3-Pentanone
- Formula: C5H10O
- Molecular weight: 86.1323
- IUPAC Standard InChIKey: FDPIMTJIUBPUKL-UHFFFAOYSA-N
- CAS Registry Number: 96-22-0
- 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: Diethyl ketone; 1,3-Dimethylacetone; DEK; Ethyl ketone; Metacetone; Methacetone; Propione; (C2H5)2CO; Ethyl propionyl; Pentan-3-one; Diethylcetone; Pentanone-3; UN 1156; Dimethylacetone; NSC 8653
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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), 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
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°gas | -253.4 ± 0.9 | kJ/mol | Ccb | Gerasimov and Gubareva, 1985 | The hf_gas reanalyzed by ALS; ALS |
ΔfH°gas | -257.95 ± 0.84 | kJ/mol | Ccb | Harrop, Head, et al., 1970 | ALS |
ΔfH°gas | -260.5 ± 1.6 | kJ/mol | Eqk | Buckley and Herington, 1965 | Reanalyzed by Cox and Pilcher, 1970, Original value = -258.7 kJ/mol; ALS |
Constant pressure heat capacity of gas
Cp,gas (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
146.31 | 364.15 | Hales J.L., 1967 | Experimental data [ Vilcu R., 1975] differ substantially from data selected here. Their correctness seems to be doubtful (see [ Kabo G.J., 1995]).; GT |
151.38 | 383.15 | ||
156.77 | 403.15 | ||
162.13 | 423.15 | ||
168.70 | 448.15 | ||
175.14 | 473.15 |
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), References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°liquid | -296.51 ± 0.83 | kJ/mol | Ccb | Harrop, Head, et al., 1970 | ALS |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°liquid | -3104.7 ± 0.9 | kJ/mol | Ccb | Gerasimov and Gubareva, 1985 | The hf_gas reanalyzed by ALS; Corresponding ΔfHºliquid = -292.0 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
ΔcH°liquid | -3100.2 ± 1.0 | kJ/mol | Ccb | Harrop, Head, et al., 1970 | Corresponding ΔfHºliquid = -296.51 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
Quantity | Value | Units | Method | Reference | Comment |
S°liquid | 266.0 | J/mol*K | N/A | Andon, Counsell, et al., 1968 | DH |
Constant pressure heat capacity of liquid
Cp,liquid (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
196.4 | 298.15 | Baglay, Gurariy, et al., 1988 | T = 270 to 340 K. Unsmoothed experimental datum.; DH |
195.7 | 298.15 | Baglai, Baev, et al., 1984 | T = 273 to 334 K. Cp(liq) = -1.85557 + 0.025782T - 4.0x10-5T2 kJ/kg*K (273 to 335 K).; DH |
190.30 | 298.15 | Grolier and Benson, 1984 | DH |
190.0 | 298.15 | Saluja, Peacock, et al., 1979 | DH |
200.7 | 298.15 | Harrop, Head, et al., 1970 | DH |
190.9 | 298.15 | Andon, Counsell, et al., 1968 | T = 10 to 320 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, Mass spectrum (electron ionization), References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled as indicated in comments:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
BS - Robert L. Brown and Stephen E. Stein
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos
DH - Eugene S. Domalski and Elizabeth D. Hearing
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 375. ± 1. | K | AVG | N/A | Average of 53 out of 54 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 234.15 | K | N/A | Collerson, Counsell, et al., 1965 | Uncertainty assigned by TRC = 0.02 K; TRC |
Tfus | 234.18 | K | N/A | Collerson, Counsell, et al., 1965 | Uncertainty assigned by TRC = 0.01 K; TRC |
Tfus | 233.35 | K | N/A | Timmermans, 1952 | Uncertainty assigned by TRC = 0.4 K; TRC |
Tfus | 231.2 | K | N/A | Timmermans, 1927 | Uncertainty assigned by TRC = 1.5 K; TRC |
Tfus | 231.15 | K | N/A | Timmermans and Mattaar, 1921 | Uncertainty assigned by TRC = 0.5 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Ttriple | 234.16 | K | N/A | Andon, Counsell, et al., 1968, 2 | Crystal phase 1 phase; Uncertainty assigned by TRC = 0.03 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Tc | 561.5 | K | N/A | Majer and Svoboda, 1985 | |
Tc | 561.46 | K | N/A | Ambrose, Broderick, et al., 1974 | Uncertainty assigned by TRC = 0.2 K; TRC |
Tc | 560.9 | K | N/A | Kobe, Crawford, et al., 1955 | Uncertainty assigned by TRC = 0.56 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Pc | 37.29 | bar | N/A | Ambrose, Broderick, et al., 1974 | Uncertainty assigned by TRC = 0.10 bar; TRC |
Pc | 37.40 | bar | N/A | Kobe, Crawford, et al., 1955 | Uncertainty assigned by TRC = 0.414 bar; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ρc | 2.97 | mol/l | N/A | Kobe, Crawford, et al., 1955 | Uncertainty assigned by TRC = 0.35 mol/l; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 38.68 | kJ/mol | N/A | Majer and Svoboda, 1985 | |
