Isopropyl Alcohol

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Gas phase thermochemistry data

Go To: Top, 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, 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-272.8kJ/molEqkBuckley and Herington, 1965ALS
Δfgas-271.1kJ/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
Δfgas-272.3 ± 0.92kJ/molCcbSnelson and Skinner, 1961ALS
Δfgas-272.8kJ/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 (J/mol*K) Temperature (K) Reference Comment
35.3250.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
46.04100.
57.98150.
68.28200.
83.72273.15
89.32 ± 0.15298.15
89.74300.
112.15400.
131.96500.
148.30600.
161.75700.
173.04800.
182.67900.
190.971000.
198.161100.
204.411200.
209.851300.
214.601400.
218.751500.
227.01750.
233.12000.
237.62250.
241.02500.
243.72750.
245.73000.

Constant pressure heat capacity of gas

Cp,gas (J/mol*K) Temperature (K) Reference Comment
103.06358.72Stromsoe 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
105.7 ± 1.6365.75
105.77371.15
106.29373.15
108.1 ± 1.6378.85
109.2 ± 1.6384.95
110.08391.15
110.8 ± 1.6393.65
111.65398.15
113.0 ± 1.6405.35
114.35411.15
117.02423.15
118.70431.15
122.10448.15
122.80451.15
121.7 ± 1.6453.15
124.2 ± 1.6466.75
127.01473.15
126.7 ± 1.6480.55
130.3 ± 1.6499.75
132.9 ± 1.6513.95
137.5 ± 1.6539.05
142.6 ± 1.6567.05
148.1 ± 1.6597.25

Condensed phase thermochemistry data

Go To: Top, Gas 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, 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-317.0 ± 0.3kJ/molCcbChao and Rossini, 1965see Rossini, 1934; ALS
Δfliquid-318.2 ± 0.71kJ/molCcbSnelson and Skinner, 1961ALS
Δfliquid-318.7kJ/molCcbParks, Mosley, et al., 1950see Parks and Moore, 1939; ALS
Quantity Value Units Method Reference Comment
Δcliquid-2006.9 ± 0.2kJ/molCcbChao and Rossini, 1965see Rossini, 1934; Corresponding Δfliquid = -316.9 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Δcliquid-2005.8 ± 0.4kJ/molCcbSnelson and Skinner, 1961Corresponding Δfliquid = -318.1 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Δcliquid-2005.1kJ/molCcbParks, Mosley, et al., 1950see Parks and Moore, 1939; Corresponding Δfliquid = -318.7 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
liquid180.58J/mol*KN/AAndon, Counsell, et al., 1963DH
liquid179.9J/mol*KN/AKelley, 1929DH
liquid192.9J/mol*KN/AParks and Kelley, 1928Extrapolation below 70 K, 43.56 J/mol*K.; DH
liquid190.8J/mol*KN/AParks and Kelley, 1925Extrapolation below 90 K, 53.22 J/mol*K.; DH

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference Comment
161.2298.15Roux, Roberts, et al., 1980DH
154.75298.15Brown and Ziegler, 1979T = 185 to 304 K. Results as equation only.; DH
165.6311.6Griigo'ev, Yanin, et al., 1979T = 311 to 453 K. p = 0.98 bar.; DH
154.43298.15Andon, Counsell, et al., 1963T = 10 to 330 K.; DH
162.8298.2Katayama, 1962T = 10 to 60°C.; DH
180.3324.Swietoslawski and Zielenkiewicz, 1958Mean value 21 to 81°C.; DH
154.0298.Ginnings and Corruccini, 1948T = 0 to 200°C.; DH
159.99298.04Zhdanov, 1945T = 7 to 41°C. Value is unsmoothed experimental datum.; DH
172.4303.2Phillip, 1939DH
163.6298.Trew and Watkins, 1933DH
149.75292.84Kelley, 1929T = 16 to 298 K. Value is unsmoothed experimental datum.; DH
180.3298.1Parks, Kelley, et al., 1929Extrapolation below 90 K, 42.68 J/mol*K.; DH
151.0293.1Parks and Kelley, 1928T = 71 to 293 K. Value is unsmoothed experimental datum.; DH
152.3293.1Parks and Kelley, 1925T = 71 to 293 K. Value is unsmoothed experimental datum.; DH
169.9303.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, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, 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
Pc49. ± 5.barAVGN/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
Δvap45. ± 3.kJ/molAVGN/AAverage of 11 values; Individual data points

Enthalpy of vaporization

ΔvapH (kJ/mol) Temperature (K) Method Reference Comment
39.85355.4N/AMajer and Svoboda, 1985 
43.2337.N/ASegura, Galindo, et al., 2002Based on data from 322. to 355. K.; AC
39.8355.N/AWormald and Vine, 2000AC
29.7423.N/AWormald and Vine, 2000AC
23.7453.N/AWormald and Vine, 2000AC
16.5483.N/AWormald and Vine, 2000AC
10.5503.N/AWormald and Vine, 2000AC
44.8315.N/AAucejo, Gonzalez-Alfaro, et al., 1995Based on data from 300. to 355. K.; AC
50.3213.AStephenson and Malanowski, 1987Based on data from 195. to 228. K.; AC
42.0355.AStephenson and Malanowski, 1987Based on data from 347. to 368. K.; AC
41.3365.AStephenson and Malanowski, 1987Based on data from 350. to 383. K.; AC
39.2394.AStephenson and Malanowski, 1987Based on data from 379. to 461. K.; AC
35.3468.AStephenson and Malanowski, 1987Based on data from 453. to 508. K.; AC
43.1340.A,EBStephenson and Malanowski, 1987Based on data from 325. to 362. K. See also Ambrose, Counsell, et al., 1970.; AC
45.7288.N/AWilhoit and Zwolinski, 1973Based on data from 273. to 374. K.; AC
45.5303.N/AVan Ness, Soczek, et al., 1967Based on data from 288. to 348. K.; AC
42.7 ± 0.1330.CBerman, Larkam, et al., 1964AC
41.0 ± 0.1346.CBerman, Larkam, et al., 1964AC
39.8 ± 0.1355.CBerman, Larkam, et al., 1964AC
38.9 ± 0.1363.CBerman, Larkam, et al., 1964AC
39.1410.N/AAmbrose and Townsend, 1963, 2Based on data from 395. to 508. K.; AC
42.8344.EBBiddiscombe, Collerson, et al., 1963Based on data from 329. to 363. K.; AC
43.2324.CHales, Cox, et al., 1963AC
41.7339.CHales, Cox, et al., 1963AC
39.8355.CHales, Cox, et al., 1963AC
43.40 ± 0.08324.11VWilliamson and Harrison, 1957ALS
41.1369.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) (kJ/mol)
    Tr = reduced temperature (T / Tc)

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Temperature (K) 298. to 380.
A (kJ/mol) 53.38
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 (bar)
    T = temperature (K)

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Temperature (K) A B C Reference Comment
395.1 to 508.244.577951221.423-87.474Ambrose and Townsend, 1963, 3Coefficents calculated by NIST from author's data.
329.92 to 362.414.86101357.427-75.814Biddiscombe, Collerson, et al., 1963, 2Coefficents calculated by NIST from author's data.

