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Isopropyl acetate

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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:
DRB - Donald R. Burgess, Jr.
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow

Quantity Value Units Method Reference Comment
Deltafgas-489.7 ± 3.7kJ/molN/AButwill and Rockenfeller, 1970Value computed using «DELTA»fHliquid° value of -526.9±3.7 kj/mol from Butwill and Rockenfeller, 1970 and «DELTA»vapH° value of 37.2±0.2 kj/mol from missing citation.; DRB

Constant pressure heat capacity of gas

Cp,gas (J/mol*K) Temperature (K) Reference Comment
154.31 ± 0.23361.35von Geiseler G., 1973GT
158.99 ± 0.24376.91
163.59 ± 0.25392.36
168.95 ± 0.25411.00

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
Deltafliquid-526.9 ± 3.7kJ/molCcbButwill and Rockenfeller, 1970ALS
Quantity Value Units Method Reference Comment
Deltacliquid-2869.8 ± 4.1kJ/molCcbButwill and Rockenfeller, 1970Corresponding «DELTA»fliquid = -526.85 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Deltacliquid-2879.kJ/molCcbSchjanberg, 1935Corresponding «DELTA»fliquid = -517.1 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference Comment
196.6298.15Fuchs, 1979DH

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, Kenneth Kroenlein director
BS - Robert L. Brown and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Tboil362. ± 3.KAVGN/AAverage of 14 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus203.85KN/AAnonymous, 1968TRC
Tfus241.85KN/ATimmermans, 1952Uncertainty assigned by TRC = 0.5 K; TRC
Tfus346.6KN/ATimmermans, 1922Uncertainty assigned by TRC = 0.5 K; TRC
Quantity Value Units Method Reference Comment
Tc532.0KN/AQuadri and Kudchadker, 1991Uncertainty assigned by TRC = 0.6 K; TRC
Tc531.KN/AAmbrose, Ellender, et al., 1981Uncertainty assigned by TRC = 0.05 K; Visual, PRT, IPTS-68, PP.; TRC
Quantity Value Units Method Reference Comment
Pc32.90barN/AQuadri and Kudchadker, 1991Uncertainty assigned by TRC = 0.20 bar; TRC
Quantity Value Units Method Reference Comment
Deltavap37.0kJ/molCGCChickos, Hosseini, et al., 1995Based on data from 313. - 353. K.; AC
Deltavap37.2 ± 0.2kJ/molCWadsö, Murto, et al., 1966AC
Deltavap37.2 ± 0.2kJ/molCWadso, 1966ALS
Deltavap33.kJ/molESchjanberg, 1935ALS

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
38.8250.AStephenson and Malanowski, 1987Based on data from 235. - 362. K. See also Stull, 1947.; AC
35.6323.CGeiseler, Quitzsch, et al., 1973AC
36.3288.AHaggerty and Weiler, 1929Based on data from 273. - 363. K.; AC

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
234.9 - 362.4.551721490.877-34.098Stull, 1947Coefficents calculated by NIST from author's data.

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:


Reaction thermochemistry data

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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

C3H9Si+ + Isopropyl acetate = (C3H9Si+ bullet Isopropyl acetate)

By formula: C3H9Si+ + C5H10O2 = (C3H9Si+ bullet C5H10O2)

Quantity Value Units Method Reference Comment
Deltar210.kJ/molPHPMSWojtyniak and Stone, 1986gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar132.J/mol*KN/AWojtyniak and Stone, 1986gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated; M

Free energy of reaction

DeltarG° (kJ/mol) T (K) Method Reference Comment
149.468.PHPMSWojtyniak and Stone, 1986gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated; M

C3H9Sn+ + Isopropyl acetate = (C3H9Sn+ bullet Isopropyl acetate)

By formula: C3H9Sn+ + C5H10O2 = (C3H9Sn+ bullet C5H10O2)

Quantity Value Units Method Reference Comment
Deltar175.kJ/molPHPMSStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar140.J/mol*KN/AStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M

Free energy of reaction

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

C5H9O2- + Hydrogen cation = Isopropyl acetate

By formula: C5H9O2- + H+ = C5H10O2

Quantity Value Units Method Reference Comment
Deltar1556. ± 17.kJ/molG+TSHaas, Giblin, et al., 1998gas phase; From transesterification equilibria; B
Quantity Value Units Method Reference Comment
Deltar1528. ± 17.kJ/molIMREHaas, Giblin, et al., 1998gas phase; From transesterification equilibria; B

