1-Butanol
- Formula: C4H10O
- Molecular weight: 74.1216
- IUPAC Standard InChIKey: LRHPLDYGYMQRHN-UHFFFAOYSA-N
- CAS Registry Number: 71-36-3
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Other names: Butyl alcohol; n-Butan-1-ol; n-Butanol; n-Butyl alcohol; Butyl hydroxide; CCS 203; Hemostyp; Methylolpropane; Propylcarbinol; n-C4H9OH; Butanol; Butan-1-ol; 1-Hydroxybutane; Alcool butylique; Butanolo; Butylowy alkohol; Butyric alcohol; Propylmethanol; Butanolen; 1-Butyl alcohol; Rcra waste number U031; Butanol-1; NSC 62782
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Gas phase thermochemistry data
Go To: Top, 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 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/mol | AVG | N/A | Average of 13 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
S°gas | 361.98 | J/mol*K | N/A | Chao J., 1986 | Other 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 |
---|---|---|---|
42.54 | 50. | Thermodynamics Research Center, 1997 | p=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 |
58.33 | 100. | ||
70.10 | 150. | ||
81.28 | 200. | ||
100.68 | 273.15 | ||
108.03 ± 0.25 | 298.15 | ||
108.58 | 300. | ||
138.16 | 400. | ||
164.42 | 500. | ||
186.38 | 600. | ||
204.83 | 700. | ||
220.56 | 800. | ||
234.15 | 900. | ||
245.93 | 1000. | ||
256.18 | 1100. | ||
265.10 | 1200. | ||
272.86 | 1300. | ||
279.63 | 1400. | ||
285.54 | 1500. | ||
297.3 | 1750. | ||
305.8 | 2000. | ||
312.2 | 2250. | ||
316.9 | 2500. | ||
320.5 | 2750. | ||
323.2 | 3000. |
Constant pressure heat capacity of gas
Cp,gas (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
140.93 ± 0.79 | 395.25 | Stromsoe E., 1970 | Ideal gas heat capacities are given by [ Stromsoe E., 1970] as a linear function Cp=f1*(a+bT). This expression approximates the experimental values with the average deviation of 0.79 J/mol*K. The accuracy of the experimental heat capacities [ Stromsoe E., 1970] is estimated as less than 0.3%.; GT |
137.88 | 398.15 | ||
143.00 ± 0.79 | 404.15 | ||
144.16 ± 0.79 | 409.15 | ||
142.06 | 413.15 | ||
146.58 ± 0.79 | 419.55 | ||
149.26 ± 0.79 | 431.05 | ||
147.42 | 433.15 | ||
151.60 ± 0.79 | 441.15 | ||
152.66 | 453.15 | ||
155.88 ± 0.79 | 459.55 | ||
162.55 ± 0.79 | 488.25 | ||
169.95 ± 0.79 | 520.05 | ||
175.97 ± 0.79 | 545.95 | ||
181.20 ± 0.79 | 568.45 | ||
189.31 ± 0.79 | 603.35 |
Reaction thermochemistry data
Go To: Top, Gas phase 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 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- + =
By formula: C4H9O- + H+ = C4H10O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 1570. ± 8.4 | kJ/mol | CIDC | Haas and Harrison, 1993 | gas phase; Both metastable and 50 eV collision energy.; B |
ΔrH° | 1571. ± 8.8 | kJ/mol | G+TS | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale; B |
ΔrH° | 1569. ± 12. | kJ/mol | G+TS | Boand, Houriet, et al., 1983 | gas phase; value altered from reference due to change in acidity scale; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1543. ± 8.8 | kJ/mol | H-TS | Haas and Harrison, 1993 | gas phase; Both metastable and 50 eV collision energy.; B |
ΔrG° | 1543. ± 8.4 | kJ/mol | IMRE | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale; B |
ΔrG° | 1541. ± 12. | kJ/mol | CIDC | Boand, Houriet, et al., 1983 | gas phase; value altered from reference due to change in acidity scale; B |
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/mol | ICR | Larson and McMahon, 1982 | gas 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*K | N/A | Larson and McMahon, 1982 | gas 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° | 93.3 | kJ/mol | ICR | Larson and McMahon, 1982 | gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984; M |
By formula: C3H9Si+ + C4H10O = (C3H9Si+ • C4H10O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 185. | kJ/mol | PHPMS | Wojtyniak and Stone, 1986 | gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 130. | J/mol*K | N/A | Wojtyniak and Stone, 1986 | gas 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. | PHPMS | Wojtyniak and Stone, 1986 | gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated; M |