Enthalpy of fusion

ΔfusH (kJ/mol) Temperature (K) Reference Comment
5.410185.20Andon, Counsell, et al., 1963DH
5.372184.67Kelley, 1929DH
5.41185.2Domalski and Hearing, 1996AC
5.301184.6Parks and Kelley, 1928DH
5.297184.6Parks and Kelley, 1925DH

Entropy of fusion

ΔfusS (J/mol*K) Temperature (K) Reference Comment
29.21185.20Andon, Counsell, et al., 1963DH
29.09184.67Kelley, 1929DH
28.72184.6Parks and Kelley, 1928DH
28.7184.6Parks 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, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, 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
Δr1569. ± 4.2kJ/molD-EARamond, Davico, et al., 2000gas phase; B
Δr1571. ± 8.8kJ/molG+TSBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Δr1576. ± 4.2kJ/molCIDTDeTuri and Ervin, 1999gas phase; B
Δr1572. ± 8.4kJ/molCIDCHaas and Harrison, 1993gas phase; Both metastable and 50 eV collision energy.; B
Quantity Value Units Method Reference Comment
Δr1542. ± 4.6kJ/molH-TSRamond, Davico, et al., 2000gas phase; B
Δr1543. ± 8.4kJ/molIMREBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Δr1544. ± 8.8kJ/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
Δr81.17 ± 0.84kJ/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
Δr76.6 ± 4.2kJ/molTDAsHiraoka and Mizuse, 1987gas phase; B,M
Δr73.6 ± 8.4kJ/molIMRELarson and McMahon, 1984gas phase; B,M
Quantity Value Units Method Reference Comment
Δr103.J/mol*KPHPMSHiraoka and Mizuse, 1987gas phase; M
Δr97.1J/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
Δr47.36kJ/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
Δr45.61kJ/molTDAsHiraoka and Mizuse, 1987gas phase; B
Δr44.8 ± 8.4kJ/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
Δr133.kJ/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
Δr124.J/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
Δr96.7kJ/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
Δr133.kJ/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
Δr124.J/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
Δr96.7kJ/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
Δr128.kJ/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
Δr118.J/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
Δr92.5kJ/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
Δr134.kJ/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
Δr115.J/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
Δr99.6kJ/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
Δr69.9 ± 3.3kJ/molTDAsLarson, Szulejko, et al., 1988gas phase; B,M
Δr76. ± 15.kJ/molIMRELarson and McMahon, 1987gas phase; B,M
Quantity Value Units Method Reference Comment
Δr110.J/mol*KPHPMSLarson, Szulejko, et al., 1988gas phase; M
Δr104.J/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
Δr37.7 ± 0.84kJ/molTDAsLarson, Szulejko, et al., 1988gas phase; B
Δr44.8 ± 9.6kJ/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
Δr140.2 ± 2.9kJ/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
Δr135. ± 8.4kJ/molIMRELarson and McMahon, 1983gas phase; B,M
Δr139. ± 9.2kJ/molCIDTDeTuri and Ervin, 1999gas phase; B
Quantity Value Units Method Reference Comment
Δr107.J/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
Δr107.5kJ/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
Δr103. ± 8.4kJ/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
Δr184.kJ/molPHPMSWojtyniak and Stone, 1986gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr129.J/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° (kJ/mol) T (K) Method Reference Comment
123.468.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
Δr62.3 ± 2.1kJ/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
Δr52.3 ± 4.2kJ/molTDAsHiraoka and Mizuse, 1987gas phase; B,M
Quantity Value Units Method Reference Comment
Δr109.J/mol*KPHPMSHiraoka and Mizuse, 1987gas phase; M
Quantity Value Units Method Reference Comment
Δr22.2kJ/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
Δr20. ± 4.2kJ/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
Δr69.9 ± 1.3kJ/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
Δr65.3 ± 4.2kJ/molTDAsHiraoka and Mizuse, 1987gas phase; B,M
Quantity Value Units Method Reference Comment
Δr105.J/mol*KPHPMSHiraoka and Mizuse, 1987gas phase; M
Quantity Value Units Method Reference Comment
Δr32.1kJ/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
Δr34. ± 4.2kJ/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
Δr45.6 ± 4.2kJ/molTDAsHiraoka and Mizuse, 1987gas phase; Estimated entropy; single temperature measurement; B,M
Quantity Value Units Method Reference Comment
Δr130.J/mol*KN/AHiraoka and Mizuse, 1987gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr6.7 ± 4.2kJ/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
Δr54.81 ± 0.84kJ/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
Δr51.0 ± 4.2kJ/molTDAsCaldwell and Kebarle, 1984gas phase; B,M
Quantity Value Units Method Reference Comment
Δr79.9J/mol*KPHPMSCaldwell and Kebarle, 1984gas phase; M
Quantity Value Units Method Reference Comment
Δr26.5kJ/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
Δr27. ± 4.2kJ/molTDAsCaldwell and Kebarle, 1984gas phase; B

Hydrogen + Acetone = Isopropyl Alcohol

By formula: H2 + C3H6O = C3H8O

Quantity Value Units Method Reference Comment
Δr-68.74 ± 0.42kJ/molCmWiberg, Crocker, et al., 1991liquid phase; ALS
Δr-55.23kJ/molEqkBuckley and Herington, 1965gas phase; ALS
Δr-55.40 ± 0.42kJ/molChydDolliver, Gresham, et al., 1938gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -56.1 ± 0.4 kJ/mol; At 355 °K; ALS

Bromine anion + Isopropyl Alcohol = C3H8BrO-

By formula: Br- + C3H8O = C3H8BrO-

Quantity Value Units Method Reference Comment
Δr60.25 ± 0.84kJ/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
Quantity Value Units Method Reference Comment
Δr34.9kJ/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
Δr38. ± 8.4kJ/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
Δr113. ± 4.2kJ/molCIDTArmentrout and Rodgers, 2000RCD
Δr113. ± 4.6kJ/molCIDTRodgers and Armentrout, 1999RCD