CH6N+ + Isopropyl acetate = (CH6N+ bullet Isopropyl acetate)

By formula: CH6N+ + C5H10O2 = (CH6N+ bullet C5H10O2)

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

Quantity Value Units Method Reference Comment
Deltar126.kJ/molPHPMSMeot-Ner, 1984gas phase; M
Quantity Value Units Method Reference Comment
Deltar147.J/mol*KPHPMSMeot-Ner, 1984gas phase; M

Isopropyl acetate + Water = Acetic acid + Isopropyl Alcohol

By formula: C5H10O2 + H2O = C2H4O2 + C3H8O

Quantity Value Units Method Reference Comment
Deltar2.3 ± 0.2kJ/molCmWadso, 1958liquid phase; Heat of Hydrolysis; ALS

Ketene + Isopropyl Alcohol = Isopropyl acetate

By formula: C2H2O + C3H8O = C5H10O2

Quantity Value Units Method Reference Comment
Deltar-150.2kJ/molCmRice and Greenberg, 1934liquid 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) = H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 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)

H (mol/kg*bar) d(ln(kH))/d(1/T) (K) Method Reference
2.95500.XN/A
3.6 VN/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
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 ± 0.03eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)836.6kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity805.6kJ/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
9.95 ± 0.05PEBenoit, Harrison, et al., 1977LLK
10.08PESweigart and Turner, 1972LLK
9.99 ± 0.03PIWatanabe, Nakayama, et al., 1962RDSH

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C2H5O2+9.96 ± 0.05CH2=CHCH2EIBenoit, Harrison, et al., 1977LLK
C2H5O2+10.4 ± 0.1?EIHarrison and Jones, 1965RDSH
C3H7+11.12 ± 0.08?EIBrion and Dunning, 1963RDSH
C3H7O+10.65CH3COEIHarrison, Ivko, et al., 1966RDSH
C4H7O2+11.34 ± 0.07CH3EIBrion and Dunning, 1963RDSH

De-protonation reactions

C5H9O2- + Hydrogen cation = Isopropyl acetate

By formula: C5H9O2- + H+ = C5H10O2

Quantity Value Units Method Reference Comment
Deltar1556. ± 17.kJ/molG+TSHaas, Giblin, et al., 1998gas phase; From transesterification equilibria; B
Quantity Value Units Method Reference Comment
Deltar1528. ± 17.kJ/molIMREHaas, Giblin, et al., 1998gas phase; From transesterification equilibria; 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 by: Michael M. Meot-Ner (Mautner) and Sharon G. Lias

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. Searches may be limited to ion clustering reactions. A general reaction search form is also available.

Clustering reactions

CH6N+ + Isopropyl acetate = (CH6N+ bullet Isopropyl acetate)

By formula: CH6N+ + C5H10O2 = (CH6N+ bullet C5H10O2)

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

Quantity Value Units Method Reference Comment
Deltar126.kJ/molPHPMSMeot-Ner, 1984gas phase
Quantity Value Units Method Reference Comment
Deltar147.J/mol*KPHPMSMeot-Ner, 1984gas phase

C3H9Si+ + Isopropyl acetate = (C3H9Si+ bullet Isopropyl acetate)

By formula: C3H9Si+ + C5H10O2 = (C3H9Si+ bullet C5H10O2)

Quantity Value Units Method Reference Comment
Deltar210.kJ/molPHPMSWojtyniak and Stone, 1986gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated
Quantity Value Units Method Reference Comment
Deltar132.J/mol*KN/AWojtyniak and Stone, 1986gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated

Free energy of reaction

DeltarG° (kJ/mol) T (K) Method Reference Comment
149.468.PHPMSWojtyniak and Stone, 1986gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated

C3H9Sn+ + Isopropyl acetate = (C3H9Sn+ bullet Isopropyl acetate)

By formula: C3H9Sn+ + C5H10O2 = (C3H9Sn+ bullet C5H10O2)

Quantity Value Units Method Reference Comment
Deltar175.kJ/molPHPMSStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated
Quantity Value Units Method Reference Comment
Deltar140.J/mol*KN/AStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated

Free energy of reaction

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

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 NIST Mass Spectrometry Data Center
NIST MS number 341316

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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

