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
- Permanent link for this species. Use this link for bookmarking this species for future reference.
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Gas 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
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
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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 | -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
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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:
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
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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:
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 |
Henry's Law 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 by: Rolf Sander
Henry's Law constant (water solution)
kH(T) = k°H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 K)))
k°H = Henry's law constant for solubility in water at 298.15 K (mol/(kg*bar))
d(ln(kH))/d(1/T) = Temperature dependence constant (K)
k°H (mol/(kg*bar)) | d(ln(kH))/d(1/T) (K) | Method | Reference |
---|---|---|---|
20. | 9200. | X | N/A |
Gas phase ion energetics 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 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, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, NIST Free Links, 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, Henry's Law data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), Gas Chromatography, NIST Free Links, 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, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Gas Chromatography, NIST Free Links, 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 |
Gas Chromatography
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), NIST Free Links, 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
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | OV-1 | 333. | 676.4 | Hu, Lu, et al., 2006 | |
Capillary | HP-1 | 110. | 676.91 | Héberger, Görgényi, et al., 2002 | 50. m/0.32 mm/1.05 μm |
Capillary | HP-1 | 30. | 675.75 | Héberger, Görgényi, et al., 2002 | 50. m/0.32 mm/1.05 μm |
Capillary | HP-1 | 50. | 675.42 | Héberger, Görgényi, et al., 2002 | 50. m/0.32 mm/1.05 μm |
Capillary | HP-1 | 70. | 675.52 | Héberger, Görgényi, et al., 2002 | 50. m/0.32 mm/1.05 μm |
Capillary | HP-1 | 90. | 675.84 | Héberger, Görgényi, et al., 2002 | 50. m/0.32 mm/1.05 μm |
Capillary | HP-101 | 60. | 677.74 | Garay, 2000 | 50. m/0.2 mm/0.2 μm, H2 |
Capillary | HP-1 | 110. | 677. | Héberger and Görgényi, 1999 | 50. m/0.32 mm/1.05 μm, N2 |
Capillary | HP-1 | 50. | 675. | Héberger and Görgényi, 1999 | 50. m/0.32 mm/1.05 μm, N2 |
Capillary | HP-1 | 70. | 676. | Héberger and Görgényi, 1999 | 50. m/0.32 mm/1.05 μm, N2 |
Capillary | HP-1 | 90. | 676. | Héberger and Görgényi, 1999 | 50. m/0.32 mm/1.05 μm, N2 |
Capillary | SE-30 | 100. | 682. | Golovnya, Syomina, et al., 1997 | 25. m/0.32 mm/1. μm, He |
Capillary | SE-30 | 110. | 681. | Golovnya, Syomina, et al., 1997 | 25. m/0.32 mm/1. μm, He |
Capillary | SE-30 | 80. | 682. | Golovnya, Syomina, et al., 1997 | 25. m/0.32 mm/1. μm, He |
Capillary | SE-30 | 90. | 682. | Golovnya, Syomina, et al., 1997 | 25. m/0.32 mm/1. μm, He |
Packed | Squalane | 80. | 640. | Fernández-Sánchez, García-Domínguez, et al., 1987 | H2 |
Packed | Apiezon L | 120. | 658. | Bogoslovsky, Anvaer, et al., 1978 | Celite 545 |