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
85.4298.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
Δr49.8 ± 4.2kJ/molTDAsHiraoka and Mizuse, 1987gas phase; B,M
Quantity Value Units Method Reference Comment
Δr120.J/mol*KPHPMSHiraoka and Mizuse, 1987gas phase; M
Quantity Value Units Method Reference Comment
Δr14. ± 4.2kJ/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
Δr48.5 ± 4.2kJ/molTDAsHiraoka and Mizuse, 1987gas phase; B,M
Quantity Value Units Method Reference Comment
Δr128.J/mol*KPHPMSHiraoka and Mizuse, 1987gas phase; M
Quantity Value Units Method Reference Comment
Δr10. ± 4.2kJ/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
Δr47.3 ± 4.2kJ/molTDAsHiraoka and Mizuse, 1987gas phase; B,M
Quantity Value Units Method Reference Comment
Δr130.J/mol*KPHPMSHiraoka and Mizuse, 1987gas phase; M
Quantity Value Units Method Reference Comment
Δr8.4 ± 4.2kJ/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
Δr46.4 ± 4.2kJ/molTDAsHiraoka and Mizuse, 1987gas phase; B,M
Quantity Value Units Method Reference Comment
Δr131.J/mol*KPHPMSHiraoka and Mizuse, 1987gas phase; M
Quantity Value Units Method Reference Comment
Δr7.1 ± 4.2kJ/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
Δr71.55 ± 0.84kJ/molTDAsSieck and Meot-ner, 1989gas phase; B,M
Quantity Value Units Method Reference Comment
Δr96.7J/mol*KPHPMSSieck and Meot-ner, 1989gas phase; M
Quantity Value Units Method Reference Comment
Δr42.7 ± 3.3kJ/molTDAsSieck and Meot-ner, 1989gas phase; B

Fluorine anion + 2Isopropyl Alcohol = C6H16FO2-

By formula: F- + 2C3H8O = C6H16FO2-

Quantity Value Units Method Reference Comment
Δr87.03 ± 0.84kJ/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
Quantity Value Units Method Reference Comment
Δr55.48kJ/molTDAsBogdanov, Peschke, et al., 1999gas phase; B

thiophenoxide anion + Isopropyl Alcohol = C9H13OS-

By formula: C6H5S- + C3H8O = C9H13OS-

Quantity Value Units Method Reference Comment
Δr62.76 ± 0.42kJ/molTDAsSieck and Meot-ner, 1989gas phase; B
Quantity Value Units Method Reference Comment
Δr30.5 ± 1.7kJ/molTDAsSieck and Meot-ner, 1989gas phase; B

Fluorine anion + 3Isopropyl Alcohol = C9H24FO3-

By formula: F- + 3C3H8O = C9H24FO3-

Quantity Value Units Method Reference Comment
Δr73.64 ± 0.84kJ/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
Quantity Value Units Method Reference Comment
Δr35.0kJ/molTDAsBogdanov, Peschke, et al., 1999gas phase; B

Iodide + 2Isopropyl Alcohol = C6H16IO2-

By formula: I- + 2C3H8O = C6H16IO2-

Quantity Value Units Method Reference Comment
Δr46.0 ± 1.3kJ/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
Quantity Value Units Method Reference Comment
Δr19.5kJ/molTDAsBogdanov, Peschke, et al., 1999gas phase; B

Bromine anion + 2Isopropyl Alcohol = C6H16BrO2-

By formula: Br- + 2C3H8O = C6H16BrO2-

Quantity Value Units Method Reference Comment
Δr51.46 ± 0.84kJ/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
Quantity Value Units Method Reference Comment
Δr22.8kJ/molTDAsBogdanov, Peschke, et al., 1999gas phase; B

Iodide + 3Isopropyl Alcohol = C9H24IO3-

By formula: I- + 3C3H8O = C9H24IO3-

Quantity Value Units Method Reference Comment
Δr39.7 ± 2.9kJ/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
Quantity Value Units Method Reference Comment
Δr14.8kJ/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
Δr-22.9 ± 1.3kJ/molEqkCalderon, Tejero, et al., 1997liquid phase; ALS
Δr-21.7 ± 1.6kJ/molCmSola, Pericas, et al., 1997liquid phase; ALS

Isopropyl Alcohol = Hydrogen + Acetone

By formula: C3H8O = H2 + C3H6O

Quantity Value Units Method Reference Comment
Δr55.23kJ/molEqkBuckley and Herington, 1965gas phase; ALS
Δr56.543kJ/molEqkKolb and Burwell, 1945gas phase; ALS

Fluorine anion + Isopropyl Alcohol = C3H7D8FO-

By formula: F- + C3H8O = C3H7D8FO-

Quantity Value Units Method Reference Comment
Δr102. ± 8.4kJ/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
Δr270. ± 20.kJ/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
Δr2.3 ± 0.2kJ/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
Δr-41.6kJ/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
Δr9.9 ± 1.9kJ/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
Δr-183. ± 1.kJ/molEqkKennedy, Lacher, et al., 1969gas phase; ALS

Cyclohexanone + Isopropyl Alcohol = Cyclohexanol + Acetone

By formula: C6H10O + C3H8O = C6H12O + C3H6O

Quantity Value Units Method Reference Comment
Δr-9.9 ± 1.9kJ/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
Δr-23.4kJ/molEqkRubtsov, 1986liquid phase; ALS

Ketene + Isopropyl Alcohol = Isopropyl acetate

By formula: C2H2O + C3H8O = C5H10O2

Quantity Value Units Method Reference Comment
Δr-150.2kJ/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
Δr173. ± 7.9kJ/molCIDTRodgers and Armentrout, 2000RCD

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 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)793.0kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity762.6kJ/molN/AHunter and Lias, 1998HL