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Column type Active phase Temperature (C) I Reference Comment
PackedSE-30150.640.Tiess, 1984Ar, Gas Chrom Q (80-100 mesh); Column length: 3. m
CapillaryOV-10180.646.Komárek, Hornová, et al., 1983Column length: 15. m; Column diameter: 0.22 mm
CapillaryOV-10180.646.8Komárek, Hornová, et al., 1982N2; Column length: 15. m; Column diameter: 0.22 mm
PackedApiezon L70.596.Bogoslovsky, Anvaer, et al., 1978 
PackedSE-30150.643.Ashes and Haken, 1974Celaton (62-72 mesh); Column length: 3.7 m
PackedSqualane50.596.Mira and Sanchez, 1970Chromosorb G
PackedSE-30100.610.Zarazir, Chovin, et al., 1970Chromosorb W; Column length: 2. m
PackedSE-30150.625.Germaine and Haken, 1969Celite 560; Column length: 3.7 m
PackedApiezon L70.596.Wehrli and Kováts, 1959Celite; Column length: 2.25 m

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

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Column type Active phase I Reference Comment
CapillarySE-30643.Chretien and Dubois, 1978Program: not specified

Kovats' RI, polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillarySupelcowax-1060.911.Castello, Vezzani, et al., 1991N2; Column length: 60. m; Column diameter: 0.75 mm
PackedCarbowax 20M100.882.Chastrette, Heintz, et al., 1974Chromosorb WAW (60-80 mesh); Column length: 3. m
PackedCarbowax 20M100.912.Zarazir, Chovin, et al., 1970Chromosorb W; Column length: 2. m

Kovats' RI, polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryCBP-20899.Shimadzu, 200325. m/0.2 mm/0.25 «mu»m, He, 50. C @ 5. min, 4. K/min; Tend: 200. C
CapillaryBP-20938.Wyllie and Leach, 199070. C @ 2. min, 4. K/min; Column length: 25. m; Column diameter: 0.32 mm; Tend: 200. C

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

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Column type Active phase I Reference Comment
CapillarySPB-5657.Engel and Ratel, 200760. m/0.32 mm/1. «mu»m, 40. C @ 2. min, 3. K/min, 230. C @ 10. min
CapillaryPetrocol DH657.1Censullo, Jones, et al., 200350. m/0.25 mm/0.5 «mu»m, He, 35. C @ 10. min, 3. K/min, 200. C @ 10. min
CapillarySE-30639.Korhonen, 19846. K/min; Column length: 25. m; Column diameter: 0.3 mm; Tstart: 50. C
CapillarySE-30639.Korhonen, 19846. K/min; Column length: 25. m; Column diameter: 0.3 mm; Tstart: 50. C

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

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Column type Active phase I Reference Comment
CapillaryDB-5648.Beaulieu and Grimm, 200130. m/0.25 mm/0.25 «mu»m, He; Program: 50C (1min) => 5C/min => 100C => 10C/min => 250C (9min)
CapillaryBPX-5655.Bauchot, Mottram, et al., 199850. m/0.32 mm/0.50 «mu»m, He; Program: 0 0C (8 min) -> (1 min) -> 50 0C (2 min) 2.5 0C/min -> 100 0C 6 0C/min -> 250 0C

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

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Column type Active phase I Reference Comment
CapillaryDB-Wax913.Malliaa, Fernandez-Garcia, et al., 200560. m/0.32 mm/1. «mu»m, He, 45. C @ 1. min, 5. K/min, 250. C @ 12. min
CapillaryCarbowax909.4Censullo, Jones, et al., 200360. m/0.25 mm/0.5 «mu»m, He, 50. C @ 10. min, 5. K/min, 250. C @ 10. min
CapillaryDB-Wax851.Shimoda, Shigematsu, et al., 199560. m/0.25 mm/0.25 «mu»m, 2. K/min; Tstart: 50. C; Tend: 230. C
CapillaryOV-351878.Korhonen, 19846. K/min; Column length: 25. m; Column diameter: 0.32 mm; Tstart: 50. C
CapillaryOV-351878.Korhonen, 19846. K/min; Column length: 25. m; Column diameter: 0.32 mm; Tstart: 50. C
PackedCarbowax 20M866.van den Dool and Kratz, 1963Celite 545, 4.6 K/min; Tstart: 75. C; Tend: 228. C

