1-Butanol

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

Quantity Value Units Method Reference Comment
ΔfH°gas-277. ± 5.kJ/molAVGN/AAverage of 13 values; Individual data points
Quantity Value Units Method Reference Comment
S°gas361.98J/mol*KN/AChao J., 1986Other values of S(298.15 K) based on low-temperature thermal measurements are (in J/mol*K): 363.17 [65COU/HAL], 362.33 [ Chermin H.A.G., 1961], and 361.9 [ Buckley E., 1967].; GT

Constant pressure heat capacity of gas

Cp,gas (J/mol*K) Temperature (K) Reference Comment
42.5450.Thermodynamics Research Center, 1997p=1 bar. Recommended S(T) and Cp(T) values agree with those calculated by [ Chermin H.A.G., 1961] within 1.5 J/mol*K. S(T) values calculated by [ Dyatkina M.E., 1954] are different from values given here by 12-30 J/mol*K. Please also see Chao J., 1986.; GT
58.33100.
70.10150.
81.28200.
100.68273.15
108.03 ± 0.25298.15
108.58300.
138.16400.
164.42500.
186.38600.
204.83700.
220.56800.
234.15900.
245.931000.
256.181100.
265.101200.
272.861300.
279.631400.
285.541500.
297.31750.
305.82000.
312.22250.
316.92500.
320.52750.
323.23000.

Constant pressure heat capacity of gas

Cp,gas (J/mol*K) Temperature (K) Reference Comment
140.93 ± 0.79395.25Stromsoe 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 0.79 J/mol*K. The accuracy of the experimental heat capacities [ Stromsoe E., 1970] is estimated as less than 0.3%.; GT
137.88398.15
143.00 ± 0.79404.15
144.16 ± 0.79409.15
142.06413.15
146.58 ± 0.79419.55
149.26 ± 0.79431.05
147.42433.15
151.60 ± 0.79441.15
152.66453.15
155.88 ± 0.79459.55
162.55 ± 0.79488.25
169.95 ± 0.79520.05
175.97 ± 0.79545.95
181.20 ± 0.79568.45
189.31 ± 0.79603.35

Condensed phase thermochemistry data

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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-328. ± 4.kJ/molAVGN/AAverage of 7 values; Individual data points
Quantity Value Units Method Reference Comment
ΔcH°liquid-2670. ± 20.kJ/molAVGN/AAverage of 10 values; Individual data points
Quantity Value Units Method Reference Comment
S°liquid225.73J/mol*KN/ACounsell, Hales, et al., 1965DH
S°liquid228.0J/mol*KN/AParks, Kelley, et al., 1929Extrapolation below 90 K, 46.02 J/mol*K. Revision of previous data.; DH
S°liquid251.9J/mol*KN/AParks, 1925Extrapolation below 90 K, 73.81 J/mol*K.; DH