Proton affinity at 298K

Proton affinity (kJ/mol) Reference Comment
796. ± 6.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
Δr1569. ± 4.2kJ/molD-EARamond, Davico, et al., 2000gas phase; B
Δr1571. ± 8.8kJ/molG+TSBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Δr1576. ± 4.2kJ/molCIDTDeTuri and Ervin, 1999gas phase; B
Δr1572. ± 8.4kJ/molCIDCHaas and Harrison, 1993gas phase; Both metastable and 50 eV collision energy.; B
Quantity Value Units Method Reference Comment
Δr1542. ± 4.6kJ/molH-TSRamond, Davico, et al., 2000gas phase; B
Δr1543. ± 8.4kJ/molIMREBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Δr1544. ± 8.8kJ/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, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, 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
Δr60.25 ± 0.84kJ/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
Quantity Value Units Method Reference Comment
Δr34.9kJ/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
Δr38. ± 8.4kJ/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
Δr51.46 ± 0.84kJ/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
Quantity Value Units Method Reference Comment
Δr22.8kJ/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
Δr71.55 ± 0.84kJ/molTDAsSieck and Meot-ner, 1989gas phase; B,M
Quantity Value Units Method Reference Comment
Δr96.7J/mol*KPHPMSSieck and Meot-ner, 1989gas phase; M
Quantity Value Units Method Reference Comment
Δr42.7 ± 3.3kJ/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
Δr69.9 ± 3.3kJ/molTDAsLarson, Szulejko, et al., 1988gas phase; B,M
Δr76. ± 15.kJ/molIMRELarson and McMahon, 1987gas phase; B,M
Quantity Value Units Method Reference Comment
Δr110.J/mol*KPHPMSLarson, Szulejko, et al., 1988gas phase; M
Δr104.J/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
Δr37.7 ± 0.84kJ/molTDAsLarson, Szulejko, et al., 1988gas phase; B
Δr44.8 ± 9.6kJ/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
Δr133.kJ/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
Δr124.J/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
Δr96.7kJ/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
Δr133.kJ/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
Δr124.J/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
Δr96.7kJ/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
Δr184.kJ/molPHPMSWojtyniak and Stone, 1986gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr129.J/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° (kJ/mol) T (K) Method Reference Comment
123.468.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
Δr128.kJ/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
Δr118.J/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
Δr92.5kJ/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
Δr134.kJ/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
Δr115.J/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
Δr99.6kJ/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
Δr62.76 ± 0.42kJ/molTDAsSieck and Meot-ner, 1989gas phase; B
Quantity Value Units Method Reference Comment
Δr30.5 ± 1.7kJ/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
Δr81.17 ± 0.84kJ/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
Δr76.6 ± 4.2kJ/molTDAsHiraoka and Mizuse, 1987gas phase; B,M
Δr73.6 ± 8.4kJ/molIMRELarson and McMahon, 1984gas phase; B,M
Quantity Value Units Method Reference Comment
Δr103.J/mol*KPHPMSHiraoka and Mizuse, 1987gas phase; M
Δr97.1J/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
Δr47.36kJ/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
Δr45.61kJ/molTDAsHiraoka and Mizuse, 1987gas phase; B
Δr44.8 ± 8.4kJ/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
Δr69.9 ± 1.3kJ/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
Δr65.3 ± 4.2kJ/molTDAsHiraoka and Mizuse, 1987gas phase; B,M
Quantity Value Units Method Reference Comment
Δr105.J/mol*KPHPMSHiraoka and Mizuse, 1987gas phase; M
Quantity Value Units Method Reference Comment
Δr32.1kJ/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
Δr34. ± 4.2kJ/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
Δr62.3 ± 2.1kJ/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
Δr52.3 ± 4.2kJ/molTDAsHiraoka and Mizuse, 1987gas phase; B,M
Quantity Value Units Method Reference Comment
Δr109.J/mol*KPHPMSHiraoka and Mizuse, 1987gas phase; M
Quantity Value Units Method Reference Comment
Δr22.2kJ/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
Δr20. ± 4.2kJ/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
Δr49.8 ± 4.2kJ/molTDAsHiraoka and Mizuse, 1987gas phase; B,M
Quantity Value Units Method Reference Comment
Δr120.J/mol*KPHPMSHiraoka and Mizuse, 1987gas phase; M
Quantity Value Units Method Reference Comment
Δr14. ± 4.2kJ/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
Δr48.5 ± 4.2kJ/molTDAsHiraoka and Mizuse, 1987gas phase; B,M
Quantity Value Units Method Reference Comment
Δr128.J/mol*KPHPMSHiraoka and Mizuse, 1987gas phase; M
Quantity Value Units Method Reference Comment
Δr10. ± 4.2kJ/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
Δr47.3 ± 4.2kJ/molTDAsHiraoka and Mizuse, 1987gas phase; B,M
Quantity Value Units Method Reference Comment
Δr130.J/mol*KPHPMSHiraoka and Mizuse, 1987gas phase; M
Quantity Value Units Method Reference Comment
Δr8.4 ± 4.2kJ/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
Δr46.4 ± 4.2kJ/molTDAsHiraoka and Mizuse, 1987gas phase; B,M
Quantity Value Units Method Reference Comment
Δr131.J/mol*KPHPMSHiraoka and Mizuse, 1987gas phase; M
Quantity Value Units Method Reference Comment
Δr7.1 ± 4.2kJ/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
Δr45.6 ± 4.2kJ/molTDAsHiraoka and Mizuse, 1987gas phase; Estimated entropy; single temperature measurement; B,M
Quantity Value Units Method Reference Comment
Δr130.J/mol*KN/AHiraoka and Mizuse, 1987gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr6.7 ± 4.2kJ/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
Δr102. ± 8.4kJ/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
Δr140.2 ± 2.9kJ/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
Δr135. ± 8.4kJ/molIMRELarson and McMahon, 1983gas phase; B,M
Δr139. ± 9.2kJ/molCIDTDeTuri and Ervin, 1999gas phase; B
Quantity Value Units Method Reference Comment
Δr107.J/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
Δr107.5kJ/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
Δr103. ± 8.4kJ/molIMRELarson and McMahon, 1983gas phase; B,M

Fluorine anion + 2Isopropyl Alcohol = C6H16FO2-

By formula: F- + 2C3H8O = C6H16FO2-

Quantity Value Units Method Reference Comment
Δr87.03 ± 0.84kJ/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
Quantity Value Units Method Reference Comment
Δr55.48kJ/molTDAsBogdanov, Peschke, et al., 1999gas phase; B

Fluorine anion + 3Isopropyl Alcohol = C9H24FO3-

By formula: F- + 3C3H8O = C9H24FO3-

Quantity Value Units Method Reference Comment
Δr73.64 ± 0.84kJ/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
Quantity Value Units Method Reference Comment
Δr35.0kJ/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
Δr54.81 ± 0.84kJ/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
Δr51.0 ± 4.2kJ/molTDAsCaldwell and Kebarle, 1984gas phase; B,M
Quantity Value Units Method Reference Comment
Δr79.9J/mol*KPHPMSCaldwell and Kebarle, 1984gas phase; M
Quantity Value Units Method Reference Comment
Δr26.5kJ/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
Δr27. ± 4.2kJ/molTDAsCaldwell and Kebarle, 1984gas phase; B

Iodide + 2Isopropyl Alcohol = C6H16IO2-

By formula: I- + 2C3H8O = C6H16IO2-

Quantity Value Units Method Reference Comment
Δr46.0 ± 1.3kJ/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
Quantity Value Units Method Reference Comment
Δr19.5kJ/molTDAsBogdanov, Peschke, et al., 1999gas phase; B

Iodide + 3Isopropyl Alcohol = C9H24IO3-

By formula: I- + 3C3H8O = C9H24IO3-

Quantity Value Units Method Reference Comment
Δr39.7 ± 2.9kJ/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
Quantity Value Units Method Reference Comment
Δr14.8kJ/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
Δr173. ± 7.9kJ/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
Δr270. ± 20.kJ/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
Δr113. ± 4.2kJ/molCIDTArmentrout and Rodgers, 2000RCD
Δr113. ± 4.6kJ/molCIDTRodgers and Armentrout, 1999RCD

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
85.4298.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, 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: 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, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Gas Chromatography, 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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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 VERIFINN
NIST MS number 289584

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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 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

Kovats' RI, non-polar column, isothermal

View large format table.