ΔvapH° | 38.52 | kJ/mol | V | Uchytilova, Majer, et al., 1983 | ALS |
ΔvapH° | 38.5 | kJ/mol | C | Uchytilova, Majer, et al., 1983 | AC |
ΔvapH° | 38.7 ± 0.3 | kJ/mol | GCC | Saluja, Peacock, et al., 1979 | AC |
ΔvapH° | 38.6 | kJ/mol | N/A | Ambrose, Ellender, et al., 1975 | AC |
Enthalpy of vaporization
ΔvapH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
33.45 | 375.2 | N/A | Majer and Svoboda, 1985 | |
35.9 ± 0.2 | 332. | N/A | Baglay, Gurariy, et al., 1988 | Based on data from 290. to 375. K.; AC |
36.6 | 344. | A | Stephenson and Malanowski, 1987 | Based on data from 329. to 426. K.; AC |
33.7 | 436. | A | Stephenson and Malanowski, 1987 | Based on data from 421. to 502. K.; AC |
33.3 | 509. | A | Stephenson and Malanowski, 1987 | Based on data from 494. to 561. K.; AC |
36.6 | 344. | A,GS,EB | Stephenson and Malanowski, 1987 | Based on data from 329. to 384. K. See also Ambrose, Ellender, et al., 1975.; AC |
36.1 ± 0.1 | 335. | C | Hales, Lees, et al., 1967 | AC |
34.9 ± 0.1 | 354. | C | Hales, Lees, et al., 1967 | AC |
33.5 ± 0.1 | 375. | C | Hales, Lees, et al., 1967 | AC |
36.9 | 303. | N/A | Rintelen, Saylor, et al., 1937 | Based on data from 283. to 323. K.; AC |
Enthalpy of vaporization
ΔvapH =
A exp(-βTr) (1 − Tr)β
ΔvapH =
Enthalpy of vaporization (at saturation pressure)
(kJ/mol)
Tr = reduced temperature (T / Tc)
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Temperature (K) | A (kJ/mol) | β | Tc (K) | Reference | Comment |
---|---|---|---|---|---|
298. to 375. | 56.13 | 0.2923 | 561.5 | Majer 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 |
---|---|---|---|---|---|
329.69 to 384.5 | 4.14917 | 1309.653 | -59.032 | Collerson, Counsell, et al., 1965, 2 | |
309.51 to 374.8 | 2.86542 | 716.17 | -125.978 | Dreisbach and Shrader, 1949 | Coefficents calculated by NIST from author's data. |
Enthalpy of fusion
ΔfusH (kJ/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
11.59 | 234.2 | Acree, 1991 | AC |
Enthalpy of phase transition
ΔHtrs (kJ/mol) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|---|
0.1109 | 118.5 | crystaline, III | crystaline, II | Andon, Counsell, et al., 1968 | DH |
0.0096 | 180. | crystaline, II | crystaline, I | Andon, Counsell, et al., 1968 | DH |
11.594 | 234.16 | crystaline, I | liquid | Andon, Counsell, et al., 1968 | DH |
Entropy of phase transition
ΔStrs (J/mol*K) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|---|
0.96 | 118.5 | crystaline, III | crystaline, II | Andon, Counsell, et al., 1968 | DH |
0.04 | 180. | crystaline, II | crystaline, I | Andon, Counsell, et al., 1968 | DH |
49.51 | 234.16 | crystaline, I | liquid | Andon, Counsell, et al., 1968 | DH |
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), 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
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
By formula: C5H11O+ + C5H10O = (C5H11O+ • C5H10O)
Bond type: Hydrogen bonds of the type OH-O between organics
Bond type: Hydrogen bonds between protonated and neutral organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 131. | kJ/mol | PHPMS | Meot-Ner (Mautner), Sieck, et al., 1994 | gas phase; M |
ΔrH° | 121. | kJ/mol | PHPMS | Szulejko and McMahon, 1991 | gas phase; M |
ΔrH° | 126. | 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, Keesee and Castleman, 1986; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 149. | J/mol*K | PHPMS | Meot-Ner (Mautner), Sieck, et al., 1994 | gas phase; M |
ΔrS° | 141. | J/mol*K | PHPMS | Szulejko and McMahon, 1991 | gas phase; M |
ΔrS° | 131. | 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, Keesee and Castleman, 1986; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 87.4 | 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, Keesee and Castleman, 1986; M |
By formula: C3H9Sn+ + C5H10O = (C3H9Sn+ • C5H10O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 165. | 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° | 132. | 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 |
---|---|---|---|---|
95.8 | 525. | PHPMS | Stone and Splinter, 1984 | gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M |
By formula: CH6N+ + C5H10O = (CH6N+ • C5H10O)
Bond type: Hydrogen bonds of the type NH+-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 108. | 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 |
---|---|---|---|---|
49.4 | 549. | PHPMS | Meot-Ner, 1984 | gas phase; Entropy change calculated or estimated; M |
