2-Propen-1-ol
- Formula: C3H6O
- Molecular weight: 58.0791
- IUPAC Standard InChIKey: XXROGKLTLUQVRX-UHFFFAOYSA-N
- CAS Registry Number: 107-18-6
- 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: Allyl alcohol; Allylic alcohol; Shell Unkrauttod A; Vinylcarbinol; 1-Propen-3-ol; 2-Propenol; 2-Propenyl alcohol; 3-Hydroxypropene; CH2=CHCH2OH; Propen-1-ol-3; Alcool allylique; Allilowy alkohol; Allyl al; Allylalkohol; Propenyl alcohol; Weed drench; 1-Propenol-3; AA; Alcool allilco; 2-Propene-1-ol; Rcra waste number P005; Shell unkrautted A; UN 1098; 3-Hydroxy-1-propene; 1-Propenol-3-ol; Propenol-3; 1-Hydroxy-2-propene; prop-2-en-1-ol; NSC 6526; 2-propen-1-ol (allyl alcohol)
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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, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, 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 | -29.55 ± 0.35 | kcal/mol | Chyd | Dolliver, Gresham, et al., 1938 | Heat of formation derived by Cox and Pilcher, 1970; ALS |
Constant pressure heat capacity of gas
Cp,gas (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
18.17 | 298.15 | Stull D.R., 1969 | Please also see Kobe K.A., 1951.; GT |
18.25 | 300. | ||
22.81 | 400. | ||
26.790 | 500. | ||
30.110 | 600. | ||
32.911 | 700. | ||
35.280 | 800. | ||
37.349 | 900. | ||
39.061 | 1000. |
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 by: Eugene S. Domalski and Elizabeth D. Hearing
Constant pressure heat capacity of liquid
Cp,liquid (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
33.20 | 298. | von Reis, 1881 | T = 291 to 369 K. |
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:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
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 |
---|---|---|---|---|---|
Tboil | 370.0 ± 0.4 | K | AVG | N/A | Average of 11 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tc | 545.1 | K | N/A | Gude and Teja, 1995 | |
Tc | 545.1 | K | N/A | Nadezhdin, 1882 | TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 10.7 | kcal/mol | N/A | Bauer and Burschkies, 2006 | Based on data from 283. to 313. K.; AC |
ΔvapH° | 11.0 | kcal/mol | EB | Lubomska and Malanowski, 2004 | Based on data from 311. to 355. K.; AC |
ΔvapH° | 11.3 | kcal/mol | CGC | Chickos, Hosseini, et al., 1995 | Based on data from 323. to 373. K.; AC |
ΔvapH° | 11.3 ± 0.3 | kcal/mol | V | Dolliver, Gresham, et al., 1938 | Heat of formation derived by Cox and Pilcher, 1970; ALS |
Enthalpy of vaporization
ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
10.7 | 325. | N/A | Lubomska, Banas, et al., 2002 | Based on data from 310. to 340. K.; AC |
11.2 | 268. | A | Stephenson and Malanowski, 1987 | Based on data from 253. to 370. K.; AC |
Antoine Equation Parameters
log10(P) = A − (B / (T + C))
P = vapor pressure (atm)
T = temperature (K)
View plot Requires a JavaScript / HTML 5 canvas capable browser.