Column type Active phase Temperature (C) I Reference Comment
CapillarySE-30100.508.Tarjan, Nyiredy, et al., 1989 
CapillarySE-3060.491.Tarjan, Nyiredy, et al., 1989 
CapillarySE-3080.453.Tarjan, Nyiredy, et al., 1989 
CapillarySE-30100.508.Haken and Korhonen, 1985Column length: 25. m; Column diameter: 0.33 mm
CapillarySE-3060.491.Haken and Korhonen, 1985Column length: 25. m; Column diameter: 0.33 mm
CapillarySE-3080.453.Haken and Korhonen, 1985Column length: 25. m; Column diameter: 0.33 mm
CapillarySE-30100.508.Haken, Madden, et al., 1985N2; Column length: 25. m; Column diameter: 0.33 mm
CapillarySE-3060.491.Haken, Madden, et al., 1985N2; Column length: 25. m; Column diameter: 0.33 mm
CapillarySE-3080.453.Haken, Madden, et al., 1985N2; Column length: 25. m; Column diameter: 0.33 mm
PackedSE-30100.480.Winskowski, 1983Gaschrom Q; Column length: 2. m
PackedPorapack Q200.458.Goebel, 1982N2
PackedSE-30150.447.Haken, Nguyen, et al., 1979Celatom AW silanized; Column length: 3.7 m
PackedApiezon L120.450.Bogoslovsky, Anvaer, et al., 1978Celite 545
PackedApiezon L160.444.Bogoslovsky, Anvaer, et al., 1978Celite 545
PackedApiezon L70.450.Bogoslovsky, Anvaer, et al., 1978 
PackedApolane70.446.0Riedo, Fritz, et al., 1976He, Chromosorb; Column length: 2.4 m
PackedSE-30100.477.Pías and Gascó, 1975Ar, Chromosorb W AW DMCS HP (80-100 mesh); Column length: 1. m
PackedApiezon M130.456.Golovnya and Garbuzov, 1974N2, Chromosorb W; Column length: 2.1 m
PackedApiezon L100.460.Wagaman and Smith, 1971CH4; Column length: 3. m
PackedSqualane50.476.Mira and Sanchez, 1970Chromosorb G
PackedSE-30100.490.Zarazir, Chovin, et al., 1970Chromosorb W; Column length: 2. m
PackedDC-200100.486.Rohrschneider, 1966Column length: 4. m
PackedApiezon L100.463.Rohrschneider, 1966Column length: 5. m
PackedApiezon L70.450.von Kováts, 1958Celite (40:60 Gewichtsverhaltnis)

Kovats' RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillarySE-54524.Rembold, Wallner, et al., 198930. m/0.25 mm/0.25 μm, He, 0. C @ 12. min, 12. K/min; Tend: 250. C

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

View large format table.

Column type Active phase I Reference Comment
CapillaryPetrocol DH-100494.Haagen-Smit Laboratory, 1997He; 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
CapillarySupelcowax-1060.935.Castello, Vezzani, et al., 1991N2; Column length: 60. m; Column diameter: 0.75 mm
CapillaryOV-35160.949.Haken and Korhonen, 1985N2; Column length: 25. m; Column diameter: 0.32 mm
CapillaryOV-35180.957.Haken and Korhonen, 1985N2; Column length: 25. m; Column diameter: 0.32 mm
CapillaryOV-35160.949.Haken, Madden, et al., 1985N2; Column length: 25. m; Column diameter: 0.32 mm
CapillaryOV-35180.957.Haken, Madden, et al., 1985N2; Column length: 25. m; Column diameter: 0.32 mm
PackedCarbowax 20M75.962.Goebel, 1982N2, Kieselgur (60-100 mesh); Column length: 2. m
PackedCarbowax 20M100.885.Kevei and Kozma, 1976Chromosorb
PackedPEG-2000150.963.Anderson, Jurel, et al., 1973He, Celite 545 (44-60 mesh); Column length: 3. m
PackedPEG-2000152.935.Anderson, Jurel, et al., 1973He, Celite 545 (44-60 mesh); Column length: 3. m
PackedPEG-2000179.928.Anderson, Jurel, et al., 1973He, Celite 545 (44-60 mesh); Column length: 3. m
PackedPEG-2000200.922.Anderson, Jurel, et al., 1973He, Celite 545 (44-60 mesh); Column length: 3. m
PackedCarbowax 20M100.912.Zarazir, Chovin, et al., 1970Chromosorb W; Column length: 2. m
PackedPolyethylene Glycol 4000100.932.Bonastre and Grenier, 1968Chromosorb P; Column length: 6. m
PackedPolyethylene Glycol 4000120.920.Bonastre and Grenier, 1968Chromosorb P; Column length: 6. m
PackedPolyethylene Glycol 4000140.910.Bonastre and Grenier, 1968Chromosorb P; Column length: 6. m
PackedPolyethylene Glycol 400080.940.Bonastre and Grenier, 1968Chromosorb P; Column length: 6. m
PackedCarbowax 20M100.903.Rohrschneider, 1966Column length: 2. m

Kovats' RI, polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryCBP-20927.Shimadzu, 200325. m/0.2 mm/0.25 μm, He, 50. C @ 5. min, 4. K/min; Tend: 200. C

Kovats' RI, polar column, custom temperature program

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Column type Active phase I Reference Comment
PackedCarbowax 20M891.Kevei and Kozma, 1976Chromosorb; Program: not specified

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

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Column type Active phase I Reference Comment
CapillaryCP-Sil 8CB-MS524.Hierro, de la Hoz, et al., 200460. m/0.25 mm/0.25 μm, 40. C @ 2. min, 4. K/min, 280. C @ 5. min
CapillaryCP-Sil 8CB-MS524.Bruna, Hierro, et al., 200360. m/0.25 mm/0.25 μm, 40. C @ 2. min, 4. K/min, 280. C @ 5. min
CapillaryPetrocol DH495.4Censullo, Jones, et al., 200350. m/0.25 mm/0.5 μm, He, 35. C @ 10. min, 3. K/min, 200. C @ 10. min
CapillaryPetrocol DH500.Censullo, Jones, et al., 200350. m/0.25 mm/0.5 μm, He, 35. C @ 10. min, 3. K/min, 200. C @ 10. min
CapillaryCP Sil 5 CB481.Pino, Almora, et al., 200360. m/0.32 mm/0.25 μm, He, 60. C @ 10. min, 3. K/min, 280. C @ 60. min
CapillaryDB-5515.8Xu, van Stee, et al., 200330. m/0.25 mm/1. μm, He, 2.5 K/min; Tstart: 50. C; Tend: 200. C
CapillarySE-30515.Korhonen, 19846. K/min; Column length: 25. m; Column diameter: 0.3 mm; Tstart: 50. C

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

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Column type Active phase I Reference Comment
CapillaryHP-5MS510.Bonaiti, Irlinger, et al., 200530. m/0.25 mm/0.25 μm, He; Program: 5C(8min) => 3C/min => 20C => 10C/min => 150C(10min)
CapillaryHP-5510.Engel, Baty, et al., 200230. m/0.25 mm/0.25 μm, He; Program: 5C(5min) => 3C/min => 20C => 5C/min => 100C 15C/min => 150C (5min)
PackedSE-30483.Peng, Ding, et al., 1988Supelcoport; 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

View large format table.