By formula: C3H9Sn+ + C4H10O = (C3H9Sn+ • C4H10O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 153. | kJ/mol | PHPMS | Stone and Splinter, 1984 | gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 136. | J/mol*K | N/A | Stone and Splinter, 1984 | gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
81.6 | 525. | PHPMS | Stone and Splinter, 1984 | gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M |
By formula: CH6N+ + C4H10O = (CH6N+ • C4H10O)
Bond type: Hydrogen bonds of the type NH+-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 98.3 | kJ/mol | PHPMS | Meot-Ner, 1984 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 110. | J/mol*K | N/A | Meot-Ner, 1984 | gas phase; Entropy change calculated or estimated; M |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
44.4 | 495. | PHPMS | Meot-Ner, 1984 | gas phase; Entropy change calculated or estimated; M |
By formula: F- + C4H10O = (F- • C4H10O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 135. ± 8.4 | kJ/mol | IMRE | Larson and McMahon, 1983 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 108. | J/mol*K | N/A | Larson and McMahon, 1983 | gas phase; switching reaction(F-)H2O, Entropy change calculated or estimated; Arshadi, Yamdagni, et al., 1970; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 103. ± 8.4 | kJ/mol | IMRE | Larson and McMahon, 1983 | gas phase; B,M |
By formula: Cl- + C4H10O = (Cl- • C4H10O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 73.6 ± 8.4 | kJ/mol | IMRE | Larson and McMahon, 1984 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 97.1 | J/mol*K | N/A | Larson and McMahon, 1984 | gas 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 ± 8.4 | kJ/mol | IMRE | Larson and McMahon, 1984 | gas phase; B,M |
By formula: Na+ + C4H10O = (Na+ • C4H10O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 109. ± 5.0 | kJ/mol | CIDT | Rodgers and Armentrout, 1999 | RCD |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
82.4 | 298. | IMRE | McMahon and Ohanessian, 2000 | Anchor alanine=39.89; RCD |
By formula: C4H8O + H2 = C4H10O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -81.88 ± 0.75 | kJ/mol | Cm | Wiberg, Crocker, et al., 1991 | liquid phase; ALS |
ΔrH° | -70.5 ± 1.3 | kJ/mol | Chyd | Buckley and Cox, 1967 | gas phase; ALS |
By formula: C6H5S- + C4H10O = (C6H5S- • C4H10O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 61.1 | kJ/mol | PHPMS | Sieck and Meot-ner, 1989 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 105. | J/mol*K | PHPMS | Sieck and Meot-ner, 1989 | gas phase; M |
By formula: C7H5NO + C4H10O = C11H15NO2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -83.9 ± 4.4 | kJ/mol | Cm | Pannone and Macosko, 1987 | liquid phase; ALS |
ΔrH° | -105. ± 1. | kJ/mol | Cm | Lovering and Laidler, 1962 | solid phase; ALS |
+
= C4H9D10FO-
By formula: F- + C4H10O = C4H9D10FO-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 101. ± 8.4 | kJ/mol | IMRE | Wilkinson, Szulejko, et al., 1992 | gas phase; Reported relative to ROH..F-, 0.5 kcal/mol weaker.; B |
By formula: Mg+ + C4H10O = (Mg+ • C4H10O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 270. ± 20. | kJ/mol | ICR | Operti, Tews, et al., 1988 | gas phase; switching reaction,Thermochemical ladder(Mg+)CH3OH; M |
By formula: C4H10O + ClHO3S = C4H10O4S + HCl
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 58. ± 1. | kJ/mol | Cm | Markitanova, Barsukov, et al., 1981 | liquid phase; solvent: Dichloromethane; Sulfation; ALS |
By formula: C4H10O + C3H4O2 = C7H12O2 + H2O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 16. | kJ/mol | Eqk | Selyakova, Vytnov, et al., 1976 | liquid phase; Heat of esterification 60-180 C; ALS |
By formula: C6H12O2 + H2O = C2H4O2 + C4H10O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 3.3 ± 0.2 | kJ/mol | Cm | Wadso, 1958 | liquid phase; Heat of hydrolysis; ALS |
By formula: C4H2O3 + C4H10O = C8H12O4
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -39. | kJ/mol | Kin | Merca, Poraicu, et al., 1978 | solid phase; solvent: n-Butanol; DTA; ALS |
By formula: C4H8 + C4H10O = C8H18O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -34.8 ± 2.7 | kJ/mol | Eqk | Sharonov, Mishentseva, et al., 1991 | liquid phase; ALS |
By formula: C2H2O + C4H10O = C6H12O2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -146.9 | kJ/mol | Cm | Rice and Greenberg, 1934 | liquid phase; ALS |