Temperature (K) | A | B | C | Reference | Comment |
---|---|---|---|---|---|
294. to 370.23 | 8.77681 | 4510.213 | 143.647 | Ewert, 1936 | Coefficents calculated by NIST from author's data. |
Reaction thermochemistry data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled as indicated in comments:
B - John E. Bartmess
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
C3H5O- + =
By formula: C3H5O- + H+ = C3H6O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 373.5 ± 2.9 | kcal/mol | G+TS | Graul, Schnute, et al., 1990 | gas phase; B |
ΔrH° | 334. ± 12. | kcal/mol | Acid | Kuhn, Fenzlaff, et al., 1988 | gas phase; From CH2=CHCH2OH, AP 0.9 eV; est. thermo = 2.5 eV; B |
ΔrH° | 336.7 ± 2.0 | kcal/mol | D-EA | Bouby, Compton, et al., 1968 | gas phase; EA probably 2 eV less; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 366.6 ± 2.8 | kcal/mol | CIDC | Graul, Schnute, et al., 1990 | gas phase; B |
ΔrG° | 329.8 ± 2.1 | kcal/mol | H-TS | Bouby, Compton, et al., 1968 | gas phase; EA probably 2 eV less; B |
By formula: C3H6O + H2 = C3H8O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -31.22 ± 0.42 | kcal/mol | Chyd | Dolliver, Gresham, et al., 1938 | gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -31.5 ± 0.3 kcal/mol; At 355°K; ALS |
By formula: C3H5I + H2O = HI + C3H6O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -2.10 | kcal/mol | Cm | Gellner and Skinner, 1949 | liquid phase; Heat of hydrolysis; ALS |
By formula: C3H5Br + H2O = HBr + C3H6O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -3.7 | kcal/mol | Cm | Gellner and Skinner, 1949 | liquid phase; Heat of hydrolysis; ALS |
By formula: C3H6O = C3H6O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -7.7 | kcal/mol | Eqk | Polkovnikova and Lapiclus, 1974 | gas phase; At 300 K; ALS |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, 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:
L - Sharon G. Lias
Data compiled as indicated in comments:
B - John E. Bartmess
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 C3H6O+ (ion structure unspecified)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
IE (evaluated) | 9.67 ± 0.03 | eV | N/A | N/A | L |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
9.70 | EI | Holmes, Burgers, et al., 1982 | LBLHLM |
9.63 | PE | Katrib and Rabalais, 1973 | LLK |
9.67 ± 0.05 | PI | Watanabe, Nakayama, et al., 1962 | RDSH |
10.22 | PE | Mines and Thompson, 1973 | Vertical value; LLK |
De-protonation reactions
C3H5O- + =
By formula: C3H5O- + H+ = C3H6O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 373.5 ± 2.9 | kcal/mol | G+TS | Graul, Schnute, et al., 1990 | gas phase; B |
ΔrH° | 334. ± 12. | kcal/mol | Acid | Kuhn, Fenzlaff, et al., 1988 | gas phase; From CH2=CHCH2OH, AP 0.9 eV; est. thermo = 2.5 eV; B |
ΔrH° | 336.7 ± 2.0 | kcal/mol | D-EA | Bouby, Compton, et al., 1968 | gas phase; EA probably 2 eV less; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 366.6 ± 2.8 | kcal/mol | CIDC | Graul, Schnute, et al., 1990 | gas phase; B |
ΔrG° | 329.8 ± 2.1 | kcal/mol | H-TS | Bouby, Compton, et al., 1968 | gas phase; EA probably 2 eV less; B |
IR Spectrum
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), Gas Chromatography, References, Notes
Data compiled by: Coblentz Society, Inc.
- GAS (13 mmHg DILUTED TO A TOTAL PRESSURE OF 600 mmHg WITH N2); BECKMAN IR-9 (GRATING); DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 4 cm-1 resolution
- GAS (13 mmHg, N2 ADDED, TOTAL PRESSURE 600 mmHg); BECKMAN IR-9 (GRATING); DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 2 cm-1 resolution
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Mass spectrum (electron ionization)