Column type Active phase I Reference Comment
CapillaryHP-Innowax884.Quijano, Linares, et al., 200760. m/0.25 mm/0.25 μm, He, 50. C @ 4. min, 4. K/min, 220. C @ 10. min
CapillaryDB-Wax920.Malliaa, Fernandez-Garcia, et al., 200560. m/0.32 mm/1. μm, He, 45. C @ 1. min, 5. K/min, 250. C @ 12. min
CapillaryDB-Wax935.Malliaa, Fernandez-Garcia, et al., 200560. m/0.32 mm/1. μm, He, 45. C @ 1. min, 5. K/min, 250. C @ 12. min
CapillaryCarbowax941.4Censullo, Jones, et al., 200360. m/0.25 mm/0.5 μm, He, 50. C @ 10. min, 5. K/min, 250. C @ 10. min
CapillaryFFAP950.Ott, Fay, et al., 199730. m/0.25 mm/0.25 μm, He, 20. C @ 1. min, 4. K/min, 200. C @ 1. min
CapillaryDB-Wax921.Shimoda, Wu, et al., 199660. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 50. C; Tend: 230. C
CapillaryDB-Wax912.Shimoda, Shigematsu, et al., 199560. m/0.25 mm/0.25 μm, 2. K/min; Tstart: 50. C; Tend: 230. C
CapillaryCarbowax 20M884.Suárez and Duque, 19912. K/min; Column length: 25. m; Column diameter: 0.31 mm; Tstart: 50. C; Tend: 200. C
CapillaryCarbowax 20M888.Suárez and Duque, 19912. K/min; Column length: 25. m; Column diameter: 0.31 mm; Tstart: 50. C; Tend: 200. C
CapillaryDB-Wax932.Fröhlich, Duque, et al., 198930. m/0.25 mm/0.25 μm, He, 50. C @ 3. min, 4. K/min; Tend: 250. C
CapillaryDB-Wax938.Fröhlich, Duque, et al., 198930. m/0.25 mm/0.25 μm, He, 50. C @ 3. min, 4. K/min; Tend: 250. C
CapillaryOV-351909.Korhonen, 19846. K/min; Column length: 25. m; Column diameter: 0.32 mm; Tstart: 50. C

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

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Column type Active phase I Reference Comment
CapillarySupelcowax-10975.Bianchi, Careri, et al., 200730. m/0.25 mm/0.25 μm, He; Program: 35C(8min) => 4C/min => 60C => 6C/min => 160C => 20C/min => 200C(1min)
CapillarySupelcowax-10970.Bianchi, Careri, et al., 200730. m/0.25 mm/0.25 μm, He; Program: 35C(8min) => 4C/min => 60C => 6C/min => 160C => 20C/min => 200C(1min)
CapillaryDB-Wax935.Radovic, Careri, et al., 200130. m/0.25 mm/0.25 μm; Program: 30C(8min) => 4C/min => 60C => 6C/min => 160C => 20C/min => 200C(1min)
CapillaryFFAP924.Yasuhara, 198750. m/0.25 mm/0.25 μm, He; Program: 20C (5min) => 2C/min => 70C => 4C/min => 210C

Normal alkane RI, non-polar column, isothermal

View large format table.

Column type Active phase Temperature (C) I Reference Comment
CapillaryDB-160.480.Shimadzu, 2003, 260. m/0.32 mm/1. μm, He
PackedSynachrom150.472.Dufka, Malinsky, et al., 1971Helium, Synachrom (60-80 mesh); Column length: 1.5 m
PackedSynachrom150.474.Dufka, Malinsky, et al., 1971Helium, Synachrom (60-80 mesh); Column length: 1.5 m
PackedDC-400150.456.Anderson, 1968Helium, Gas-Pak (60-80 mesh); Column length: 3.0 m

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
PackedSE-30530.MHA, 9999Nitrogen, Chromosorb G AW DMCS (80-100 mesh); Column length: 2. m; Tstart: 100. C; Tend: 300. C
CapillaryPolydimethyl siloxane: CP-Sil 5 CB496.Bramston-Cook, 201360. m/0.25 mm/1.0 μm, Helium, 45. C @ 1.45 min, 3.6 K/min, 210. C @ 2.72 min
CapillaryPetrocol DH493.Supelco, 2012100. m/0.25 mm/0.50 μm, Helium, 20. C @ 15. min, 15. K/min, 220. C @ 30. min
CapillarySPB-5506.Vasta, Ratel, et al., 200760. m/0.32 mm/1. μm, 40. C @ 5. min, 3. K/min, 230. C @ 5. min
CapillaryHP-5483.4Leffingwell and Alford, 200560. m/0.32 mm/0.25 μm, He, 30. C @ 2. min, 2. K/min, 260. C @ 28. min
CapillaryMDN-5514.van Loon, Linssen, et al., 200560. m/0.25 mm/0.25 μm, He, 40. C @ 4. min, 4. K/min, 270. C @ 5. min
CapillaryHP-5500.García, Martín, et al., 200060. m/0.32 mm/1. μm, He, 3. K/min; Tstart: 40. C; Tend: 240. C
CapillaryBP-1488.Health Safety Executive, 200050. m/0.22 mm/0.75 μm, He, 5. K/min; Tstart: 50. C; Tend: 200. C
CapillaryOV-101500.Anker, Jurs, et al., 19902. K/min; Column length: 50. m; Column diameter: 0.28 mm; Tstart: 80. C; Tend: 200. C
CapillaryOV-101502.del Rosario, de Lumen, et al., 1984He, 0. C @ 1. min, 3. K/min; Column length: 50. m; Column diameter: 0.31 mm; Tend: 225. C
CapillarySF-96516.Donetzhuber, Johansson, et al., 1976Nitrogen, 3. K/min, 130. C @ 40. min; Column length: 111. m; Column diameter: 0.76 mm; Initial hold: 8. min

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

View large format table.