By formula: Cl- + C5H10O = (Cl- • C5H10O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 59.0 ± 8.4 | kJ/mol | IMRE | Larson and McMahon, 1984 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 82.0 | J/mol*K | N/A | Larson and McMahon, 1984 | gas phase; switching reaction(Cl-)(CH3)2CO, Entropy change calculated or estimated; Larson and McMahon, 1984, 2; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 34. ± 8.4 | kJ/mol | IMRE | Larson and McMahon, 1984 | gas phase; B,M |
(CAS Reg. No. 117951-42-5 • 4294967295) + = CAS Reg. No. 117951-42-5
By formula: (CAS Reg. No. 117951-42-5 • 4294967295C5H10O) + C5H10O = CAS Reg. No. 117951-42-5
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 175. ± 8.8 | kJ/mol | N/A | Haas and Harrison, 1993 | gas phase; Both metastable and 50 eV collision energy.; B |
ΔrH° | 173. ± 12. | kJ/mol | Ther | Boand, Houriet, et al., 1983 | gas phase; value altered from reference due to change in acidity scale; B |
C5H9O- + =
By formula: C5H9O- + H+ = C5H10O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 1542. ± 9.2 | kJ/mol | G+TS | Cumming and Kebarle, 1978 | gas phase; B |
ΔrH° | 1518. ± 9.6 | kJ/mol | D-EA | Zimmerman, Reed, et al., 1977 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1512. ± 8.4 | kJ/mol | IMRE | Cumming and Kebarle, 1978 | gas phase; B |
By formula: C3H10N+ + C5H10O = (C3H10N+ • C5H10O)
Bond type: Hydrogen bonds of the type NH+-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 81.6 | kJ/mol | PHPMS | Meot-Ner (Mautner), 1983 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 123. | J/mol*K | PHPMS | Meot-Ner (Mautner), 1983 | gas phase; M |
By formula: NO- + C5H10O = (NO- • C5H10O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 179. | kJ/mol | ICR | Reents and Freiser, 1981 | gas phase; switching reaction,Thermochemical ladder(NO+)C2H5OH, Entropy change calculated or estimated; Farid and McMahon, 1978; M |
By formula: H2 + C5H10O = C5H12O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -56.74 | kJ/mol | Eqk | Buckley and Herington, 1965 | gas phase; ALS |
By formula: C5H12O = H2 + C5H10O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 56.74 | kJ/mol | Eqk | Buckley and Herington, 1965 | gas phase; ALS |
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), 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 C5H10O+ (ion structure unspecified)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
IE (evaluated) | 9.31 ± 0.02 | eV | N/A | N/A | L |
Quantity | Value | Units | Method | Reference | Comment |
Proton affinity (review) | 836.8 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
Quantity | Value | Units | Method | Reference | Comment |
Gas basicity | 807. | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
Gas basicity at 298K
Gas basicity (review) (kJ/mol) | Reference | Comment |
---|---|---|
803.8 ± 0.3 | Decouzon, Gal, et al., 1996 | T = 338K; MM |
802.6 | Decouzon, Gal, et al., 1996 | T = T(eff) = 430K; MM |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
9.31 | PI | Traeger, 1985 | LBLHLM |
9.30 | EI | Holmes, Fingas, et al., 1981 | LLK |
9.22 ± 0.02 | PE | Ashmore and Burgess, 1978 | LLK |
9.309 ± 0.005 | PE | Hernandez, Masclet, et al., 1977 | LLK |
9.31 ± 0.01 | PE | Mouvier and Hernandez, 1975 | LLK |
9.37 ± 0.03 | EI | Mouvier and Hernandez, 1975 | LLK |
9.31 ± 0.02 | PE | Cocksey, Eland, et al., 1971 | LLK |
9.32 ± 0.01 | PI | Watanabe, Nakayama, et al., 1962 | RDSH |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
C2H5+ | 13.04 | ? | EI | Potzinger and Bunau, 1969 | RDSH |
C3H5O+ | 9.81 | C2H5 | PI | Traeger, 1985 | LBLHLM |
C3H5O+ | 10.10 | ? | EI | Mouvier and Hernandez, 1975 | LLK |
De-protonation reactions
C5H9O- + =
By formula: C5H9O- + H+ = C5H10O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 1542. ± 9.2 | kJ/mol | G+TS | Cumming and Kebarle, 1978 | gas phase; B |
ΔrH° | 1518. ± 9.6 | kJ/mol | D-EA | Zimmerman, Reed, et al., 1977 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1512. ± 8.4 | kJ/mol | IMRE | Cumming and Kebarle, 1978 | gas phase; 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), 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
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+ + C5H10O = (CH6N+ • C5H10O)
Bond type: Hydrogen bonds of the type NH+-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 108. | 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 |
---|---|---|---|---|
49.4 | 549. | PHPMS | Meot-Ner, 1984 | gas phase; Entropy change calculated or estimated; M |
By formula: C3H9Sn+ + C5H10O = (C3H9Sn+ • C5H10O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 165. | 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° | 132. | 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 |