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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: NIST Mass Spectrometry Data Center, William E. Wallace, director
Spectrum
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Additional Data
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Due to licensing restrictions, this spectrum cannot be downloaded.
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- 974 |
NIST MS number | 227648 |
Gas Chromatography
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 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 | SE-30 | 100. | 576. | Haken and Korhonen, 1985 | Column length: 25. m; Column diameter: 0.33 mm |
Capillary | SE-30 | 120. | 558. | Haken and Korhonen, 1985 | Column length: 25. m; Column diameter: 0.33 mm |
Capillary | SE-30 | 80. | 546. | Haken and Korhonen, 1985 | Column length: 25. m; Column diameter: 0.33 mm |
Capillary | SE-30 | 100. | 576. | Haken, Madden, et al., 1985 | N2; Column length: 25. m; Column diameter: 0.33 mm |
Capillary | SE-30 | 120. | 558. | Haken, Madden, et al., 1985 | N2; Column length: 25. m; Column diameter: 0.33 mm |
Capillary | SE-30 | 80. | 546. | Haken, Madden, et al., 1985 | N2; Column length: 25. m; Column diameter: 0.33 mm |
Packed | DC-200 | 100. | 539. | Rohrschneider, 1966 | Column length: 4. m |
Packed | Apiezon L | 100. | 512. | Rohrschneider, 1966 | Column length: 5. m |
Kovats' RI, polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | OV-351 | 100. | 1130. | Haken and Korhonen, 1985 | N2; Column length: 25. m; Column diameter: 0.32 mm |
Capillary | OV-351 | 120. | 1167. | Haken and Korhonen, 1985 | N2; Column length: 25. m; Column diameter: 0.32 mm |
Capillary | OV-351 | 80. | 1128. | Haken and Korhonen, 1985 | N2; Column length: 25. m; Column diameter: 0.32 mm |
Capillary | OV-351 | 100. | 1130. | Haken, Madden, et al., 1985 | N2; Column length: 25. m; Column diameter: 0.32 mm |
Capillary | OV-351 | 120. | 1167. | Haken, Madden, et al., 1985 | N2; Column length: 25. m; Column diameter: 0.32 mm |
Capillary | OV-351 | 80. | 1128. | Haken, Madden, et al., 1985 | N2; Column length: 25. m; Column diameter: 0.32 mm |
Packed | Carbowax 20M | 75. | 1145. | Goebel, 1982 | N2, Kieselgur (60-100 mesh); Column length: 2. m |
Packed | Carbowax 20M | 100. | 1098. | Rohrschneider, 1966 | Column length: 2. m |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | SPB-1 | 526. | Larráyoz, Addis, et al., 2001 | 30. m/0.32 mm/4. μm, He, 45. C @ 13. min, 5. K/min, 240. C @ 5. min |
Capillary | DB-1 | 549. | Yu, Lin, et al., 1994 | 60. m/0.25 mm/1.0 μm, He, 40. C @ 5. min, 2. K/min, 260. C @ 60. min |
Capillary | SE-30 | 532. | Korhonen, 1984 | N2, 6. K/min; Column length: 25. m; Column diameter: 0.30 mm; Tstart: 50. C |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Packed | SE-30 | 546. | Peng, Ding, et al., 1988 | Supelcoport; Chromosorb; Column length: 3.05 m; Program: 40C(5min) => 10C/min => 200C or 250C (60min) |
Van Den Dool and Kratz RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | ZB-Wax | 1109. | Herbrand K., Hammerschmidt F.J., et al., 2007 | 60. m/0.32 mm/0.25 μm, He, 3. K/min; Tstart: 60. C; Tend: 240. C |
Capillary | DB-Wax | 1136. | Malliaa, Fernandez-Garcia, et al., 2005 | 60. m/0.32 mm/1. μm, He, 45. C @ 1. min, 5. K/min, 250. C @ 12. min |
Capillary | ZB-Wax | 1116. | Ledauphin, Saint-Clair, et al., 2004 | 30. m/0.25 mm/0.15 μm, He, 35. C @ 10. min, 1.8 K/min, 220. C @ 10. min |
Capillary | Supelcowax-10 | 1116. | Chung, 1999 | 60. m/0.25 mm/0.25 μm, He, 35. C @ 5. min, 2. K/min, 195. C @ 90. min |
Capillary | DB-Wax | 1109. | Cha, Kim, et al., 1998 | 60. m/0.25 mm/0.25 μm, 40. C @ 5. min, 3. K/min, 200. C @ 60. min |