Column type Active phase I Reference Comment
CapillaryHP-5516.Rotsatschakul, Visesanguan, et al., 200960. m/0.25 mm/0.25 μm, Helium; Program: 30 0C (2 min) 2 0Cmin -> 60 0C 10 0C/min -> 100 0C 20 0C/min -> 140 0C 10 0C/min -> 200 0C (10 min)
CapillaryMethyl Silicone477.Chen and Feng, 2007Program: not specified
CapillaryMethyl Silicone477.Kou, Zhang, et al., 2006Program: not specified
CapillaryMethyl Silicone498.Blunden, Aneja, et al., 200560. m/0.32 mm/1.0 μm, Helium; Program: -50 0C (2 min) 8 0C/min -> 200 0C (7.75 min) 25 0C -> 225 0C (8 min)
CapillaryHP-5499.Thierry, Maillard, et al., 200560. m/0.32 mm/1. μm; Program: not specified
CapillaryMethyl Silicone477.Fu and Wang, 2004Program: not specified
CapillarySE-30500.Vinogradov, 2004Program: not specified
CapillaryPolydimethyl siloxane511.Spanier, Shahidi, et al., 2001Program: not specified
CapillaryMethyl Silicone486.Zenkevich, 1999Program: not specified
CapillaryPolydimethyl siloxanes486.Zenkevich, 1998Program: not specified
CapillarySPB-1474.Flanagan, Streete, et al., 199760. m/0.53 mm/5. μm, He; Program: 40C(6min) => 5C/min => 80C => 10C/min => 200C
CapillaryMethyl Silicone486.Zenkevich, Korolenko, et al., 1995Program: not specified
CapillarySPB-1474.Strete, Ruprah, et al., 199260. m/0.53 mm/5.0 μm, Helium; Program: 40 0C (6 min) 5 0C/min -> 80 0C 10 0C/min -> 200 0C
CapillarySPB-1530.Strete, Ruprah, et al., 199260. m/0.53 mm/5.0 μm, Helium; Program: not specified
CapillaryDB-1475.Binder, Flath, et al., 1989Column length: 60. m; Column diameter: 0.32 mm; Program: not specified
CapillaryCP Sil 8 CB491.Weller and Wolf, 198940. m/0.25 mm/0.25 μm, He; Program: 30 0C (1 min) 15 0C/min -> 45 0C 3 0C/min -> 120 0C
Capillarymethyl silicone oil with 5% Igepal481.Schultz, Flath, et al., 1988Column length: 150. m; Column diameter: 0.75 mm; Program: not specified
Capillarymethyl silicone oil with 5% Igepal503.Schultz, Flath, et al., 1988Column length: 150. m; Column diameter: 0.75 mm; Program: not specified
CapillaryDB-1475.Takeoka, Flath, et al., 198830. m/0.25 mm/0.25 μm, H2; Program: 30C (2min) => 2C/min => 150C => 4C/min => 250C
CapillaryOV-101500.Shibamoto, 1987Program: not specified

Normal alkane RI, polar column, isothermal

View large format table.

Column type Active phase Temperature (C) I Reference Comment
CapillaryCarbowax 20M100.917.Sun, Siepmann, et al., 200630. m/0.25 mm/0.25 μm, Helium
CapillaryCarbowax 20M60.928.Sun, Siepmann, et al., 200630. m/0.25 mm/0.25 μm, Helium
CapillaryCarbowax 20M80.922.Sun, Siepmann, et al., 200630. m/0.25 mm/0.25 μm, Helium
CapillaryDB-Wax60.948.Shimadzu, 2003, 250. m/0.32 mm/1. μm, He

Normal alkane RI, polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-Wax923.Hayata, Sakamoto, et al., 200260. m/0.25 mm/0.25 μm, He, 40. C @ 10. min, 3. K/min, 220. C @ 10. min
CapillaryHP-FFAP884.Qian and Reineccius, 200225. m/0.32 mm/0.52 μm, 60. C @ 1. min, 5. K/min, 240. C @ 5. min
CapillaryTC-Wax925.Suhardi, Suzuki, et al., 200260. m/0.25 mm/0.25 μm, He, 40. C @ 10. min, 3. K/min, 230. C @ 10. min
CapillaryDB-Wax926.Chyau and Mau, 199960. m/0.25 mm/0.25 μm, N2, 3. K/min; Tstart: 40. C; Tend: 210. C
CapillaryCarbowax 20M884.Anker, Jurs, et al., 19902. K/min; Column length: 80. m; Column diameter: 0.2 mm; Tstart: 70. C; Tend: 170. C
CapillaryDB-Wax917.Binder, Flath, et al., 198950. C @ 0.1 min, 4. K/min, 230. C @ 10. min; Column length: 60. m; Column diameter: 0.32 mm
CapillaryFFAP885.Vernin, Metzger, et al., 1988He, 60. C @ 5. min, 2. K/min; Column length: 50. m; Column diameter: 0.28 mm; Tend: 240. C

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-Wax921.Gyawali and Kim, 201260. m/0.20 mm/0.25 μm, Helium; Program: 40 0C (3 min) 2 0C/min -> 150 0C 4 0C/min -> 220 0C (20 min) 5 0C/min -> 230 0C
CapillaryDB-Wax912.Welke, Manfroi, et al., 201230. m/0.25 mm/0.25 μm, Helium; Program: not specified
CapillaryDB-Wax925.Welke, Manfroi, et al., 201230. m/0.25 mm/0.25 μm, Helium; Program: not specified
CapillaryDB-Wax938.Welke, Manfroi, et al., 201230. m/0.25 mm/0.25 μm, Helium; Program: not specified
CapillaryDB-Wax947.Kadar, Juan-Borras, et al., 201060. 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)
CapillarySupelcowax-10970.Berard, Bianchi, et al., 200730. m/0.25 mm/0.25 μm, He; Program: 35C(8min) => 6C/min => 60C => 4C/min => 160C => 20C/min => 200C(1min)
CapillarySupelcowax-10975.Berard, Bianchi, et al., 200730. m/0.25 mm/0.25 μm, He; Program: 35C(8min) => 6C/min => 60C => 4C/min => 160C => 20C/min => 200C(1min)
CapillaryDB-Wax910.Mattheis, Fan, et al., 200560. m/0.25 mm/0.25 μm, He; Program: 35C(5min) => 2C/min => 50C => 5C/min => 200C (5min)
CapillaryDB-Wax933.Kim. J.H., Ahn, et al., 200460. m/0.25 mm/0.25 μm, Helium; Program: 60 0C (3 min) 2 0C/min -> 150 0C 4 0C/min -> 200 0C
CapillaryCarbowax 20M884.Vinogradov, 2004Program: not specified
CapillaryPolyethylene Glycol906.Zenkevich, Korolenko, et al., 1995Program: not specified
CapillaryDB-Wax931.Mattheis, Buchanan, et al., 199260. m/0.25 mm/0.25 μm, He; Program: 35C (5min) => 2C/min => 50C => 5C/min => 200C(5min)
CapillaryDB-Wax931.Mattheis, Buchanan, et al., 199260. m/0.25 mm/0.25 μm, He; Program: 35C (5min) => 2C/min => 50C => 5C/min => 200C(5min)
CapillaryDB-Wax942.Peng, Yang, et al., 1991Program: not specified
CapillaryDB-Wax921.Binder, Flath, et al., 1989Column length: 60. m; Column diameter: 0.32 mm; Program: not specified
CapillaryCarbowax 20M884.Shibamoto, 1987Program: not specified
CapillaryCarbowax 400, Carbowax 20M, Carbowax 1540, Carbowax 4000, Superox 06, PEG 20M, etc.962.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified
CapillaryCarbowax 20M908.Ramsey and Flanagan, 1982Program: 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