---|---|---|---|---|
95.8 | 525. | PHPMS | Stone and Splinter, 1984 | gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M |
By formula: C3H10N+ + C5H10O = (C3H10N+ • C5H10O)
Bond type: Hydrogen bonds of the type NH+-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 81.6 | kJ/mol | PHPMS | Meot-Ner (Mautner), 1983 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 123. | J/mol*K | PHPMS | Meot-Ner (Mautner), 1983 | gas phase; M |
By formula: C5H11O+ + C5H10O = (C5H11O+ • C5H10O)
Bond type: Hydrogen bonds of the type OH-O between organics
Bond type: Hydrogen bonds between protonated and neutral organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 131. | kJ/mol | PHPMS | Meot-Ner (Mautner), Sieck, et al., 1994 | gas phase; M |
ΔrH° | 121. | kJ/mol | PHPMS | Szulejko and McMahon, 1991 | gas phase; M |
ΔrH° | 126. | 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, Keesee and Castleman, 1986; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 149. | J/mol*K | PHPMS | Meot-Ner (Mautner), Sieck, et al., 1994 | gas phase; M |
ΔrS° | 141. | J/mol*K | PHPMS | Szulejko and McMahon, 1991 | gas phase; M |
ΔrS° | 131. | 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, Keesee and Castleman, 1986; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 87.4 | 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, Keesee and Castleman, 1986; M |
By formula: Cl- + C5H10O = (Cl- • C5H10O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 59.0 ± 8.4 | kJ/mol | IMRE | Larson and McMahon, 1984 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 82.0 | J/mol*K | N/A | Larson and McMahon, 1984 | gas phase; switching reaction(Cl-)(CH3)2CO, Entropy change calculated or estimated; Larson and McMahon, 1984, 2; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 34. ± 8.4 | kJ/mol | IMRE | Larson and McMahon, 1984 | gas phase; B,M |
By formula: NO- + C5H10O = (NO- • C5H10O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 179. | kJ/mol | ICR | Reents and Freiser, 1981 | gas phase; switching reaction,Thermochemical ladder(NO+)C2H5OH, Entropy change calculated or estimated; Farid and McMahon, 1978; M |
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), References, Notes
Data compiled by: Coblentz Society, Inc.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Mass spectrum (electron ionization)
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, 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 | Japan AIST/NIMC Database- Spectrum MS-NW- 749 |
NIST MS number | 227750 |
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), Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Gerasimov and Gubareva, 1985
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Physical chemical properties of vitamin A precursor ketones,
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Hales J.L., 1967
Hales J.L.,
Thermodynamic properties of organic oxygen compounds. Part 18. Vapor heat capacities and heats of vaporization of ethyl ketone, ethyl propyl ketone, methyl isopropyl ketone, and methyl phenyl ether,
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Andon, R.J.L.; Counsell, J.F.; Martin, J.F.,
Thermodynamic properties of organic oxygen compounds. Part XX. The low-temperature heat capacity and entropy of C4 and C5 ketones,
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Physical properties of compounds used in vitamin synthesis,
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Thermodynamic properties of binary mixtures containing ketones. VIII. Heat capacities and volumes of some n-alkanone + n-alkane mixtures at 298.15 K,
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The Critical Temperatures and Pressures of Thirty Organic Compounds,
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Critical Properties and Vapor Pressures of Some Ketones,
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Uchytilova, Majer, et al., 1983
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Enthalpies of vaporization and cohesive enrgies for seven aliphatic ketones,
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Thermodynamic properties of organic oxygen compounds XXXVIII. Vapour pressures of some aliphatic ketones,
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The Densities and Vapor Pressures of Some Alkylbenzenes, Aliphatic Ketones and n-Amyl Chloride 1,
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Collerson, R.R.; Counsell, J.F.; Handley, R.; Martin, J.F.; Sprake, C.H.S.,
Thermodynamic Properties of Organic Oxygen Compounds. Part XV. Purification and Vapour Pressures of Some Ketones and Ethers,