Packed | Apiezon L | 160. | 665. | Bogoslovsky, Anvaer, et al., 1978 | Celite 545 |
Packed | Apiezon L | 130. | 651. | Bogoslovsky, Anvaer, et al., 1978 | |
Capillary | Squalane | 60. | 638. | Ryba, 1976 | Column length: 50. m; Column diameter: 0.25 mm |
Capillary | Squalane | 60. | 647. | Ryba, 1976 | Column length: 50. m; Column diameter: 0.25 mm |
Packed | Apiezon L | 130. | 651. | Wehrli and Kováts, 1959 | Celite; Column length: 2.25 m |
Packed | Apiezon L | 70. | 647. | Wehrli and Kováts, 1959 | Celite; Column length: 2.25 m |
Kovats' RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | BP-1 | 672. | Bartley and Schwede, 1989 | He, 30. C @ 2. min, 2. K/min; Column length: 50. m; Column diameter: 0.23 mm; Tend: 200. C |
Kovats' RI, polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | HP-Innowax | 110. | 1011.3 | Héberger and Görgényi, 1999 | 30. m/0.32 mm/0.5 μm |
Capillary | HP-Innowax | 50. | 996.9 | Héberger and Görgényi, 1999 | 30. m/0.32 mm/0.5 μm |
Capillary | HP-Innowax | 70. | 1001.5 | Héberger and Görgényi, 1999 | 30. m/0.32 mm/0.5 μm |
Capillary | HP-Innowax | 90. | 1006.3 | Héberger and Görgényi, 1999 | 30. m/0.32 mm/0.5 μm |
Kovats' RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-Wax | 974. | Tatsuka, Suekane, et al., 1990 | 60. m/0.25 mm/0.25 μm, He, 40. C @ 5. min, 3. K/min; Tend: 200. C |
Capillary | DB-Wax | 976. | Tatsuka, Suekane, et al., 1990 | 60. m/0.25 mm/0.25 μm, He, 40. C @ 5. min, 3. K/min; Tend: 200. C |
Capillary | Carbowax 20M | 958. | Nishimura, Yamaguchi, et al., 1989 | 2. K/min; Column length: 50. m; Column diameter: 0.22 mm; Tstart: 80. C; Tend: 200. C |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-5MS | 700. | Pino, Mesa, et al., 2005 | 30. m/0.25 mm/0.25 μm, He, 60. C @ 2. min, 4. K/min, 250. C @ 20. min |
Capillary | BP-1 | 651. | Bianchini, Tomi, et al., 2003 | 50. m/0.22 mm/0.25 μm, He, 2. K/min, 230. C @ 35. min; Tstart: 60. C |
Capillary | BP-1 | 651. | Bianchini, Tomi, et al., 2003 | 50. m/0.22 mm/0.25 μm, He, 2. K/min, 230. C @ 35. min; Tstart: 60. C |
Capillary | HP-1 | 670. | Cavalli, Fernandez, et al., 2003 | 50. m/0.2 mm/0.33 μm, He, 60. C @ 5. min, 2. K/min, 250. C @ 20. min |
Capillary | HP-1 | 659. | Cavalli, Fernandez, et al., 2003 | 50. m/0.2 mm/0.33 μm, He, 60. C @ 5. min, 2. K/min, 250. C @ 20. min |
Capillary | BP-1 | 651. | Bianchini, Tomi, et al., 2001 | 50. m/0.22 mm/0.25 μm, He, 2. K/min, 230. C @ 35. min; Tstart: 60. C |
Capillary | CP Sil 8 CB | 703. | Elmore, Mottram, et al., 2000 | 60. m/0.25 mm/0.25 μm, He, 40. C @ 2. min, 4. K/min; Tend: 280. C |
Capillary | BPX-5 | 707. | Aaslyng, Elmore, et al., 1998 | 50. m/0.32 mm/0.50 μm, He, 4. K/min; Tstart: 40. C; Tend: 280. C |
Capillary | DB-5 | 694. | Madruga and Mottram, 1998 | 30. m/0.32 mm/1. μm, 60. C @ 5. min, 4. K/min, 250. C @ 20. min |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | CP-Sil 8CB-MS | 703. | Elmore, Mottram, et al., 2000, 2 | 60. m/0.25 mm/0.25 μm, He; Program: 0C(5min) => 40C/min => 40C (2min) => 4C/min => 280C |
Van Den Dool and Kratz RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | BP-20 | 983. | Bianchini, Tomi, et al., 2003 | 50. m/0.22 mm/0.25 μm, He, 2. K/min, 230. C @ 35. min; Tstart: 60. C |
Capillary | BP-20 | 983. | Bianchini, Tomi, et al., 2003 | 50. m/0.22 mm/0.25 μm, He, 2. K/min, 230. C @ 35. min; Tstart: 60. C |
Capillary | BP-20 | 983. | Bianchini, Tomi, et al., 2001 | 50. m/0.22 mm/0.25 μm, He, 2. K/min, 230. C @ 35. min; Tstart: 60. C |