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

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Column type Active phase I Reference Comment
CapillarySupelcowax-10904.Bianchi, Careri, et al., 200730. m/0.25 mm/0.25 «mu»m, He; Program: 35C(8min) => 4C/min => 60C => 6C/min => 160C => 20C/min => 200C(1min)
CapillaryFFAP915.Yasuhara, 198750. m/0.25 mm/0.25 «mu»m, He; Program: 20C (5min) => 2C/min => 70C => 4C/min => 210C

Normal alkane RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryDB-160.648.Shimadzu, 2003, 260. m/0.32 mm/1. «mu»m, He
PackedSE-3070.653.Yabumoto, Jennings, et al., 1977 
PackedSynachrom150.651.Dufka, Malinsky, et al., 1971Helium, Synachrom (60-80 mesh); Column length: 1.5 m
PackedSynachrom150.655.Dufka, Malinsky, et al., 1971Helium, Synachrom (60-80 mesh); Column length: 1.5 m
PackedApieson L120.595.Kurdina, Markovich, et al., 1969not specified, not specified
PackedDC-400150.611.Anderson, 1968Helium, Gas-Pak (60-80 mesh); Column length: 3.0 m

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryHP-5662.Isidorov, Purzynska, et al., 200630. m/0.25 mm/0.25 «mu»m, He, 35. C @ 5. min, 3. K/min; Tend: 200. C
CapillaryBP-1643.Health Safety Executive, 200050. m/0.22 mm/0.75 «mu»m, He, 5. K/min; Tstart: 50. C; Tend: 200. C
CapillaryHP-5650.Larsen and Frisvad, 199535. C @ 2. min, 6. K/min; Tend: 200. C
CapillaryOV-1641.Guan, Zheng, et al., 199250. m/0.32 mm/0.52 «mu»m, H2, 2. K/min; Tstart: 35. C
CapillaryOV-101645.Anker, Jurs, et al., 19902. K/min; Column length: 50. m; Column diameter: 0.28 mm; Tstart: 80. C; Tend: 200. C
CapillaryOV-101652.del Rosario, de Lumen, et al., 1984He, 0. C @ 1. min, 3. K/min; Column length: 50. m; Column diameter: 0.31 mm; Tend: 225. C
CapillarySE-30648.Dirinck, de Pooter, et al., 1981N2, 2. K/min; Column length: 200. m; Column diameter: 0.6 mm; Tstart: 20. C; Tend: 220. C

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

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Column type Active phase I Reference Comment
CapillaryMethyl Silicone643.Chen and Feng, 2007Program: not specified
CapillarySE-30643.Liu, Liang, et al., 2007Program: not specified
CapillarySE-30645.Vinogradov, 2004Program: not specified
CapillarySPB-1650.Flanagan, Streete, et al., 199760. m/0.53 mm/5. «mu»m, He; Program: 40C(6min) => 5C/min => 80C => 10C/min => 200C
CapillarySPB-1650.Strete, Ruprah, et al., 199260. m/0.53 mm/5.0 «mu»m, Helium; Program: 40 0C (6 min) 5 0C/min -> 80 0C 10 0C/min -> 200 0C
CapillarySPB-1648.Strete, Ruprah, et al., 199260. m/0.53 mm/5.0 «mu»m, Helium; Program: not specified
CapillaryDB-1638.Takeoka, Flath, et al., 198830. m/0.25 mm/0.25 «mu»m, H2; Program: 30C (2min) => 2C/min => 150C => 4C/min => 250C
CapillaryDB-1644.Takeoka, Flath, et al., 198830. m/0.25 mm/0.25 «mu»m, H2; Program: 30C (2min) => 2C/min => 150C => 4C/min => 250C
CapillaryOV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc.650.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified
CapillaryOV-1648.Ramsey and Flanagan, 1982Program: not specified

Normal alkane RI, polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryDB-Wax60.915.Shimadzu, 2003, 250. m/0.32 mm/1. «mu»m, He
PackedCarbowax 20M100.890.Yabumoto, Jennings, et al., 1977 

Normal alkane RI, polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryDB-Wax901.Hayata, Sakamoto, et al., 200260. m/0.25 mm/0.25 «mu»m, He, 40. C @ 10. min, 3. K/min, 220. C @ 10. min
CapillaryCarbowax 20M883.Anker, Jurs, et al., 19902. K/min; Column length: 80. m; Column diameter: 0.2 mm; Tstart: 70. C; Tend: 170. C

Normal alkane RI, polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryHP-Innowax882.Narain, Galvao, et al., 200730. m/0.25 mm/0.25 «mu»m, Helium; Program: 30 0C (5 min) 5 0C/min -> 100 0C (5 min) 1 0C/min -> 130 0C 10 0C/min -> 195 0C (45 min)
CapillaryCarbowax 20M883.Vinogradov, 2004Program: not specified
CapillaryCarbowax 400, Carbowax 20M, Carbowax 1540, Carbowax 4000, Superox 06, PEG 20M, etc.866.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified
CapillaryCarbowax 20M896.Ramsey and Flanagan, 1982Program: 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.