Capillary | CP-Wax 52CB | 1109. | Kim, Wu, et al., 1995 | N2, 60. C @ 4. min, 2. K/min, 200. C @ 30. min; Column length: 50. m; Column diameter: 0.25 mm |
Capillary | CP-Wax 52CB | 1107. | Kim, Wu, et al., 1995 | N2, 60. C @ 4. min, 2. K/min, 200. C @ 30. min; Column length: 50. m; Column diameter: 0.25 mm |
Capillary | CP-Wax 52CB | 1125. | Yu, Wu, et al., 1989 | N2, 2. K/min; Column length: 50. m; Column diameter: 0.22 mm; Tstart: 50. C; Tend: 200. C |
Capillary | CP-Wax 52CB | 1125. | Yu, Wu, et al., 1989, 2 | N2, 2. K/min; Column length: 50. m; Column diameter: 0.22 mm; Tstart: 50. C; Tend: 200. C |
Capillary | CP-Wax 52CB | 1125. | Yu and Wu, 1989 | N2, 2. K/min; Column length: 50. m; Column diameter: 0.22 mm; Tstart: 50. C; Tend: 200. C |
Capillary | CP-WAX 57CB | 1100. | Baltes and Mevissen, 1988 | He, 50. C @ 5. min, 2. K/min; Column length: 50. m; Column diameter: 0.24 mm; Tend: 210. C |
Capillary | OV-351 | 1097. | Korhonen, 1984 | N2, 6. K/min; Column length: 25. m; Column diameter: 0.32 mm; Tstart: 50. C |
Normal alkane RI, non-polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Packed | Synachrom | 150. | 498. | Dufka, Malinsky, et al., 1971 | Helium, Synachrom (60-80 mesh); Column length: 1.5 m |
Packed | Synachrom | 150. | 501. | Dufka, Malinsky, et al., 1971 | Helium, Synachrom (60-80 mesh); Column length: 1.5 m |
Normal alkane RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | SE-54 | 519. | Huang, Liang, et al., 1996 | 36. m/0.25 mm/0.25 μm, 5. K/min; Tstart: 35. C; Tend: 240. C |
Capillary | DB-1 | 550. | Yu, Wu, et al., 1994 | 60. m/0.25 mm/1.0 μm, He, 40. C @ 5. min, 2. K/min, 260. C @ 60. min |
Capillary | DB-1 | 543. | Yu, Wu, et al., 1994 | 60. m/0.25 mm/1.0 μm, He, 40. C @ 5. min, 2. K/min, 260. C @ 60. min |
Capillary | DB-1 | 545. | Yu, Wu, et al., 1994, 2 | 60. m/0.25 mm/1. μm, He, 40. C @ 5. min, 2. K/min, 260. C @ 60. min |
Capillary | DB-1 | 540. | Yu, Wu, et al., 1994, 2 | 60. m/0.25 mm/1. μm, He, 40. C @ 5. min, 2. K/min, 260. C @ 60. min |
Capillary | OV-101 | 556. | Zenkevich and Kulikova, 1993 | He, 3. K/min; Column length: 54. m; Column diameter: 0.26 mm; Tstart: 50. C; Tend: 230. C |
Capillary | DB-1 | 537. | Habu, Flath, et al., 1985 | 3. K/min; Column length: 50. m; Column diameter: 0.32 mm; Tstart: 0. C; Tend: 250. C |
Normal alkane RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-5 | 555. | Rotsatschakul, Visesanguan, et al., 2009 | 60. m/0.25 mm/0.25 μm, Helium; Program: 30 0C (2 min) 2 0Cmin -> 60 0C 10 0C/min -> 100 0C 20 0C/min -> 140 0C 10 0C/min -> 200 0C (10 min) |
Capillary | DB-5 | 555. | Mateo and Zumalacárregui, 1996 | 50. m/0.32 mm/0.25 μm, He; Program: 40C (10min) => 3C/min => 95C => 10C/min => 270C (10min) |
Capillary | DB-5 | 555. | Mateo and Zumalacárregui, 1996 | 50. m/0.32 mm/0.25 μm, He; Program: 40C (10min) => 3C/min => 95C => 10C/min => 270C (10min) |
Capillary | CP Sil 8 CB | 540. | Weller and Wolf, 1989 | 40. m/0.25 mm/0.25 μm, He; Program: 30 0C (1 min) 15 0C/min -> 45 0C 3 0C/min -> 120 0C |
Capillary | OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc. | 534. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
Normal alkane RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-Innowax | 1119. | Soria, Sanz, et al., 2008 | 50. m/0.20 mm/0.20 μm, Helium, 45. C @ 2. min, 4. K/min, 190. C @ 50. min |
Capillary | HP-Wax | 1124. | Sanz, Maeztu, et al., 2002 | 60. m/0.25 mm/0.5 μm, He, 40. C @ 6. min, 3. K/min; Tend: 190. C |
Capillary | HP-Wax | 1124. | Sanz, Ansorena, et al., 2001 | 60. m/0.25 mm/0.5 μm, He, 40. C @ 6. min, 3. K/min; Tend: 190. C |
Capillary | DB-Wax | 1104. | Chyau and Mau, 1999 | 60. m/0.25 mm/0.25 μm, N2, 3. K/min; Tstart: 40. C; Tend: 210. C |
Capillary | HP-Innowax | 1144. | Kubec, Velísek, et al., 1997 | 30. m/0.25 mm/0.5 μm, N2, 40. C @ 3. min, 4. K/min; Tend: 190. C |