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Dreisbach and Shrader, 1949
Dreisbach, R.R.; Shrader, S.A.,
Vapor Pressure--Temperature Data on Some Organic Compounds,
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Acree, 1991
Acree, William E.,
Thermodynamic properties of organic compounds: enthalpy of fusion and melting point temperature compilation,
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Szulejko and McMahon, 1991
Szulejko, J.E.; McMahon, T.B.,
A Pulsed Electron Beam, Variable Temperature, High Pressure Mass Spectrometric Reevaluation of the Proton Affinity Difference Between 2-Methylpropene and Ammonia,
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. [all data]
Larson and McMahon, 1982
Larson, J.W.; McMahon, T.B.,
Formation, Thermochemistry, and Relative Stabilities of Proton - Bound dimers of Oxygen n - Donor Bases from Ion Cyclotron Resonance Solvent - Exchange Equilibria Measurements,
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Grimsrud and Kebarle, 1973
Grimsrud, E.P.; Kebarle, P.,
Gas Phase Ion Equilibria Studies of the Solvation of the Hydrogen Ion by Methanol, Dimethyl Ether and Water. Effect of Hydrogen Bonding,
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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,
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Keesee and Castleman, 1986
Keesee, R.G.; Castleman, A.W., Jr.,
Thermochemical data on Ggs-phase ion-molecule association and clustering reactions,
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Stone and Splinter, 1984
Stone, J.A.; Splinter, D.E.,
A high-pressure mass spectrometric study of the binding of (CH3)3Sn+ to lewis bases in the gas phase,
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Meot-Ner, 1984
Meot-Ner, (Mautner)M.,
The Ionic Hydrogen Bond and Ion Solvation. 1. -NH+ O-, -NH+ N- and -OH+ O- Bonds. Correlations with Proton Affinity. Deviations Due to Structural Effects,
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Larson and McMahon, 1984
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Hydrogen bonding in gas phase anions. An experimental investigation of the interaction between chloride ion and bronsted acids from ICR chloride exchange equilibria,
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Gas phase negative ion chemistry of alkylchloroformates,
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The Fragmentation of Proton-Bound Cluster Ions and the Gas-Phase Acidities of Alcohols,
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Cumming and Kebarle, 1978
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Summary of gas phase measurements involving acids AH. Entropy changes in proton transfer reactions involving negative ions. Bond dissociation energies D(A-H) and electron affinities EA(A),
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Zimmerman, Reed, et al., 1977
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Meot-Ner (Mautner), 1983
Meot-Ner (Mautner), M.,
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Reents and Freiser, 1981
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Gas-Phase Binding Energies and Spectroscopic Properties of NO+ Charge-Transfer Complexes,
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Farid and McMahon, 1978
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Gas-Phase Ion-Molecule Reactions of Alkyl Nitrites by Ion Cyclotron Resonance Spectroscopy,
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Ashmore and Burgess, 1978
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Notes
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
- Symbols used in this document:
AE Appearance energy Cp,gas Constant pressure heat capacity of gas Cp,liquid Constant pressure heat capacity of liquid IE (evaluated) Recommended ionization energy Pc Critical pressure S°liquid Entropy of liquid at standard conditions T Temperature Tboil Boiling point Tc Critical temperature Tfus Fusion (melting) point Ttriple Triple point temperature ΔHtrs Enthalpy of phase transition ΔStrs Entropy of phase transition ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfH°liquid Enthalpy of formation of liquid at standard conditions ΔfusH Enthalpy of fusion ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions ΔrS° Entropy of reaction at standard conditions ΔvapH Enthalpy of vaporization ΔvapH° Enthalpy of vaporization at standard conditions ρc Critical density - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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