cl- • 5C3H8O)

Quantity Value Units Method Reference Comment
ΔrH°11.6 ± 1.0kcal/molTDAsHiraoka and Mizuse, 1987gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°30.5cal/mol*KPHPMSHiraoka and Mizuse, 1987gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°2.4 ± 1.0kcal/molTDAsHiraoka and Mizuse, 1987gas phase; B

(Chlorine anion • 5Isopropyl Alcohol) + Isopropyl Alcohol = (Chlorine anion • 6Isopropyl Alcohol)

By formula: (Cl- • 5C3H8O) + C3H8O = (Cl- • 6C3H8O)

Quantity Value Units Method Reference Comment
ΔrH°11.3 ± 1.0kcal/molTDAsHiraoka and Mizuse, 1987gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°31.1cal/mol*KPHPMSHiraoka and Mizuse, 1987gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°2.0 ± 1.0kcal/molTDAsHiraoka and Mizuse, 1987gas phase; B

(Chlorine anion • 6Isopropyl Alcohol) + Isopropyl Alcohol = (Chlorine anion • 7Isopropyl Alcohol)

By formula: (Cl- • 6C3H8O) + C3H8O = (Cl- • 7C3H8O)

Quantity Value Units Method Reference Comment
ΔrH°11.1 ± 1.0kcal/molTDAsHiraoka and Mizuse, 1987gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°31.3cal/mol*KPHPMSHiraoka and Mizuse, 1987gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°1.7 ± 1.0kcal/molTDAsHiraoka and Mizuse, 1987gas phase; B

(Chlorine anion • 7Isopropyl Alcohol) + Isopropyl Alcohol = (Chlorine anion • 8Isopropyl Alcohol)

By formula: (Cl- • 7C3H8O) + C3H8O = (Cl- • 8C3H8O)

Quantity Value Units Method Reference Comment
ΔrH°10.9 ± 1.0kcal/molTDAsHiraoka and Mizuse, 1987gas phase; Estimated entropy; single temperature measurement; B,M
Quantity Value Units Method Reference Comment
ΔrS°31.cal/mol*KN/AHiraoka and Mizuse, 1987gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
ΔrG°1.6 ± 1.0kcal/molTDAsHiraoka and Mizuse, 1987gas phase; Estimated entropy; single temperature measurement; B

Fluorine anion + Isopropyl Alcohol = C3H7D8FO-

By formula: F- + C3H8O = C3H7D8FO-

Quantity Value Units Method Reference Comment
ΔrG°24.3 ± 2.0kcal/molIMREWilkinson, Szulejko, et al., 1992gas phase; Reported relative to ROH..F-, 0.5 kcal/mol weaker.; B

Fluorine anion + Isopropyl Alcohol = (Fluorine anion • Isopropyl Alcohol)

By formula: F- + C3H8O = (F- • C3H8O)

Quantity Value Units Method Reference Comment
ΔrH°33.50 ± 0.70kcal/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
ΔrH°32.3 ± 2.0kcal/molIMRELarson and McMahon, 1983gas phase; B,M
ΔrH°33.2 ± 2.2kcal/molCIDTDeTuri and Ervin, 1999gas phase; B
Quantity Value Units Method Reference Comment
ΔrS°25.6cal/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
ΔrG°25.69kcal/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
ΔrG°24.7 ± 2.0kcal/molIMRELarson and McMahon, 1983gas phase; B,M

Fluorine anion + 2Isopropyl Alcohol = C6H16FO2-

By formula: F- + 2C3H8O = C6H16FO2-

Quantity Value Units Method Reference Comment
ΔrH°20.80 ± 0.20kcal/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
Quantity Value Units Method Reference Comment
ΔrG°13.26kcal/molTDAsBogdanov, Peschke, et al., 1999gas phase; B