Capillary | DB-Wax | 1111. | Umano, Hagi, et al., 1995 | He, 40. C @ 2. min, 2. K/min; Column length: 60. m; Column diameter: 0.25 mm; Tend: 200. C |
Normal alkane RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-Wax | 1138. | Welke, Manfroi, et al., 2012 | 30. m/0.25 mm/0.25 μm, Helium; Program: not specified |
Capillary | DB-Wax | 1108. | Kim. J.H., Ahn, et al., 2004 | 60. m/0.25 mm/0.25 μm, Helium; Program: 60 0C (3 min) 2 0C/min -> 150 0C 4 0C/min -> 200 0C |
Capillary | DB-Wax | 1110. | Peng, Yang, et al., 1991 | Program: not specified |
Capillary | DB-Wax | 1122. | Peng, Yang, et al., 1991 | Program: not specified |
Capillary | Carbowax 400, Carbowax 20M, Carbowax 1540, Carbowax 4000, Superox 06, PEG 20M, etc. | 1100. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
References
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), Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Dolliver, Gresham, et al., 1938
Dolliver, M.A.; Gresham, T.L.; Kistiakowsky, G.B.; Smith, E.A.; Vaughan, W.E.,
Heats of organic reactions. VI. Heats of hydrogenation of some oxygen-containing compounds,
J. Am. Chem. Soc., 1938, 60, 440-450. [all data]
Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G.,
Thermochemistry of Organic and Organometallic Compounds, Academic Press, New York, 1970, 1-636. [all data]
Stull D.R., 1969
Stull D.R., Jr.,
The Chemical Thermodynamics of Organic Compounds. Wiley, New York, 1969. [all data]
Kobe K.A., 1951
Kobe K.A.,
Thermochemistry for the petrochemical industry. Part XVII. Some C3 oxygenated hydrocarbons,
Petrol. Refiner, 1951, 30 (8), 119-122. [all data]
von Reis, 1881
von Reis, M.A.,
Die specifische Wärme flüssiger organischer Verbindungen und ihre Beziehung zu deren Moleculargewicht,
Ann. Physik [3], 1881, 13, 447-464. [all data]
Gude and Teja, 1995
Gude, M.; Teja, A.S.,
Vapor-Liquid Critical Properties of Elements and Compounds. 4. Aliphatic Alkanols,
J. Chem. Eng. Data, 1995, 40, 1025-1036. [all data]
Nadezhdin, 1882
Nadezhdin, A.,
On the problem of absolute temperatures of boiling of liquids,
Zh. Russ. Fiz.-Khim. O-va., 1882, 14, 536. [all data]
Bauer and Burschkies, 2006
Bauer, Hugo; Burschkies, Karl,
Sättigungsdrucke einiger Senföle und Sulfide,
Ber. dtsch. Chem. Ges. A/B, 2006, 68, 6, 1238-1243, https://doi.org/10.1002/cber.19350680645
. [all data]
Lubomska and Malanowski, 2004
Lubomska, Monika; Malanowski, Stanislaw K.,
Vapor-Liquid Equilibrium for Benzene + 2-Methylpentane and Allyl Alcohol + 1-Propanol «8224»,
J. Chem. Eng. Data, 2004, 49, 6, 1488-1493, https://doi.org/10.1021/je0499519
. [all data]
Chickos, Hosseini, et al., 1995
Chickos, James S.; Hosseini, Sarah; Hesse, Donald G.,
Determination of vaporization enthalpies of simple organic molecules by correlations of changes in gas chromatographic net retention times,
Thermochimica Acta, 1995, 249, 41-62, https://doi.org/10.1016/0040-6031(95)90670-3
. [all data]
Lubomska, Banas, et al., 2002
Lubomska, Monika; Banas, Agnieszka; Malanowski, Stanislaw K.,
Vapor-Liquid Equilibrium in Binary Systems Formed by Allyl Alcohol with Benzene and with Cyclohexane,
J. Chem. Eng. Data, 2002, 47, 6, 1466-1471, https://doi.org/10.1021/je025540l
. [all data]
Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw,
Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2
. [all data]
Ewert, 1936
Ewert, M.,
Recherches sur la Theorie des Solutions Concentrees. XIII. Les Solutions Aqueuses de Composes Organiques,
Bull. Soc. Chim. Belg., 1936, 45, 493-515. [all data]
Graul, Schnute, et al., 1990
Graul, S.T.; Schnute, M.E.; Squires, R.R.,
Gas-Phase Acidities of Carboxylic Acids and Alcohols from Collision-Induced Dissociation of Dimer Cluster Ions,