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference Comment
176.86298.15Andreoli-Ball, Patterson, et al., 1988DH
176.67298.15Gates, Wood, et al., 1986T = 298.15 to 368.15 K.; DH
177.7298.Korolev, Kukharenko, et al., 1986DH
192.2321.05Naziev, Bashirov, et al., 1986T = 321.05, 349.20, 373.35 K. p = 0.1 MPa. Unsmoothed experimental datum given as 2.5934 kJ/kg*K.; DH
177.18298.15Ogawa and Murakami, 1986DH
175.97298.15Roux-Dexgranges, Grolier, et al., 1986DH
176.69298.15Tanaka, Toyama, et al., 1986DH
177.08298.15Zegers and Somsen, 1984DH
174.3293.15Arutyunyan, Bagdasaryan, et al., 1981T = 293 to 373 K. p = 0.1 MPa. Unsmoothed experimental datum given as 2.351 kJ/kg*K. Cp given from 293.15 to 533.15 for pressure range 10 to 60 MPa.; DH
181.6303.5Griigo'ev, Yanin, et al., 1979T = 303 to 462 K. p = 0.98 bar.; DH
179.5301.2Paz Andrade, Paz, et al., 1970T = 28, 40°C.; DH
177.03298.15Counsell, Hales, et al., 1965T = 11 to 323 K.; DH
189.1323.Swietoslawski and Zielenkiewicz, 1960Mean value 21 to 78°C.; DH
215.5302.6Phillip, 1939DH
183.3298.Trew and Watkins, 1933DH
175.3294.0Parks, 1925T = 90 to 294 K. Value is unsmoothed experimental datum.; DH
180.3303.Willams and Daniels, 1924T = 303 to 343 K. Equation only.; DH
174.5298.von Reis, 1881T = 290 to 390 K.; 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, 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
DRB - Donald R. Burgess, Jr.
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Tboil390.6 ± 0.8KAVGN/AAverage of 137 out of 146 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus188. ± 9.KAVGN/AAverage of 6 values; Individual data points
Quantity Value Units Method Reference Comment
Ttriple184.54KN/AWilhoit, Chao, et al., 1985Uncertainty assigned by TRC = 0.02 K; TRC
Ttriple184.51KN/ACounsell, Hales, et al., 1965, 2Uncertainty assigned by TRC = 0.05 K; TRC
Ttriple183.9KN/AParks, 1925, 2Uncertainty assigned by TRC = 0.2 K; TRC
Quantity Value Units Method Reference Comment
Tc562. ± 2.KAVGN/AAverage of 21 values; Individual data points
Quantity Value Units Method Reference Comment
Pc45. ± 4.barAVGN/AAverage of 10 values; Individual data points
Quantity Value Units Method Reference Comment
Vc0.274l/molN/AGude and Teja, 1995 
Quantity Value Units Method Reference Comment
ρc3.65 ± 0.06mol/lAVGN/AAverage of 7 values; Individual data points
Quantity Value Units Method Reference Comment
ΔvapH°52. ± 3.kJ/molAVGN/AAverage of 15 out of 16 values; Individual data points

Enthalpy of vaporization

ΔvapH (kJ/mol) Temperature (K) Method Reference Comment
43.29390.9N/AMajer and Svoboda, 1985 
46.0372.EBMuñoz and Krähenbühl, 2001Based on data from 357. to 389. K.; AC
38.2423.N/AWormald and Fennell, 2000AC
29.6473.N/AWormald and Fennell, 2000AC
20.8523.N/AWormald and Fennell, 2000AC
49.9330.N/ADejoz, Cruz Burguet, et al., 1995Based on data from 315. to 390. K.; AC
45.3379.N/ASusial and Ortega, 1993Based on data from 364. to 403. K.; AC
45.3387.AStephenson and Malanowski, 1987Based on data from 376. to 399. K.; AC
50.1338.AStephenson and Malanowski, 1987Based on data from 323. to 413. K.; AC
41.9428.AStephenson and Malanowski, 1987Based on data from 413. to 550. K.; AC
51.6236.AStephenson and Malanowski, 1987Based on data from 209. to 251. K.; AC
45.4386.AStephenson and Malanowski, 1987Based on data from 376. to 397. K.; AC
43.8406.AStephenson and Malanowski, 1987Based on data from 391. to 429. K.; AC
41.9430.AStephenson and Malanowski, 1987Based on data from 415. to 501. K.; AC
37.4512.AStephenson and Malanowski, 1987Based on data from 497. to 563. K.; AC
47.2366.EBStephenson and Malanowski, 1987Based on data from 351. to 397. K. See also Ambrose, Counsell, et al., 1970.; AC
49.0344.N/ASachek, Peshchenko, et al., 1982Based on data from 329. to 391. K.; AC
49.5 ± 0.1333.CSvoboda, Veselý, et al., 1973AC
48.6 ± 0.1343.CSvoboda, Veselý, et al., 1973AC
47.5 ± 0.1353.CSvoboda, Veselý, et al., 1973AC
46.4 ± 0.1363.CSvoboda, Veselý, et al., 1973AC
55.0303.N/AWilhoit and Zwolinski, 1973Based on data from 288. to 404. K.; AC
53.0310.DTAKemme and Kreps, 1969Based on data from 295. to 391. K.; AC
47.2 ± 0.1356.CCounsell, Hales, et al., 1965, 2AC
45.4 ± 0.1381.CCounsell, Hales, et al., 1965, 2AC
43.1 ± 0.1391.CCounsell, Hales, et al., 1965, 2AC
42.1434.N/AAmbrose and Townsend, 1963Based on data from 419. to 563. K.; AC
46.6377.EBBiddiscombe, Collerson, et al., 1963Based on data from 362. to 398. K.; AC
48.3352.N/ABrown and Smith, 1959Based on data from 337. to 390. K. See also Boublik, Fried, et al., 1984.; AC
48.3352.N/AKahlbaum, 1898Based on data from 314. to 390. K. See also Boublik, Fried, et al., 1984.; 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 410.
A (kJ/mol) 62.53
α -0.6584
β 0.696
Tc (K) 562.9
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
295.8 to 391.04.546071351.555-93.34Kemme and Kreps, 1969 
391. to 479.4.390311254.502-105.246Hessel and Geiseler, 1965Coefficents calculated by NIST from author's data.
419.34 to 562.984.429211305.001-94.676Ambrose and Townsend, 1963, 2Coefficents calculated by NIST from author's data.
362.36 to 398.844.503931313.878-98.789Biddiscombe, Collerson, et al., 1963, 2Coefficents calculated by NIST from author's data.