Capillary | DB-Wax | 978. | Sumitani, Suekane, et al., 1994 | He, 40. C @ 5. min, 3. K/min; Column length: 60. m; Column diameter: 0.25 mm; Tend: 200. C |
Normal alkane RI, non-polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | OV-1 | 60. | 675. | Amboni, Junkes, et al., 2002 | |
Packed | Apieson L | 120. | 665. | Kurdina, Markovich, et al., 1969 | not specified, not specified |
Packed | Apieson L | 120. | 672. | Kurdina, Markovich, et al., 1969 | not specified, not specified |
Normal alkane RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-5 MS | 689. | Kotowska, Zalikowski, et al., 2012 | 30. m/0.25 mm/0.25 μm, Helium, 35. C @ 5. min, 3. K/min, 300. C @ 15. min |
Capillary | OV-101 | 697. | Zenkevich, Eliseenkov, et al., 2011 | 25. m/0.20 mm/0.25 μm, Nitrogen, 6. K/min; Tstart: 40. C; Tend: 240. C |
Capillary | HP-5 | 687. | Mildner-Szkudlarz and Jelen, 2008 | 10. m/0.10 mm/0.40 μm, Helium, 40. C @ 1. min, 20. K/min, 280. C @ 1. min |
Capillary | SPB-5 | 697. | Vasta, Ratel, et al., 2007 | 60. m/0.32 mm/1. μm, 40. C @ 5. min, 3. K/min, 230. C @ 5. min |
Capillary | HP-1 | 675. | Berlioz, Cordella, et al., 2006 | 50. m/0.2 mm/0.33 μm, N2, 2. K/min, 250. C @ 20. min; Tstart: 60. C |
Capillary | HP-5 | 700. | Isidorov, Purzynska, et al., 2006 | 30. m/0.25 mm/0.25 μm, He, 35. C @ 5. min, 3. K/min; Tend: 200. C |
Capillary | HP-5 | 701.3 | Leffingwell and Alford, 2005 | 60. m/0.32 mm/0.25 μm, He, 30. C @ 2. min, 2. K/min, 260. C @ 28. min |
Capillary | HP-1 | 671. | Cavalli, Fernandez, et al., 2004 | 50. m/0.2 mm/0.33 μm, N2, 2. K/min, 250. C @ 20. min; Tstart: 60. C |
Capillary | SPB-1 | 669. | Vichi, Castellote, et al., 2003 | 30. m/0.25 mm/0.25 μm, He, 40. C @ 10. min, 3. K/min; Tend: 200. C |
Capillary | SPB-1 | 669. | Vichi, Pizzale, et al., 2003 | 30. m/0.25 mm/0.25 μm, He, 40. C @ 10. min, 3. K/min; Tend: 200. C |
Capillary | SPB-1 | 675. | Vichi, Pizzale, et al., 2003, 2 | 30. m/0.25 mm/0.25 μm, He, 40. C @ 10. min, 3. K/min; Tend: 200. C |
Capillary | Methyl Silicone | 669.92 | Baraldi, Rapparini, et al., 1999 | 60. m/0.25 mm/0.25 μm, 40. C @ 10. min, 5. K/min; Tend: 220. C |
Capillary | DB-1 | 701. | Tai and Ho, 1998 | 60. m/0.32 mm/1.0 μm, He, 2. K/min; Tstart: 40. C; Tend: 280. C |
Capillary | OV-101 | 681. | Anker, Jurs, et al., 1990 | 2. K/min; Column length: 50. m; Column diameter: 0.28 mm; Tstart: 80. C; Tend: 200. C |
Capillary | DB-1 | 669. | Binder, Turner, et al., 1990 | 4. K/min, 230. C @ 10. min; Tstart: 50. C |
Normal alkane RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-5 MS | 688. | Kotowska, Zalikowski, et al., 2012 | 30. m/0.25 mm/0.25 μm, Helium; Program: not specified |
Capillary | DB-5 | 685. | Miyazaki, Plotto, et al., 2011 | 60. m/0.25 mm/1.00 μm, Helium; Program: 40 0C 4 0C/min -> 230 0C 100 0C/min -> 260 0C (11.7 min) |
Capillary | Methyl Silicone | 651. | Chen and Feng, 2007 | Program: not specified |
Capillary | Methyl Silicone | 676. | Feng and Mu, 2007 | Program: not specified |
Capillary | HP-5MS | 650. | Mallia, Escher, et al., 2007 | Program: not specified |
Capillary | Methyl Silicone | 677. | Blunden, Aneja, et al., 2005 | 60. 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) |
Capillary | BPX-5 | 705. | Duflos, Moine, et al., 2005 | 60. m/0.25 mm/0.25 μm, He; Program: 40C(5min) => 5C/min => 100C => 20C/min => 280C (5min) |
Capillary | HP-1 | 675. | Junkes, Amboni, et al., 2004 | Program: not specified |
Capillary | SE-30 | 681. | Vinogradov, 2004 | Program: not specified |
