3-Mercaptopropionic acid

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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

Quantity Value Units Method Reference Comment
liquid228.9J/mol*KN/AHuffman and Ellis, 1935Extrapolation below 90 K, 49.71 J/mol*K.

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference Comment
202.5299.8Huffman and Ellis, 1935T = 85 to 310 K. Value is unsmoothed experimental datum.

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
AC - William E. Acree, Jr., James S. Chickos
DH - Eugene S. Domalski and Elizabeth D. Hearing

Reduced pressure boiling point

Tboil (K) Pressure (bar) Reference Comment
384.20.020Weast and Grasselli, 1989BS
358.70.004Weast and Grasselli, 1989BS

Enthalpy of fusion

ΔfusH (kJ/mol) Temperature (K) Reference Comment
16.97291.9Domalski and Hearing, 1996AC
16.974291.9Huffman and Ellis, 1935DH

Entropy of fusion

ΔfusS (J/mol*K) Temperature (K) Reference Comment
58.2291.9Huffman and Ellis, 1935DH

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 by: John E. Bartmess

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

C3H5O2S- + Hydrogen cation = 3-Mercaptopropionic acid

By formula: C3H5O2S- + H+ = C3H6O2S

Quantity Value Units Method Reference Comment
Δr1420. ± 9.2kJ/molG+TSCaldwell, Renneboog, et al., 1989gas phase
Quantity Value Units Method Reference Comment
Δr1391. ± 8.4kJ/molIMRECaldwell, Renneboog, et al., 1989gas phase

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 compiled by: John E. Bartmess

De-protonation reactions

C3H5O2S- + Hydrogen cation = 3-Mercaptopropionic acid

By formula: C3H5O2S- + H+ = C3H6O2S

Quantity Value Units Method Reference Comment
Δr1420. ± 9.2kJ/molG+TSCaldwell, Renneboog, et al., 1989gas phase
Quantity Value Units Method Reference Comment
Δr1391. ± 8.4kJ/molIMRECaldwell, Renneboog, et al., 1989gas phase

IR Spectrum

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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

Gas Phase Spectrum

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IR spectrum
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Additional Data

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Owner NIST Standard Reference Data Program
Collection (C) 2018 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
State gas
Instrument HP-GC/MS/IRD

This IR spectrum is from the NIST/EPA Gas-Phase Infrared Database .


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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Mass 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 NIST Mass Spectrometry Data Center, 1998.
NIST MS number 292014

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Gas Chromatography

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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

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

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Column type Active phase I Reference Comment
CapillarySE-541057.Hofmann and Schieberle, 199730. m/0.32 mm/0.25 μm, He; Program: 40C (2min) => 40C/min => 50C (5min) => 6C/min => 230C (15min)
CapillarySE-541057.Hofmann and Schieberle, 199530. m/0.32 mm/0.25 μm, He; Program: 40C (2min) => 40C/min => 50C (5min) => 6C/min => 230C (15min)

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

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Column type Active phase I Reference Comment
CapillaryFFAP2193.Hofmann and Schieberle, 199730. m/0.32 mm/0.25 μm, He; Program: 40C (2min) => 40C/min => 60C (5min) => 6C/min => 230C (15min)
CapillaryFFAP2193.Hofmann and Schieberle, 199530. m/0.32 mm/0.25 μm, He; Program: 40C (2min) => 40C/min => 60C (5min) => 6C/min => 230C (15min)

References

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, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Huffman and Ellis, 1935
Huffman, H.M.; Ellis, E.L., Thermal data. III. The heat capacities, entropies and free energies of four organic compounds containing sulfur, J. Am. Chem. Soc., 1935, 57, 46-48. [all data]

Weast and Grasselli, 1989
CRC Handbook of Data on Organic Compounds, 2nd Editon, Weast,R.C and Grasselli, J.G., ed(s)., CRC Press, Inc., Boca Raton, FL, 1989, 1. [all data]

Domalski and Hearing, 1996
Domalski, Eugene S.; Hearing, Elizabeth D., Heat Capacities and Entropies of Organic Compounds in the Condensed Phase. Volume III, J. Phys. Chem. Ref. Data, 1996, 25, 1, 1, https://doi.org/10.1063/1.555985 . [all data]

Caldwell, Renneboog, et al., 1989
Caldwell, G.; Renneboog, R.; Kebarle, P., Gas Phase Acidities of Aliphatic Carboxylic Acids, Based on Measurements of Proton Transfer Equilibria, Can. J. Chem., 1989, 67, 4, 661, https://doi.org/10.1139/v89-092 . [all data]

Hofmann and Schieberle, 1997
Hofmann, T.; Schieberle, P., Identification of potent aroma compounds in thermally treated mixtures of glucose/cysteine and rhamnose/cysteine using aroma extract dilution techniques, J. Agric. Food Chem., 1997, 45, 3, 898-906, https://doi.org/10.1021/jf960456t . [all data]

Hofmann and Schieberle, 1995
Hofmann, T.; Schieberle, P., Evaluation of the key odorants in a thermally treated solution of ribose and cysteine by aroma extract dilution techniques, J. Agric. Food Chem., 1995, 43, 8, 2187-2194, https://doi.org/10.1021/jf00056a042 . [all data]


Notes

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