Enthalpy of fusion

ΔfusH (kJ/mol) Temperature (K) Reference Comment
9.372184.5Counsell, Hales, et al., 1965DH
9.28183.9Acree, 1991AC
9.280183.9Parks, 1925DH

Entropy of fusion

ΔfusS (J/mol*K) Temperature (K) Reference Comment
50.79184.5Counsell, Hales, et al., 1965DH
50.46183.9Parks, 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, References, Notes

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

Data compiled as indicated in comments:
B - John E. Bartmess
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
RCD - Robert C. Dunbar
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.

Individual Reactions

C4H9O- + Hydrogen cation = 1-Butanol

By formula: C4H9O- + H+ = C4H10O

Quantity Value Units Method Reference Comment
ΔrH°1570. ± 8.4kJ/molCIDCHaas and Harrison, 1993gas phase; Both metastable and 50 eV collision energy.; B
ΔrH°1571. ± 8.8kJ/molG+TSBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
ΔrH°1569. ± 12.kJ/molG+TSBoand, Houriet, et al., 1983gas phase; value altered from reference due to change in acidity scale; B
Quantity Value Units Method Reference Comment
ΔrG°1543. ± 8.8kJ/molH-TSHaas and Harrison, 1993gas phase; Both metastable and 50 eV collision energy.; B
ΔrG°1543. ± 8.4kJ/molIMREBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
ΔrG°1541. ± 12.kJ/molCIDCBoand, Houriet, et al., 1983gas phase; value altered from reference due to change in acidity scale; B

C4H11O+ + 1-Butanol = (C4H11O+ • 1-Butanol)

By formula: C4H11O+ + C4H10O = (C4H11O+ • C4H10O)

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

Quantity Value Units Method Reference Comment
ΔrH°132.kJ/molICRLarson and McMahon, 1982gas 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°129.J/mol*KN/ALarson and McMahon, 1982gas 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°93.3kJ/molICRLarson and McMahon, 1982gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984; M

C3H9Si+ + 1-Butanol = (C3H9Si+ • 1-Butanol)

By formula: C3H9Si+ + C4H10O = (C3H9Si+ • C4H10O)

Quantity Value Units Method Reference Comment
ΔrH°185.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
ΔrS°130.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
124.468.PHPMSWojtyniak and Stone, 1986gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated; M

C3H9Sn+ + 1-Butanol = (C3H9Sn+ • 1-Butanol)

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

Quantity Value Units Method Reference Comment
ΔrH°153.kJ/molPHPMSStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
ΔrS°136.J/mol*KN/AStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
81.6525.PHPMSStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M

CH6N+ + 1-Butanol = (CH6N+ • 1-Butanol)

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

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

Quantity Value Units Method Reference Comment
ΔrH°98.3kJ/molPHPMSMeot-Ner, 1984gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
ΔrS°110.J/mol*KN/AMeot-Ner, 1984gas phase; Entropy change calculated or estimated; M