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

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Anonymous, 1958
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Larson and McMahon, 1984
Larson, J.W.; McMahon, T.B., Hydrogen bonding in gas phase anions. An experimental investigation of the interaction between chloride ion and bronsted acids from ICR chloride exchange equilibria, J. Am. Chem. Soc., 1984, 106, 517. [all data]

Larson and McMahon, 1984, 2
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Bomse, D.S.; Beauchamp, J.L., Slow Multiphoton Excitation as a Probe of Bimolecular and Unimolecular Reaction Energetics. Multiphoton Dissociation of Proton-Bound Alcohol Dimers, J. Am. Chem. Soc., 1981, 103, 12, 3292, https://doi.org/10.1021/ja00402a011 . [all data]

Grimsrud and Kebarle, 1973
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Lias, Liebman, et al., 1984
Lias, S.G.; Liebman, J.F.; Levin, R.D., Evaluated gas phase basicities and proton affinities of molecules heats of formation of protonated molecules, J. Phys. Chem. Ref. Data, 1984, 13, 695. [all data]

Larson, Szulejko, et al., 1988
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Larson and McMahon, 1987
Larson, J.W.; McMahon, T.B., Hydrogen bonding in gas phase anions. The energetics of interaction between cyanide ion and bronsted acids, J. Am. Chem. Soc., 1987, 109, 6230. [all data]

Payzant, Yamdagni, et al., 1971
Payzant, J.D.; Yamdagni, R.; Kebarle, P., Hydration of CN-, NO2-, NO3-, and HO- in the gas phase, Can. J. Chem., 1971, 49, 3308. [all data]

Larson and McMahon, 1983
Larson, J.W.; McMahon, T.B., Strong hydrogen bonding in gas-phase anions. An ion cyclotron resonance determination of fluoride binding energetics to bronsted acids from gas-phase fluoride exchange equilibria measurements, J. Am. Chem. Soc., 1983, 105, 2944. [all data]

Arshadi, Yamdagni, et al., 1970
Arshadi, M.; Yamdagni, R.; Kebarle, P., Hydration of Halide Negative Ions in the Gas Phase. II. Comparison of Hydration Energies for the Alkali Positive and Halide Negative Ions, J. Phys. Chem., 1970, 74, 7, 1475, https://doi.org/10.1021/j100702a014 . [all data]

Wojtyniak and Stone, 1986
Wojtyniak, A.C.M.; Stone, A.J., A High-Pressure Mass Spectrometric Study of the Bonding of Trimethylsilylium to Oxygen and Aromatic Bases, Can. J. Chem., 1986, 74, 59. [all data]

Caldwell and Kebarle, 1984
Caldwell, G.; Kebarle, P., Binding energies and structural effects in halide anion-ROH and -RCOOH complexes from gas phase equilibria measurements, J. Am. Chem. Soc., 1984, 106, 967. [all data]

Wiberg, Crocker, et al., 1991
Wiberg, K.B.; Crocker, L.S.; Morgan, K.M., Thermochemical studies of carbonyl compounds. 5. Enthalpies of reduction of carbonyl groups, J. Am. Chem. Soc., 1991, 113, 3447-3450. [all data]

Dolliver, Gresham, et al., 1938
Dolliver, M.A.; Gresham, T.L.; Kistiakowsky, G.B.; Smith, E.A.; Vaughan, W.E., Heats of organic reactions. VI. Heats of hydrogenation of some oxygen-containing compounds, J. Am. Chem. Soc., 1938, 60, 440-450. [all data]

Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G., Thermochemistry of Organic and Organometallic Compounds, Academic Press, New York, 1970, 1-636. [all data]

Tanabe, Morgon, et al., 1996
Tanabe, F.K.J.; Morgon, N.H.; Riveros, J.M., Relative Bromide and Iodide Affinity of Simple Solvent Molecules Determined by FT-ICR, J. Phys. Chem., 1996, 100, 8, 2862-2866, https://doi.org/10.1021/jp952290p . [all data]

Hiraoka, Mizure, et al., 1988
Hiraoka, K.; Mizure, S.; Yamabe, S.; Nakatsuji, Y., Gas Phase Clustering Reactions of CN- and CH2CN- with MeCN, Chem. Phys. Lett., 1988, 148, 6, 497, https://doi.org/10.1016/0009-2614(88)80320-8 . [all data]

Armentrout and Rodgers, 2000
Armentrout, P.B.; Rodgers, M.T., An Absolute Sodium Cation Affinity Scale: Threshold Collision-Induced Dissociation Experiments and ab Initio Theory, J. Phys. Chem A, 2000, 104, 11, 2238, https://doi.org/10.1021/jp991716n . [all data]

Rodgers and Armentrout, 1999
Rodgers, M.T.; Armentrout, P.B., Absolute Binding Energies of Sodium Ions to Short-Chain Alcohols, CnH2n+2O, n=1-4, Determined by Threshold Collision-Induced Dissociation Experiments and Ab Initio Theory, 1999, 4955. [all data]

McMahon and Ohanessian, 2000
McMahon, T.B.; Ohanessian, G., An Experimental and Ab Initio Study of the Nature of the Binding in Gas-Phase Complexes of Sodium Ions, Chem. Eur. J., 2000, 6, 16, 2931, https://doi.org/10.1002/1521-3765(20000818)6:16<2931::AID-CHEM2931>3.0.CO;2-7 . [all data]

Sieck and Meot-ner, 1989
Sieck, L.W.; Meot-ner, M., Ionic Hydrogen Bond and Ion Solvation. 8. RS-..HOR Bond Strengths. Correlation with Acidities., J. Phys. Chem., 1989, 93, 4, 1586, https://doi.org/10.1021/j100341a079 . [all data]

Calderon, Tejero, et al., 1997
Calderon, A.; Tejero, J.; Izuierdo, J.F.; Iborra, M.; Cunill, F., Equilibrium Constants for the liquid-phase synthesis of isopropyl tert-butyl ether from 2-propanol and isobutene, Ind. Eng. Chem. Res., 1997, 36, 896-902. [all data]

Sola, Pericas, et al., 1997
Sola, L.; Pericas, M.A.; Cunill, F.; Izquierdo, J.F., A comparative thermodynamic and kinetic study of the reaction between olefins and light alcohols leading to branced ethers. Reaction calorimetry study of the formation of tert-amyl methyl ether (TAME) and tert-butyl isopropyl ether (IPTBE), Ind. Eng. Chem. Res., 1997, 36, 2012-2018. [all data]

Kolb and Burwell, 1945
Kolb, H.J.; Burwell, R.L., Jr., Equilibrium in the dehydrogenation of secondary propyl and butyl alcohols, J. Am. Chem. Soc., 1945, 67, 1084-1088. [all data]

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Notes

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