Butwill and Rockenfeller, 1970
Butwill, M.E.; Rockenfeller, J.D., Heats of combustion and formation of ethyl acetate and isopropyl acetate, Thermochim. Acta, 1970, 1, 289-295. [all data]

von Geiseler G., 1973
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Schjanberg, 1935
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Fuchs, 1979
Fuchs, R., Heat capacities of some liquid aliphatic, alicyclic, and aromatic esters at 298.15 K, J. Chem. Thermodyn., 1979, 11, 959-961. [all data]

Anonymous, 1968
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Timmermans, 1952
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Timmermans, 1922
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Quadri and Kudchadker, 1991
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Ambrose, Ellender, et al., 1981
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Wadsö, Murto, et al., 1966
Wadsö, Ingemar; Murto, Maija-Leena; Bergson, Göran; Ehrenberg, L.; Brunvoll, J.; Bunnenberg, E.; Djerassi, Carl; Records, Ruth, Heats of Vaporization for a Number of Organic Compounds at 25 degrees C., Acta Chem. Scand., 1966, 20, 544-552, https://doi.org/10.3891/acta.chem.scand.20-0544 . [all data]

Wadso, 1966
Wadso, I., Acta Chem. Scand., 1966, 20, 544. [all data]

Stephenson and Malanowski, 1987
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Stull, 1947
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Haggerty and Weiler, 1929
Haggerty, Cecil J.; Weiler, Joseph F., THE VAPOR PRESSURE OF ISOPROPYL ACETATE 1, J. Am. Chem. Soc., 1929, 51, 6, 1623-1626, https://doi.org/10.1021/ja01381a001 . [all data]

Wojtyniak and Stone, 1986
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Stone and Splinter, 1984
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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, J. Am. Chem. Soc., 1984, 106, 5, 1257, https://doi.org/10.1021/ja00317a015 . [all data]

Wadso, 1958
Wadso, I., The heats of hydrolysis of some alkyl acetates, Acta Chem. Scand., 1958, 12, 630-633. [all data]

Rice and Greenberg, 1934
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Hunter and Lias, 1998
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Sweigart and Turner, 1972
Sweigart, D.A.; Turner, D.W., Lone pair orbitals and their interactions studied by photoelectron spectroscopy. I. Carboxylic acids and their derivatives, J. Am. Chem. Soc., 1972, 94, 5592. [all data]

Watanabe, Nakayama, et al., 1962
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Harrison and Jones, 1965
Harrison, A.G.; Jones, E.G., Rearrangement reactions following electron impact on ethyl and isopropyl esters, Can. J. Chem., 1965, 43, 960. [all data]

Brion and Dunning, 1963
Brion, C.E.; Dunning, W.J., Electron impact studies of simple carboxylic esters, J. Chem. Soc. Faraday Trans., 1963, 59, 647. [all data]

Harrison, Ivko, et al., 1966
Harrison, A.G.; Ivko, A.; Van Raalte, D., Energetics of formation of some oxygenated ions and the proton affinities of carbonyl compounds, Can. J. Chem., 1966, 44, 1625. [all data]

Tiess, 1984
Tiess, D., Gaschromatographische Retentionsindices von 125 leicht- bis mittelflüchtigen organischen Substanzen toxikologisch-analytischer Relevanz auf SE-30, Wiss. Z. Wilhelm-Pieck-Univ. Rostock Math. Naturwiss. Reihe, 1984, 33, 6-9. [all data]

Komárek, Hornová, et al., 1983
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Komárek, Hornová, et al., 1982
Komárek, K.; Hornová, L.; Churácek, J., Glass capillary gas chromatography of homologous series of esters. Separation of homologous series of esters of halogenated carboxylic acids on a glass capillary column with the non-polar stationary silicone phase OV-101, J. Chromatogr., 1982, 244, 1, 142-147, https://doi.org/10.1016/S0021-9673(00)80131-4 . [all data]