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
44.4495.PHPMSMeot-Ner, 1984gas phase; Entropy change calculated or estimated; M

Fluorine anion + 1-Butanol = (Fluorine anion • 1-Butanol)

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

Quantity Value Units Method Reference Comment
ΔrH°135. ± 8.4kJ/molIMRELarson and McMahon, 1983gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°108.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
ΔrG°103. ± 8.4kJ/molIMRELarson and McMahon, 1983gas phase; B,M

Chlorine anion + 1-Butanol = (Chlorine anion • 1-Butanol)

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

Quantity Value Units Method Reference Comment
ΔrH°73.6 ± 8.4kJ/molIMRELarson and McMahon, 1984gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°97.1J/mol*KN/ALarson and McMahon, 1984gas phase; switching reaction(Cl-)CH3OH, Entropy change calculated or estimated; Larson and McMahon, 1984, 2; M
Quantity Value Units Method Reference Comment
ΔrG°44.8 ± 8.4kJ/molIMRELarson and McMahon, 1984gas phase; B,M

Sodium ion (1+) + 1-Butanol = (Sodium ion (1+) • 1-Butanol)

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

Quantity Value Units Method Reference Comment
ΔrH°109. ± 5.0kJ/molCIDTRodgers and Armentrout, 1999RCD

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
82.4298.IMREMcMahon and Ohanessian, 2000Anchor alanine=39.89; RCD

Butanal + Hydrogen = 1-Butanol

By formula: C4H8O + H2 = C4H10O

Quantity Value Units Method Reference Comment
ΔrH°-81.88 ± 0.75kJ/molCmWiberg, Crocker, et al., 1991liquid phase; ALS
ΔrH°-70.5 ± 1.3kJ/molChydBuckley and Cox, 1967gas phase; ALS

thiophenoxide anion + 1-Butanol = (thiophenoxide anion • 1-Butanol)

By formula: C6H5S- + C4H10O = (C6H5S- • C4H10O)

Quantity Value Units Method Reference Comment
ΔrH°61.1kJ/molPHPMSSieck and Meot-ner, 1989gas phase; M
Quantity Value Units Method Reference Comment
ΔrS°105.J/mol*KPHPMSSieck and Meot-ner, 1989gas phase; M

Benzene, isocyanato- + 1-Butanol = Carbamic acid, phenyl-, butyl ester

By formula: C7H5NO + C4H10O = C11H15NO2

Quantity Value Units Method Reference Comment
ΔrH°-83.9 ± 4.4kJ/molCmPannone and Macosko, 1987liquid phase; ALS
ΔrH°-105. ± 1.kJ/molCmLovering and Laidler, 1962solid phase; ALS

Fluorine anion + 1-Butanol = C4H9D10FO-

By formula: F- + C4H10O = C4H9D10FO-

Quantity Value Units Method Reference Comment
ΔrG°101. ± 8.4kJ/molIMREWilkinson, Szulejko, et al., 1992gas phase; Reported relative to ROH..F-, 0.5 kcal/mol weaker.; B

Magnesium ion (1+) + 1-Butanol = (Magnesium ion (1+) • 1-Butanol)

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

Quantity Value Units Method Reference Comment
ΔrH°270. ± 20.kJ/molICROperti, Tews, et al., 1988gas phase; switching reaction,Thermochemical ladder(Mg+)CH3OH; M

1-Butanol + Chloridosulfuric acid = Butyl sulfuric acid + Hydrogen chloride

By formula: C4H10O + ClHO3S = C4H10O4S + HCl

Quantity Value Units Method Reference Comment
ΔrH°58. ± 1.kJ/molCmMarkitanova, Barsukov, et al., 1981liquid phase; solvent: Dichloromethane; Sulfation; ALS

1-Butanol + 2-Propenoic acid = 2-Propenoic acid, butyl ester + Water

By formula: C4H10O + C3H4O2 = C7H12O2 + H2O

Quantity Value Units Method Reference Comment
ΔrH°16.kJ/molEqkSelyakova, Vytnov, et al., 1976liquid phase; Heat of esterification 60-180 C; ALS