Capillary | SPB-5 | 688. | Begnaud, Pérès, et al., 2003 | 60. m/0.32 mm/1. μm; Program: not specified |
Capillary | Polydimethyl siloxane | 675. | Junkes, Castanho, et al., 2003 | Program: not specified |
Capillary | Methyl Silicone | 676. | Estrada and Gutierrez, 1999 | Program: not specified |
Capillary | SPB-1 | 678. | Flanagan, Streete, et al., 1997 | 60. m/0.53 mm/5. μm, He; Program: 40C(6min) => 5C/min => 80C => 10C/min => 200C |
Capillary | SPB-1 | 678. | Strete, Ruprah, et al., 1992 | 60. m/0.53 mm/5.0 μm, Helium; Program: 40 0C (6 min) 5 0C/min -> 80 0C 10 0C/min -> 200 0C |
Capillary | SPB-1 | 683. | Strete, Ruprah, et al., 1992 | 60. m/0.53 mm/5.0 μm, Helium; Program: not specified |
Capillary | DB-1 | 666. | Takeoka, Flath, et al., 1988 | 30. m/0.25 mm/0.25 μm, H2; Program: 30C (2min) => 2C/min => 150C => 4C/min => 250C |
Capillary | DB-1 | 669. | Takeoka, Flath, et al., 1988 | 30. m/0.25 mm/0.25 μm, H2; Program: 30C (2min) => 2C/min => 150C => 4C/min => 250C |
Capillary | SF96+Igepal | 685. | Flath, Altieri, et al., 1984 | Column length: 152. m; Column diameter: 0.76 mm; Program: 25C(1min) => 5C/min => 50C (4min) => 1.25C/min => 180C |
Capillary | OV-1 | 683. | Ramsey and Flanagan, 1982 | Program: not specified |
Capillary | SE-30 | 643. | Heydanek and McGorrin, 1981 | He; Column length: 50. m; Column diameter: 0.5 mm; Program: -10C (8min) => 12C/min => 26C => 3C/min => 170C (30min) |
Normal alkane RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | TR-WAX | 977. | Tena N., Lazzez A., et al., 2007 | 60. m/0.25 mm/0.25 μm, H2, 40. C @ 10. min, 3. K/min, 200. C @ 10. min |
Capillary | PEG-20M | 970. | Narain, Almeida, et al., 2004 | 50. m/0.20 mm/0.20 μm, 40. C @ 5. min, 3. K/min, 180. C @ 30. min |
Capillary | DB-Wax | 956. | Dregus and Engel, 2003 | 60. m/0.32 mm/0.25 μm, H2, 40. C @ 5. min, 4. K/min, 230. C @ 25. min |
Capillary | Supelcowax-10 | 979. | Vichi, Castellote, et al., 2003 | 30. m/0.25 mm/0.25 μm, He, 40. C @ 10. min, 3. K/min; Tend: 200. C |
Capillary | Supelcowax-10 | 979. | Vichi, Pizzale, et al., 2003 | 30. m/0.25 mm/0.25 μm, He, 40. C @ 10. min, 3. K/min; Tend: 200. C |
Capillary | Supelcowax-10 | 970. | Vichi, Pizzale, et al., 2003, 2 | 30. m/0.25 mm/0.25 μm, He, 40. C @ 10. min, 3. K/min; Tend: 200. C |
Capillary | Supelcowax-10 | 981. | Girard and Durance, 2000 | 60. m/0.25 mm/0.25 μm, He, 35. C @ 10. min, 4. K/min; Tend: 200. C |
Capillary | DB-Wax | 975. | Umano, Nakahara, et al., 1999 | 60. m/0.25 mm/0.25 μm, He, 40. C @ 2. min, 2. K/min; Tend: 200. C |
Capillary | PEG-20M | 964. | Kubota, Matsujage, et al., 1996 | 50. m/0.25 mm/0.25 μm, Nitrogen, 2. K/min; Tstart: 60. C; Tend: 180. C |
Capillary | Carbowax 20M | 980. | Anker, Jurs, et al., 1990 | 2. K/min; Column length: 80. m; Column diameter: 0.2 mm; Tstart: 70. C; Tend: 170. C |
Capillary | DB-Wax | 971. | Binder, Turner, et al., 1990 | 4. K/min, 230. C @ 10. min; Column length: 60. m; Column diameter: 0.32 mm; Tstart: 50. C |
Normal alkane RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-Wax | 969. | Gyawali and Kim, 2012 | 60. 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 |
Capillary | DB-Wax | 1002. | Miyazaki, Plotto, et al., 2011 | 60. m/0.25 mm/0.50 μm, Helium; Program: 40 0C 4 0C/min -> 230 0C 100 0C/min -> 260 0C (11.7 min) |
Capillary | Supelcowax-10 | 983. | Vichi, Guadayol, et al., 2007 | 30. m/0.25 mm/0.25 μm, He; Program: 40C(3min) => 4C/min => 75C => 8C/min => 250C(5min) |