Int. J. Mass Spectrom. Ion Proc., 1990, 96, 2, 181, https://doi.org/10.1016/0168-1176(90)87028-F
. [all data]
Kuhn, Fenzlaff, et al., 1988
Kuhn, A.; Fenzlaff, H.-P.; Illenberger, E.,
Formation and Dissociation of Negative Ion Resonances in Methanol and Allyl Alcohol,
J. Chem. Phys., 1988, 88, 12, 7453, https://doi.org/10.1063/1.454309
. [all data]
Bouby, Compton, et al., 1968
Bouby, L.; Compton, R.N.; Souleyrol, A.,
Formation d'ions negatifs dans l'alcool allylique et l'acroleine.,
Comptes Rendues. Acad. Sc. Paris, 1968, 266, 1250. [all data]
Gellner and Skinner, 1949
Gellner, O.H.; Skinner, H.A.,
Dissociation energies of carbon-halogen bonds. The bond strengths allyl-X and benzyl-X,
J. Chem. Soc., 1949, 1145-1148. [all data]
Polkovnikova and Lapiclus, 1974
Polkovnikova, A.G.; Lapiclus, V.L.,
Calculation of the equilibrium and heat of isomerization of propylene oxide on a lithium phosphate catalyst,
Neftekhimiya, 1974, 14, 113-115. [all data]
Holmes, Burgers, et al., 1982
Holmes, J.L.; Burgers, P.C.; Mollah, Y.A.,
Alkane elimination from ionized alkanols,
Org. Mass Spectrom., 1982, 17, 127. [all data]
Katrib and Rabalais, 1973
Katrib, A.; Rabalais, J.W.,
Electronic interaction between the vinyl group and its substituents,
J. Phys. Chem., 1973, 77, 2358. [all data]
Watanabe, Nakayama, et al., 1962
Watanabe, K.; Nakayama, T.; Mottl, J.,
Ionization potentials of some molecules,
J. Quant. Spectry. Radiative Transfer, 1962, 2, 369. [all data]
Mines and Thompson, 1973
Mines, G.W.; Thompson, H.W.,
Photoelectron spectra of vinyl and allyl halides,
Spectrochim. Acta Part A, 1973, 29, 1377. [all data]
Haken and Korhonen, 1985
Haken, J.K.; Korhonen, I.O.O.,
Gas-liquid chromatography of homologous esters. XXIX. Propanoyl and monochlorpropanoyl esters of lower saturated branched-chain and unsaturated alcohols,
J. Chromatogr., 1985, 324, 343-353, https://doi.org/10.1016/S0021-9673(01)81333-9
. [all data]
Haken, Madden, et al., 1985
Haken, J.K.; Madden, B.G.; Korhonen, I.O.O.,
Gas chromatography of homologous esters. XXXI. Butanoyl and monochlorobutanoyl esters of lower saturated branched chain and unsaturated alcohols on SE-30 and OV-351 capillary columns,
J. Chromatogr., 1985, 325, 61-73, https://doi.org/10.1016/S0021-9673(00)96008-4
. [all data]
Rohrschneider, 1966
Rohrschneider, L.,
Eine methode zur charakterisierung von gaschromatographischen trennflüssigkeiten,
J. Chromatogr., 1966, 22, 6-22, https://doi.org/10.1016/S0021-9673(01)97064-5
. [all data]
Goebel, 1982
Goebel, K.-J.,
Gaschromatographische Identifizierung Niedrig Siedender Substanzen Mittels Retentionsindices und Rechnerhilfe,
J. Chromatogr., 1982, 235, 1, 119-127, https://doi.org/10.1016/S0021-9673(00)95793-5
. [all data]
Larráyoz, Addis, et al., 2001
Larráyoz, P.; Addis, M.; Gauch, R.; Bosset, J.O.,
Comparison of dynamic headspace and simultaneous distillation extraction techniques used for the analysis of the volatile components in three European PDO ewes milk cheeses,
Int. Dairy J., 2001, 11, 11-12, 911-926, https://doi.org/10.1016/S0958-6946(01)00144-3
. [all data]
Yu, Lin, et al., 1994
Yu, T.-H.; Lin, L.-Y.; Ho, C.-T.,
Volatile compounds of blanched, fried blanched, and baked blanched garlic slices,
J. Agric. Food Chem., 1994, 42, 6, 1342-1347, https://doi.org/10.1021/jf00042a018
. [all data]
Korhonen, 1984
Korhonen, I.O.O.,
Gas-Liquid Chromatographic Analyses. XXVI. Separation of Unsaturated Alcohols and Their Acetyl and Haloacetyl Derivatives on Capillary Columns Coated with SE-30 and OV-351,
J. Chromatogr., 1984, 288, 329-346, https://doi.org/10.1016/S0021-9673(01)93710-0
. [all data]
Peng, Ding, et al., 1988
Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C.,
Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns,