Bogoslovsky, Anvaer, et al., 1978
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Ashes and Haken, 1974
Ashes, J.R.; Haken, J.K., Gas chromatography of homologous esters. VI. Structure-retention increments of aliphatic esters, J. Chromatogr., 1974, 101, 1, 103-123, https://doi.org/10.1016/S0021-9673(01)94737-5 . [all data]

Mira and Sanchez, 1970
Mira, J.M.; Sanchez, L.G., Polarity of the Gas Chromatographic Stationary Phases and Retention Indices of Aliphatic Esters, Ketones and Alcohols, Anal. Chim. Acta., 1970, 50, 2, 315-321, https://doi.org/10.1016/0003-2670(70)80071-X . [all data]

Zarazir, Chovin, et al., 1970
Zarazir, D.; Chovin, P.; Guiochon, G., Identification of hydroxylic compounds and their derivatives by gas chromatography, Chromatographia, 1970, 3, 4, 180-195, https://doi.org/10.1007/BF02269018 . [all data]

Germaine and Haken, 1969
Germaine, R.W.; Haken, J.K., Gas chromatography of homologous esters. Part 1. Simple aliphatic esters, J. Chromatogr., 1969, 43, 33-42, https://doi.org/10.1016/S0021-9673(00)99162-3 . [all data]

Wehrli and Kováts, 1959
Wehrli, A.; Kováts, E., Gas-chromatographische Charakterisierung ogranischer Verbindungen. Teil 3: Berechnung der Retentionsindices aliphatischer, alicyclischer und aromatischer Verbindungen, Helv. Chim. Acta, 1959, 7, 7, 2709-2736, https://doi.org/10.1002/hlca.19590420745 . [all data]

Chretien and Dubois, 1978
Chretien, J.R.; Dubois, J-E., Topological Analysis: A Technique for the Physico-Chemical Exploitation of Retention Data in Gas-Liquid Chromatography, J. Chromatogr., 1978, 158, 43-56, https://doi.org/10.1016/S0021-9673(00)89954-9 . [all data]

Castello, Vezzani, et al., 1991
Castello, G.; Vezzani, S.; Gerbino, T., Gas chromatographic separation and automatic identification of complex mixtures of organic solvents in indrustrial wates, J. Chromatogr., 1991, 585, 2, 273-280, https://doi.org/10.1016/0021-9673(91)85088-W . [all data]

Chastrette, Heintz, et al., 1974
Chastrette, M.; Heintz, M.; Druilhe, A.; Lefort, D., Analyse chromatographique d'esters aliphatiques saturés. Relations rétention-structure et prévision de la rétention, Bull. Soc. Chim. Fr., 1974, 9/10,Pt.1, 1852-1856. [all data]

Shimadzu, 2003
Shimadzu, Gas chromatography analysis of organic solvents using capillary columns (No. 2), 2003, retrieved from http://www.shimadzu.com/apps/form.cfm. [all data]

Wyllie and Leach, 1990
Wyllie, S.G.; Leach, D.N., Aroma volatiles of Cucumis melo cv. golden crispy, J. Agric. Food Chem., 1990, 38, 11, 2042-2044, https://doi.org/10.1021/jf00101a008 . [all data]

Engel and Ratel, 2007
Engel, E.; Ratel, J., Correction of the data generated by mass spectrometry analyses of biological tissues: Application to food authentication, J. Chromatogr. A, 2007, 1154, 1-2, 331-341, https://doi.org/10.1016/j.chroma.2007.02.012 . [all data]

Censullo, Jones, et al., 2003
Censullo, A.C.; Jones, D.R.; Wills, M.T., Speciation of the volatile organic compounds (VOCs) in solventborne aerosol coatings by solid phase microextraction-gas chromatography, J. Coat. Technol., 2003, 75, 936, 47-53, https://doi.org/10.1007/BF02697922 . [all data]

Korhonen, 1984
Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XXV. Branched-Chain C3-C5 Alkyl Esters of Halogenated Acetic Acids, J. Chromatogr., 1984, 288, 51-69, https://doi.org/10.1016/S0021-9673(01)93681-7 . [all data]

Beaulieu and Grimm, 2001
Beaulieu, J.C.; Grimm, C.C., Identification of volatile compounds in cantaloupe at various developmental stages using solid phase microextraction, J. Agric. Food Chem., 2001, 49, 3, 1345-1352, https://doi.org/10.1021/jf0005768 . [all data]