Capillary | Carbowax 20M | 980. | Dhifi, Angerosa, et al., 2005 | 50. m/0.32 mm/0.5 μm, H2; Program: 25C(7min) => 0.8C/min => 33C => 2.4C/min => 80C => 3.7C/min => 155C (20min) |
Capillary | Innowax | 997. | Junkes, Amboni, et al., 2004 | Program: not specified |
Capillary | Carbowax 20M | 980. | Vinogradov, 2004 | Program: not specified |
Capillary | DB-Wax | 986. | Piveteau, le Guen, et al., 2000 | 60. m/0.32 mm/0.5 μm, He; Program: 50C(6min) => 1C/min => 130C => 10C/min => 240C (15min) |
Capillary | CP-Wax 52CB | 965. | Luning, de Rijk, et al., 1994 | 50. m/0.32 mm/1.5 μm; Program: 40C => 2C/min => 150C => 10C/min => 250C |
Capillary | DB-Wax | 977. | Peng, Yang, et al., 1991 | Program: not specified |
Capillary | Carbowax 400, Carbowax 20M, Carbowax 1540, Carbowax 4000, Superox 06, PEG 20M, etc. | 981. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
Capillary | Carbowax 20M | 965. | Ramsey and Flanagan, 1982 | Program: not specified |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, NIST Free Links, 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
Gerasimov, P.A.; Gubareva, A.I.,
Physical chemical properties of vitamin A precursor ketones,
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Harrop, Head, et al., 1970
Harrop, D.; Head, A.J.; Lewis, G.B.,
Thermodynamic properties of organic oxygen compounds. 22. Enthalpies of combustion of some aliphatic ketones,
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Buckley, E.; Herington, E.F.G.,
Equilibria in some secondary alcohol + hydrogen + ketone systems,
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Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G.,
Thermochemistry of Organic and Organometallic Compounds, Academic Press, New York, 1970, 1-636. [all data]
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,
Trans. Faraday Soc., 1967, 63, 1876-1879. [all data]
Vilcu R., 1975
Vilcu R.,
Determination of heat capacities of some alcohols and ketones in vapor phase,
Rev. Roum. Chim., 1975, 20, 603-609. [all data]
Kabo G.J., 1995
Kabo G.J.,
Thermodynamic properties, conformation, and phase transitions of cyclopentanol,
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Andon, Counsell, et al., 1968
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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Baglay, Gurariy, et al., 1988
Baglay, A.K.; Gurariy, L.L.; Kuleshov, G.G.,
Physical properties of compounds used in vitamin synthesis,
J. Chem. Eng. Data, 1988, 33, 512-518. [all data]
Baglai, Baev, et al., 1984
Baglai, A.K.; Baev, A.A.; Belousov, V.P.; Beregovykh, V.V.; Grushenko, M.M.; Gurarii, L.L.; Konstantinov, S.G.; Kostyushko, Yu.L.; Kuleshov, G.G.; Pasechnik, N.I.; Petrashkevich, R.I.; Podkovyrov, A.I.; Sitnov, A.A.; Shishko, M.A.; Shulgin, I.L.,
Investigation of the physico-chemical characteristics of substances utilized in the synthesis of vitamins A and E,
Khim. Farm. Zhur., 1984, 18, 1013-1019. [all data]
Grolier and Benson, 1984
Grolier, J.-P.E.; Benson, G.C.,
Thermodynamic properties of binary mixtures containing ketones. VIII. Heat capacities and volumes of some n-alkanone + n-alkane mixtures at 298.15 K,
Can. J. Chem., 1984, 62, 949-953. [all data]
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Notes
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- 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 d(ln(kH))/d(1/T) Temperature dependence parameter for Henry's Law constant k°H Henry's Law constant at 298.15K 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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