Acetic acid, butyl ester + Water = Acetic acid + 1-Butanol

By formula: C6H12O2 + H2O = C2H4O2 + C4H10O

Quantity Value Units Method Reference Comment
ΔrH°3.3 ± 0.2kJ/molCmWadso, 1958liquid phase; Heat of hydrolysis; ALS

Maleic anhydride + 1-Butanol = 2-Butenedioic acid (Z)-, monobutyl ester

By formula: C4H2O3 + C4H10O = C8H12O4

Quantity Value Units Method Reference Comment
ΔrH°-39.kJ/molKinMerca, Poraicu, et al., 1978solid phase; solvent: n-Butanol; DTA; ALS

1-Propene, 2-methyl- + 1-Butanol = 1-Tert-butoxybutane

By formula: C4H8 + C4H10O = C8H18O

Quantity Value Units Method Reference Comment
ΔrH°-34.8 ± 2.7kJ/molEqkSharonov, Mishentseva, et al., 1991liquid phase; ALS

Ketene + 1-Butanol = Acetic acid, butyl ester

By formula: C2H2O + C4H10O = C6H12O2

Quantity Value Units Method Reference Comment
ΔrH°-146.9kJ/molCmRice and Greenberg, 1934liquid phase; ALS

Lithium ion (1+) + 1-Butanol = (Lithium ion (1+) • 1-Butanol)

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

Quantity Value Units Method Reference Comment
ΔrH°178. ± 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, References, Notes

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

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

Data compiled as indicated in comments:
B - John E. Bartmess
LL - Sharon G. Lias and Joel F. Liebman
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

Quantity Value Units Method Reference Comment
IE (evaluated)9.99 ± 0.05eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)789.2kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity758.9kJ/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
10.10 ± 0.05EIHolmes and Lossing, 1991LL
9.99 ± 0.05PIPECOShao, Baer, et al., 1988LL
10.64 ± 0.07EIBowen and Maccoll, 1984LBLHLM
10.09 ± 0.02PECocksey, Eland, et al., 1971LLK
10.37PEBaker, Betteridge, et al., 1971LLK
10.37PEBaker, Betteridge, et al., 1971LLK
10.04PIWatanabe, Nakayama, et al., 1962RDSH
10.43PEBenoit and Harrison, 1977Vertical value; LLK
10.44 ± 0.03PEPeel and Willett, 1975Vertical value; LLK
10.37PEKatsumata, Iwai, et al., 1973Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CH3O+11.36 ± 0.06n-C3H7EISelim and Helal, 1981LLK
CH3O+11.46?EILambdin, Tuffly, et al., 1959RDSH
C2H2O+11.23?EILambdin, Tuffly, et al., 1959RDSH
C4H8+10.18 ± 0.05H2OPIPECOShao, Baer, et al., 1988LL
C4H8+10.20 ± 0.10H2OEIBowen and Maccoll, 1984LBLHLM

De-protonation reactions

C4H9O- + Hydrogen cation = 1-Butanol

By formula: C4H9O- + H+ = C4H10O

Quantity Value Units Method Reference Comment
ΔrH°1570. ± 8.4kJ/molCIDCHaas and Harrison, 1993gas phase; Both metastable and 50 eV collision energy.; B
ΔrH°1571. ± 8.8kJ/molG+TSBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
ΔrH°1569. ± 12.kJ/molG+TSBoand, Houriet, et al., 1983gas phase; value altered from reference due to change in acidity scale; B
Quantity Value Units Method Reference Comment
ΔrG°1543. ± 8.8kJ/molH-TSHaas and Harrison, 1993gas phase; Both metastable and 50 eV collision energy.; B
ΔrG°1543. ± 8.4kJ/molIMREBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
ΔrG°1541. ± 12.kJ/molCIDCBoand, Houriet, et al., 1983gas phase; value altered from reference due to change in acidity scale; 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, 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:
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
B - John E. Bartmess
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

CH6N+ + 1-Butanol = (CH6N+ • 1-Butanol)