Bauchot, Mottram, et al., 1998
Bauchot, A.D.; Mottram, D.S.; Dodson, A.T.; John, P., Effect of aminocyclopropane-1-carboxylic acid oxidase antisense gene on the formation of volatile esters in cantaloupe charentais melon (Cv. Védrandais), J. Agric. Food Chem., 1998, 46, 11, 4787-4792, https://doi.org/10.1021/jf980692z . [all data]

Malliaa, Fernandez-Garcia, et al., 2005
Malliaa, S.; Fernandez-Garcia, E.; Bosset, J.O., Comparison of purge and trap and solid phase microextraction techniques for studying the volatile aroma compounds of three European PDO hard cheeses, Int. Dairy J., 2005, 15, 6-9, 741-758, https://doi.org/10.1016/j.idairyj.2004.11.007 . [all data]

Shimoda, Shigematsu, et al., 1995
Shimoda, M.; Shigematsu, H.; Shiratsuchi, H.; Osajima, Y., Comparison of the odor concentrates by SDE and adsorptive column method from green tea infusion, J. Agric. Food Chem., 1995, 43, 6, 1616-1620, https://doi.org/10.1021/jf00054a037 . [all data]

van den Dool and Kratz, 1963
van den Dool, H.; Kratz, P. Dec., A generalization of the retention index system including linear temperature programmed gas-liquid partition chromatography, J. Chromatogr., 1963, 11, 463-471, https://doi.org/10.1016/S0021-9673(01)80947-X . [all data]

Bianchi, Careri, et al., 2007
Bianchi, F.; Careri, M.; Mangia, A.; Musci, M., Retention indices in the analysis of food aroma volatile compounds in temperature-programmed gas chromatography: Database creation and evaluation of precision and robustness, J. Sep. Sci., 2007, 39, 4, 563-572, https://doi.org/10.1002/jssc.200600393 . [all data]

Yasuhara, 1987
Yasuhara, A., Identification of Volatile Compounds in Poultry Manure by Gas Chromatography-Mass Spectrometry, J. Chromatogr., 1987, 387, 371-378, https://doi.org/10.1016/S0021-9673(01)94539-X . [all data]

Shimadzu, 2003, 2
Shimadzu, Gas chromatography analysis of organic solvents using capillary columns (No. 3), 2003, retrieved from http://www.shimadzu.com/apps/form.cfm. [all data]

Yabumoto, Jennings, et al., 1977
Yabumoto, K.; Jennings, W.G.; Yamaguchi, M., Gas chromatographic retention as identification criteria, Anal. Biochem., 1977, 78, 1, 244-251, https://doi.org/10.1016/0003-2697(77)90029-X . [all data]

Dufka, Malinsky, et al., 1971
Dufka, O.; Malinsky, J.; Vladyka, J., Sorpcni materialy pro plynovou chromatographii - III, Chemicky promysl., 1971, 21/46, 9, 459-463. [all data]

Kurdina, Markovich, et al., 1969
Kurdina, Z.G.; Markovich, V.E.; Sakharov, V.M., Gas chromatography of cyclic O-containing compounds in Gas chromatography, Issue # 10, NIITEKhim, Moscow, 1969, 128-133. [all data]

Anderson, 1968
Anderson, D.G., USe of Kovats retention indices and response factors for the qualitative and quantitative analysis of coating solvents, J. Paint Technol., 1968, 40, 527, 549-557. [all data]

Isidorov, Purzynska, et al., 2006
Isidorov, V.; Purzynska, A.; Modzelewska, A.; Serowiecka, M., Distribution coefficients of aliphatic alcohols, carbonyl compounds and esters between air and Carboxen/polydimethylsiloxane fiber coating, Anal. Chim. Acta., 2006, 560, 1-2, 103-109, https://doi.org/10.1016/j.aca.2005.12.043 . [all data]

Health Safety Executive, 2000
Health Safety Executive, MDHS 96 Volatile organic compounds in air - Laboratory method using pumed solid sorbent tubes, solvent desorption and gas chromatography in Methods for the Determination of Hazardous Substances (MDHS) guidance, Crown, Colegate, Norwich, 2000, 1-24, retrieved from http://www.hse.gov.uk/pubns/mdhs/pdfs/mdhs96.pdf. [all data]