By formula: Li+ + C4H10O = (Li+ • C4H10O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 178. ± 7.9 | kJ/mol | CIDT | Rodgers and Armentrout, 2000 | RCD |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
L - Sharon G. Lias
Data compiled as indicated in comments:
B - John E. Bartmess
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 ± 0.05 | eV | N/A | N/A | L |
Quantity | Value | Units | Method | Reference | Comment |
Proton affinity (review) | 789.2 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
Quantity | Value | Units | Method | Reference | Comment |
Gas basicity | 758.9 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
10.10 ± 0.05 | EI | Holmes and Lossing, 1991 | LL |
9.99 ± 0.05 | PIPECO | Shao, Baer, et al., 1988 | LL |
10.64 ± 0.07 | EI | Bowen and Maccoll, 1984 | LBLHLM |
10.09 ± 0.02 | PE | Cocksey, Eland, et al., 1971 | LLK |
10.37 | PE | Baker, Betteridge, et al., 1971 | LLK |
10.37 | PE | Baker, Betteridge, et al., 1971 | LLK |
10.04 | PI | Watanabe, Nakayama, et al., 1962 | RDSH |
10.43 | PE | Benoit and Harrison, 1977 | Vertical value; LLK |
10.44 ± 0.03 | PE | Peel and Willett, 1975 | Vertical value; LLK |
10.37 | PE | Katsumata, Iwai, et al., 1973 | Vertical value; LLK |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
CH3O+ | 11.36 ± 0.06 | n-C3H7 | EI | Selim and Helal, 1981 | LLK |
CH3O+ | 11.46 | ? | EI | Lambdin, Tuffly, et al., 1959 | RDSH |
C2H2O+ | 11.23 | ? | EI | Lambdin, Tuffly, et al., 1959 | RDSH |
C4H8+ | 10.18 ± 0.05 | H2O | PIPECO | Shao, Baer, et al., 1988 | LL |
C4H8+ | 10.20 ± 0.10 | H2O | EI | Bowen and Maccoll, 1984 | LBLHLM |
De-protonation reactions
C4H9O- + =
By formula: C4H9O- + H+ = C4H10O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 1570. ± 8.4 | kJ/mol | CIDC | Haas and Harrison, 1993 | gas phase; Both metastable and 50 eV collision energy.; B |
ΔrH° | 1571. ± 8.8 | kJ/mol | G+TS | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale; B |
ΔrH° | 1569. ± 12. | kJ/mol | G+TS | Boand, Houriet, et al., 1983 | gas phase; value altered from reference due to change in acidity scale; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1543. ± 8.8 | kJ/mol | H-TS | Haas and Harrison, 1993 | gas phase; Both metastable and 50 eV collision energy.; B |
ΔrG° | 1543. ± 8.4 | kJ/mol | IMRE | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale; B |
ΔrG° | 1541. ± 12. | kJ/mol | CIDC | Boand, Houriet, et al., 1983 | gas phase; value altered from reference due to change in acidity scale; B |
Ion clustering data
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled 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
By formula: CH6N+ + C4H10O = (CH6N+ • C4H10O)
Bond type: Hydrogen bonds of the type NH+-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 98.3 | kJ/mol | PHPMS | Meot-Ner, 1984 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 110. | J/mol*K | N/A | Meot-Ner, 1984 | gas phase; Entropy change calculated or estimated; M |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
44.4 | 495. | PHPMS | Meot-Ner, 1984 | gas phase; Entropy change calculated or estimated; M |
By formula: C3H9Si+ + C4H10O = (C3H9Si+ • C4H10O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 185. | kJ/mol | PHPMS | Wojtyniak and Stone, 1986 | gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 130. | J/mol*K | N/A | Wojtyniak and Stone, 1986 | gas 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. | PHPMS | Wojtyniak and Stone, 1986 | gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated; M |
By formula: C3H9Sn+ + C4H10O = (C3H9Sn+ • C4H10O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 153. | kJ/mol | PHPMS | Stone and Splinter, 1984 | gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 136. | J/mol*K | N/A | Stone and Splinter, 1984 | gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
81.6 | 525. | PHPMS | Stone and Splinter, 1984 | gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M |
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/mol | ICR | Larson and McMahon, 1982 | gas 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*K | N/A | Larson and McMahon, 1982 | gas 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° | 93.3 | kJ/mol | ICR | Larson and McMahon, 1982 | gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984; M |