Fluorine anion + 3Isopropyl Alcohol = C9H24FO3-

By formula: F- + 3C3H8O = C9H24FO3-

Quantity Value Units Method Reference Comment
ΔrH°17.60 ± 0.20kcal/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
Quantity Value Units Method Reference Comment
ΔrG°8.36kcal/molTDAsBogdanov, Peschke, et al., 1999gas phase; B

Iodide + Isopropyl Alcohol = (Iodide • Isopropyl Alcohol)

By formula: I- + C3H8O = (I- • C3H8O)

Quantity Value Units Method Reference Comment
ΔrH°13.10 ± 0.20kcal/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
ΔrH°12.2 ± 1.0kcal/molTDAsCaldwell and Kebarle, 1984gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°19.1cal/mol*KPHPMSCaldwell and Kebarle, 1984gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°6.33kcal/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
ΔrG°6.5 ± 1.0kcal/molTDAsCaldwell and Kebarle, 1984gas phase; B

Iodide + 2Isopropyl Alcohol = C6H16IO2-

By formula: I- + 2C3H8O = C6H16IO2-

Quantity Value Units Method Reference Comment
ΔrH°11.00 ± 0.30kcal/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
Quantity Value Units Method Reference Comment
ΔrG°4.65kcal/molTDAsBogdanov, Peschke, et al., 1999gas phase; B

Iodide + 3Isopropyl Alcohol = C9H24IO3-

By formula: I- + 3C3H8O = C9H24IO3-

Quantity Value Units Method Reference Comment
ΔrH°9.50 ± 0.70kcal/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
Quantity Value Units Method Reference Comment
ΔrG°3.54kcal/molTDAsBogdanov, Peschke, et al., 1999gas phase; B

Lithium ion (1+) + Isopropyl Alcohol = (Lithium ion (1+) • Isopropyl Alcohol)

By formula: Li+ + C3H8O = (Li+ • C3H8O)

Quantity Value Units Method Reference Comment
ΔrH°41.3 ± 1.9kcal/molCIDTRodgers and Armentrout, 2000RCD

Magnesium ion (1+) + Isopropyl Alcohol = (Magnesium ion (1+) • Isopropyl Alcohol)

By formula: Mg+ + C3H8O = (Mg+ • C3H8O)

Quantity Value Units Method Reference Comment
ΔrH°65. ± 5.kcal/molICROperti, Tews, et al., 1988gas phase; switching reaction,Thermochemical ladder(Mg+)CH3OH; M

Sodium ion (1+) + Isopropyl Alcohol = (Sodium ion (1+) • Isopropyl Alcohol)

By formula: Na+ + C3H8O = (Na+ • C3H8O)

Quantity Value Units Method Reference Comment
ΔrH°27.0 ± 1.0kcal/molCIDTArmentrout and Rodgers, 2000RCD
ΔrH°27.1 ± 1.1kcal/molCIDTRodgers and Armentrout, 1999RCD

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
20.4298.IMREMcMahon and Ohanessian, 2000Anchor alanine=39.89; RCD
0.00.CIDTRodgers and Armentrout, 1999RCD

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, Ion clustering data, Mass spectrum (electron ionization), References, Notes

Data compiled by: Coblentz Society, Inc.

Data compiled by: Tanya L. Myers, Russell G. Tonkyn, Ashley M. Oeck, Tyler O. Danby, John S. Loring, Matthew S. Taubman, Stephen W. Sharpe, Jerome C. Birnbaum, and Timothy J. Johnson

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

Data compiled by: Pamela M. Chu, Franklin R. Guenther, George C. Rhoderick, and Walter J. Lafferty

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, Ion clustering 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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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, Ion clustering 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.

Buckley and Herington, 1965
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Green J.H.S., Thermodynamic properties of organic oxygen compounds. Part 12. Vibrational assignment and calculated thermodynamic properties 0-1000 K of isopropyl alcohol, Trans. Faraday Soc., 1963, 59, 1559-1563. [all data]

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Notes

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