Larsen and Frisvad, 1995
Larsen, T.O.; Frisvad, J.C., Characterization of volatile metabolites from 47 Penicillium taxa, Mycol. Res., 1995, 99, 10, 1153-1166, https://doi.org/10.1016/S0953-7562(09)80271-2 . [all data]

Guan, Zheng, et al., 1992
Guan, Y.; Zheng, P.; Zhou, L., Prediction, optimization of separation, and identification of unknown compounds in capillary gas chromatography, J. Hi. Res. Chromatogr., 1992, 15, 1, 18-23, https://doi.org/10.1002/jhrc.1240150106 . [all data]

Anker, Jurs, et al., 1990
Anker, L.S.; Jurs, P.C.; Edwards, P.A., Quantitative structure-retention relationship studies of odor-active aliphatic compounds with oxygen-containing functional groups, Anal. Chem., 1990, 62, 24, 2676-2684, https://doi.org/10.1021/ac00223a006 . [all data]

del Rosario, de Lumen, et al., 1984
del Rosario, R.; de Lumen, B.O.; Habu, T.; Flath, R.A.; Mon, T.R.; Teranishi, R., Comparison of headspace volatiles from winged beans and soybeans, J. Agric. Food Chem., 1984, 32, 5, 1011-1015, https://doi.org/10.1021/jf00125a015 . [all data]

Dirinck, de Pooter, et al., 1981
Dirinck, P.J.; de Pooter, H.L.; Willaert, G.A.; Schamp, N.M., Flavor quality of cultivated strawberries: the role of the sulfur compounds, J. Agric. Food Chem., 1981, 29, 2, 316-321, https://doi.org/10.1021/jf00104a024 . [all data]

Chen and Feng, 2007
Chen, Y.; Feng, C., QSPR study on gas chromatography retention index of some organic pollutants, Comput. Appl. Chem. (China), 2007, 24, 10, 1404-1408. [all data]

Liu, Liang, et al., 2007
Liu, F.; Liang, Y.; Cao, C.; Zhou, N., QSPR study of GC retention indices for saturated esters on seven stationary phases based on novel topological indices, Talanta, 2007, 72, 4, 1307-1315, https://doi.org/10.1016/j.talanta.2007.01.038 . [all data]

Vinogradov, 2004
Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]

Flanagan, Streete, et al., 1997
Flanagan, R.J.; Streete, P.J.; Ramsey, J.D., Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56, retrieved from http://www.odccp.org/pdf/technicalseries1997-01-011.pdf. [all data]

Strete, Ruprah, et al., 1992
Strete, P.J.; Ruprah, M.; Ramsey, J.D.; Flanagan, R.J., Detection and identification of volatile substances by headspace capillary gas chromatography to aid the diagnosis of acute poisoning, Analyst, 1992, 117, 7, 1111-1127, https://doi.org/10.1039/an9921701111 . [all data]

Takeoka, Flath, et al., 1988
Takeoka, G.R.; Flath, R.A.; Güntert, M.; Jennings, W., Nectarine volatiles: vacuum steam distillation versus headspace sampling, J. Agric. Food Chem., 1988, 36, 3, 553-560, https://doi.org/10.1021/jf00081a037 . [all data]

Waggott and Davies, 1984
Waggott, A.; Davies, I.W., Identification of organic pollutants using linear temperature programmed retention indices (LTPRIs) - Part II, 1984, retrieved from http://dwi.defra.gov.uk/research/completed-research/reports/dwi0383.pdf. [all data]

Ramsey and Flanagan, 1982
Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 1982, 240, 2, 423-444, https://doi.org/10.1016/S0021-9673(00)99622-5 . [all data]

Hayata, Sakamoto, et al., 2002
Hayata, Y.; Sakamoto, T.; Kozuka, H.; Sakamoto, K.; Osajima, Y., Analysis of aromatic volatile compounds in 'Miyabi' melon (Cucumis melo L.) using the Porapak Q column, J. Jpn. Soc. Hortic. Sci., 2002, 71, 4, 517-525, https://doi.org/10.2503/jjshs.71.517 . [all data]

Narain, Galvao, et al., 2007
Narain, N.; Galvao, M. deS.; Ferreira, D.DaS.; Navarro, D.M.A.F., Flavor biogeneration in Mangaba (Hancornia speciosa Gomes) fruit, BioEng. Campinas, 2007, 1, 1, 25-31. [all data]


Notes

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, References