J. Chromatogr., 1988, 436, 137-172, https://doi.org/10.1016/S0021-9673(00)94575-8
. [all data]
Herbrand K., Hammerschmidt F.J., et al., 2007
Herbrand K.; Hammerschmidt F.J.; Brennecke S.; Liebig M.; Losing G.; Schmidt C.O.; Gatfield I.; Krammer G.; Bertram H.J.,
Identification of allyl esters in garlic cheese,
J. Agric. Food Chem., 2007, 55, 19, 7874-7878, https://doi.org/10.1021/jf0713096
. [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]
Ledauphin, Saint-Clair, et al., 2004
Ledauphin, J.; Saint-Clair, J.-F.; Lablanquie, O.; Guichard, H.; Founier, N.; Guichard, E.; Barillier, D.,
Identification of trace volatile compounds in freshly distilled calvados and cognac using preparative separations coupled with gas chromatography-mass spectrometry,
J. Agric. Food Chem., 2004, 52, 16, 5124-5134, https://doi.org/10.1021/jf040052y
. [all data]
Chung, 1999
Chung, H.Y.,
Volatile components in crabmeats of Charybdis feriatus,
J. Agric. Food Chem., 1999, 47, 6, 2280-2287, https://doi.org/10.1021/jf981027t
. [all data]
Cha, Kim, et al., 1998
Cha, Y.J.; Kim, H.; Cadwallader, K.R.,
Aroma-active compounds in Kimchi during fermentation,
J. Agric. Food Chem., 1998, 46, 5, 1944-1953, https://doi.org/10.1021/jf9706991
. [all data]
Kim, Wu, et al., 1995
Kim, S.M.; Wu, C.M.; Kubota, K.; Kobayashi, A.,
Effect of soybean oil on garlic volatile compounds isoalted by distillation,
J. Agric. Food Chem., 1995, 43, 2, 449-452, https://doi.org/10.1021/jf00050a036
. [all data]
Yu, Wu, et al., 1989
Yu, T.-H.; Wu, C.-M.; Liou, Y.-C.,
Volatile compounds from garlic,
J. Agric. Food Chem., 1989, 37, 3, 725-730, https://doi.org/10.1021/jf00087a032
. [all data]
Yu, Wu, et al., 1989, 2
Yu, T.-H.; Wu, C.-M.; Chen, S.-Y.,
Effects of pH adjustment and heat treatment on the stability and the formation of volatile compounds of garlic,
J. Agric. Food Chem., 1989, 37, 3, 730-734, https://doi.org/10.1021/jf00087a033
. [all data]
Yu and Wu, 1989
Yu, T.-H.; Wu, C.-M.,
Stability of Allicin in Garlic Juice,
J. Food Sci., 1989, 54, 4, 977-981, https://doi.org/10.1111/j.1365-2621.1989.tb07926.x
. [all data]
Baltes and Mevissen, 1988
Baltes, W.; Mevissen, L.,
Model reactions on roast aroma formation. VI. Volatile reaction products from the reaction of phenylalanine with glucose during cooking and roasting,
Z. Lebensm. Unters. Forsch., 1988, 187, 3, 209-214, https://doi.org/10.1007/BF01043341
. [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]
Huang, Liang, et al., 1996
Huang, C.; Liang, H.; Han, S.,
The analysis of organic compounds in waste water by gas extraction/thermal desorption/gas chromatography-mass spectrometry,
Chin. J. Chromatogr., 1996, 14, 6, 421-424. [all data]
Yu, Wu, et al., 1994
Yu, T.-H.; Wu, C.-M.; Ho, C.-T.,
Meat-like flavor generated from thermal interactions of glucose and alliin or deoxyalliin,
J. Agric. Food Chem., 1994, 42, 4, 1005-1009, https://doi.org/10.1021/jf00040a032
. [all data]
Yu, Wu, et al., 1994, 2
Yu, T.-H.; Wu, C.-M.; Rosen, R.T.; Hartman, T.G.; Ho, C.-T.,
Volatile compounds in generated from thermal degradation of alliin and deoxyalliin in an aqueous solution,
J. Agric. Food Chem., 1994, 42, 1, 146-153, https://doi.org/10.1021/jf00037a026
. [all data]
Zenkevich and Kulikova, 1993
Zenkevich, I.G.; Kulikova, S.N.,
GC-MS Analysis of Products of Reactions of Unsaturated Compounds with Dimethyl Disulfide for Determination of Position of Double Bonds C=C,
Vestnik St. Petersburg University. Ser. phys-khim., 1993, 2, 59-69. [all data]
Habu, Flath, et al., 1985
Habu, T.; Flath, R.A.; Mon, T.R.; Morton, J.F.,
Volatile components of Rooibos tea (Aspalathus linearis),
J. Agric. Food Chem., 1985, 33, 2, 249-254, https://doi.org/10.1021/jf00062a024
. [all data]
Rotsatschakul, Visesanguan, et al., 2009