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

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

Quantity Value Units Method Reference Comment
ΔrH°98.3kJ/molPHPMSMeot-Ner, 1984gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
ΔrS°110.J/mol*KN/AMeot-Ner, 1984gas phase; Entropy change calculated or estimated; M

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
44.4495.PHPMSMeot-Ner, 1984gas phase; Entropy change calculated or estimated; M

C3H9Si+ + 1-Butanol = (C3H9Si+ • 1-Butanol)

By formula: C3H9Si+ + C4H10O = (C3H9Si+ • C4H10O)

Quantity Value Units Method Reference Comment
ΔrH°185.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
ΔrS°130.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
124.468.PHPMSWojtyniak and Stone, 1986gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated; M

C3H9Sn+ + 1-Butanol = (C3H9Sn+ • 1-Butanol)

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

Quantity Value Units Method Reference Comment
ΔrH°153.kJ/molPHPMSStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
ΔrS°136.J/mol*KN/AStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
81.6525.PHPMSStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M

C4H11O+ + 1-Butanol = (C4H11O+ • 1-Butanol)

By formula: C4H11O+ + C4H10O = (C4H11O+ • C4H10O)

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

Quantity Value Units Method Reference Comment
ΔrH°132.kJ/molICRLarson and McMahon, 1982gas 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°129.J/mol*KN/ALarson and McMahon, 1982gas 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°93.3kJ/molICRLarson and McMahon, 1982gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984; M

thiophenoxide anion + 1-Butanol = (thiophenoxide anion • 1-Butanol)

By formula: C6H5S- + C4H10O = (C6H5S- • C4H10O)

Quantity Value Units Method Reference Comment
ΔrH°61.1kJ/molPHPMSSieck and Meot-ner, 1989gas phase; M
Quantity Value Units Method Reference Comment
ΔrS°105.J/mol*KPHPMSSieck and Meot-ner, 1989gas phase; M

Chlorine anion + 1-Butanol = (Chlorine anion • 1-Butanol)

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

Quantity Value Units Method Reference Comment
ΔrH°73.6 ± 8.4kJ/molIMRELarson and McMahon, 1984gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°97.1J/mol*KN/ALarson and McMahon, 1984gas phase; switching reaction(Cl-)CH3OH, Entropy change calculated or estimated; Larson and McMahon, 1984, 2; M
Quantity Value Units Method Reference Comment
ΔrG°44.8 ± 8.4kJ/molIMRELarson and McMahon, 1984gas phase; B,M

Fluorine anion + 1-Butanol = C4H9D10FO-

By formula: F- + C4H10O = C4H9D10FO-

Quantity Value Units Method Reference Comment
ΔrG°101. ± 8.4kJ/molIMREWilkinson, Szulejko, et al., 1992gas phase; Reported relative to ROH..F-, 0.5 kcal/mol weaker.; B

Fluorine anion + 1-Butanol = (Fluorine anion • 1-Butanol)

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

Quantity Value Units Method Reference Comment
ΔrH°135. ± 8.4kJ/molIMRELarson and McMahon, 1983gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°108.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
ΔrG°103. ± 8.4kJ/molIMRELarson and McMahon, 1983gas phase; B,M

Lithium ion (1+) + 1-Butanol = (Lithium ion (1+) • 1-Butanol)

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

Quantity Value Units Method Reference Comment
ΔrH°178. ± 7.9kJ/molCIDTRodgers and Armentrout, 2000RCD

Magnesium ion (1+) + 1-Butanol = (Magnesium ion (1+) • 1-Butanol)

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

Quantity Value Units Method Reference Comment
ΔrH°270. ± 20.kJ/molICROperti, Tews, et al., 1988gas phase; switching reaction,Thermochemical ladder(Mg+)CH3OH; M

Sodium ion (1+) + 1-Butanol = (Sodium ion (1+) • 1-Butanol)

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

Quantity Value Units Method Reference Comment
ΔrH°109. ± 5.0kJ/molCIDTRodgers and Armentrout, 1999RCD

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
82.4298.IMREMcMahon and Ohanessian, 2000Anchor alanine=39.89; RCD

IR Spectrum

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, References, Notes

Data compiled by: Coblentz Society, Inc.

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

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, 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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Notes

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