By formula: C6H5S- + C4H10O = (C6H5S- • C4H10O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 61.1 | kJ/mol | PHPMS | Sieck and Meot-ner, 1989 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 105. | J/mol*K | PHPMS | Sieck and Meot-ner, 1989 | gas phase; M |
By formula: Cl- + C4H10O = (Cl- • C4H10O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 73.6 ± 8.4 | kJ/mol | IMRE | Larson and McMahon, 1984 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 97.1 | J/mol*K | N/A | Larson and McMahon, 1984 | gas 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 ± 8.4 | kJ/mol | IMRE | Larson and McMahon, 1984 | gas phase; B,M |
+
= C4H9D10FO-
By formula: F- + C4H10O = C4H9D10FO-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 101. ± 8.4 | kJ/mol | IMRE | Wilkinson, Szulejko, et al., 1992 | gas phase; Reported relative to ROH..F-, 0.5 kcal/mol weaker.; B |
By formula: F- + C4H10O = (F- • C4H10O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 135. ± 8.4 | kJ/mol | IMRE | Larson and McMahon, 1983 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 108. | J/mol*K | N/A | Larson and McMahon, 1983 | gas phase; switching reaction(F-)H2O, Entropy change calculated or estimated; Arshadi, Yamdagni, et al., 1970; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 103. ± 8.4 | kJ/mol | IMRE | Larson and McMahon, 1983 | gas phase; B,M |
By formula: Li+ + C4H10O = (Li+ • C4H10O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 178. ± 7.9 | kJ/mol | CIDT | Rodgers and Armentrout, 2000 | RCD |
By formula: Mg+ + C4H10O = (Mg+ • C4H10O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 270. ± 20. | kJ/mol | ICR | Operti, Tews, et al., 1988 | gas phase; switching reaction,Thermochemical ladder(Mg+)CH3OH; M |
By formula: Na+ + C4H10O = (Na+ • C4H10O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 109. ± 5.0 | kJ/mol | CIDT | Rodgers and Armentrout, 1999 | RCD |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
82.4 | 298. | IMRE | McMahon and Ohanessian, 2000 | Anchor alanine=39.89; RCD |
IR Spectrum
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), References, Notes
Data compiled by: Coblentz Society, Inc.
- LIQUID (NEAT); PERKIN-ELMER 521 (GRATING); DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 4 cm-1 resolution
- SOLUTION (0.5% IN CCl4 FOR 3800-1330, 0.5% IN CS2 FOR 1330-400 CM-1); DOW KBr FOREPRISM-GRATING; DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 4 cm-1 resolution
- SOLUTION (10% IN CCl4 FOR 3800-1300, 10% IN CS2 FOR 1300-650, 10% IN CCl4 FOR 650-240 CM-1) VERSUS SOLVENT; PERKIN-ELMER 521 (GRATING); DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 4 cm-1 resolution
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
- gas; IFS66V (Bruker); 3-Term B-H Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm-1 resolution - gas; IFS66V (Bruker); Boxcar Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm-1 resolution - gas; IFS66V (Bruker); Happ Genzel Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm-1 resolution - gas; IFS66V (Bruker); NB Strong Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm-1 resolution - gas; IFS66V (Bruker); Triangular Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm-1 resolution
Mass spectrum (electron ionization)
Go To: Top, Gas 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 by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Spectrum
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Additional Data
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Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
---|---|
Origin | NIST Mass Spectrometry Data Center, 1994 |
NIST MS number | 133176 |
References
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
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Notes
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), References
- Symbols used in this document:
AE Appearance energy Cp,gas Constant pressure heat capacity of gas IE (evaluated) Recommended ionization energy S°gas Entropy of gas at standard conditions T Temperature ΔfH°gas Enthalpy of formation of gas at standard conditions ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions ΔrS° Entropy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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