Rotsatschakul, P.; Visesanguan, W.; Smitinont, T.; Chaiseri, S.,
Changes in volatile compounds during fermentation of nham (Thai fermented sausage),
Int. Food Res. J., 2009, 16, 391-414. [all data]
Mateo and Zumalacárregui, 1996
Mateo, J.; Zumalacárregui, J.M.,
Volatile compounds in chorizo and their changes during ripening,
Meat Sci., 1996, 44, 4, 255-273, https://doi.org/10.1016/S0309-1740(96)00028-9
. [all data]
Weller and Wolf, 1989
Weller, J.-P.; Wolf, M.,
Massenspektroskopie und Headspace-GC,
Beitr. Gerichtl. Med., 1989, 47, 525-532. [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]
Soria, Sanz, et al., 2008
Soria, A.C.; Sanz, J.; Martinez-Castro, I.,
SPME followed by GC-MS: a powerful technique for qualitative analysis of honey volatiles,
Eur. Food Res. Technol., 2008, 1-12. [all data]
Sanz, Maeztu, et al., 2002
Sanz, C.; Maeztu, L.; Zapelena, M.J.; Bello, J.; Cid, C.,
Profiles of volatile compounds and sensory analysis of three blends of coffee: influence of different proportions of Arabica and Robusta and influence of roasting coffee with sugar,
J. Sci. Food Agric., 2002, 82, 8, 840-847, https://doi.org/10.1002/jsfa.1110
. [all data]
Sanz, Ansorena, et al., 2001
Sanz, C.; Ansorena, D.; Bello, J.; Cid, C.,
Optimizing headspace temperature and time sampling for identification of volatile compounds in ground roasted Arabica coffee,
J. Agric. Food Chem., 2001, 49, 3, 1364-1369, https://doi.org/10.1021/jf001100r
. [all data]
Chyau and Mau, 1999
Chyau, C.-C.; Mau, J.-L.,
Release of volatile compounds from microwave heating of garlic juice with 2,4-decadienals,
Food Chem., 1999, 64, 4, 531-535, https://doi.org/10.1016/S0308-8146(98)00162-9
. [all data]
Kubec, Velísek, et al., 1997
Kubec, R.; Velísek, J.; Dolezal, M.; Kubelka, V.,
Sulfur-containing volatiles arising by thermal degradation of alliin and deoxyalliin,
J. Agric. Food Chem., 1997, 45, 9, 3580-3585, https://doi.org/10.1021/jf970071q
. [all data]
Umano, Hagi, et al., 1995
Umano, K.; Hagi, Y.; Nakahara, K.; Shyoji, A.; Shibamoto, T.,
Volatile chemicals formed in the headspace of a heated D-glucose/L-cysteine Maillard model system,
J. Agric. Food Chem., 1995, 43, 8, 2212-2218, https://doi.org/10.1021/jf00056a046
. [all data]
Welke, Manfroi, et al., 2012
Welke, J.E.; Manfroi, V.; Zanus, M.; Lazarotto, M.; Zini, C.A.,
Characterization of the volatile profile of Brazilian merlot wines through comprehensive two dimensional gas chromatography time-of-flight mass spectrometric detection,
J. Chromatogr. A, 2012, 1226, 124-139, https://doi.org/10.1016/j.chroma.2012.01.002
. [all data]
Kim. J.H., Ahn, et al., 2004
Kim. J.H.; Ahn, H.J.; Yook, H.S.; Kim, K.S.; Rhee, M.S.; Ryu, G.H.; Byun, M.W.,
Color, flavor, and sensory characteristics of gamma-irradiated salted and fermented anchovy sauce,
Radiation Phys. Chem., 2004, 69, 2, 179-187, https://doi.org/10.1016/S0969-806X(03)00400-6
. [all data]
Peng, Yang, et al., 1991
Peng, C.T.; Yang, Z.C.; Ding, S.F.,
Prediction of rentention idexes. II. Structure-retention index relationship on polar columns,
J. Chromatogr., 1991, 586, 1, 85-112, https://doi.org/10.1016/0021-9673(91)80028-F
. [all data]
Notes
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- Symbols used in this document:
Cp,gas Constant pressure heat capacity of gas Cp,liquid Constant pressure heat capacity of liquid IE (evaluated) Recommended ionization energy Tboil Boiling point Tc Critical temperature ΔfH°gas Enthalpy of formation of gas at standard conditions ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions ΔvapH Enthalpy of vaporization ΔvapH° Enthalpy of vaporization at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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