1,3-Propanedithiol
- Formula: C3H8S2
- Molecular weight: 108.226
- IUPAC Standard InChI: InChI=1S/C3H8S2/c4-2-1-3-5/h4-5H,1-3H2
- IUPAC Standard InChIKey: ZJLMKPKYJBQJNH-UHFFFAOYSA-N
- CAS Registry Number: 109-80-8
- 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: Dithiotrimethyleneglycol; Trimethylene dimercaptan; Trimethylenedithioglycol; Trimethylenedithiol; 1,3-Dimercaptopropane; 1,3-Propanedimercaptan; NDR-132; propane-1,3-dithiol
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Gas phase thermochemistry data
Go To: Top, Condensed phase thermochemistry data, Gas phase ion energetics data, 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | -29.8 ± 1.2 | kJ/mol | Ccb | Mansson and Sunner, 1962 | hf298_H2SO4.115=-212.24 kcal/mol |
Condensed phase thermochemistry data
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°liquid | -79.5 ± 1.2 | kJ/mol | Ccb | Mansson and Sunner, 1962 | hf298_H2SO4.115=-212.24 kcal/mol |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔcH°liquid | -3449.2 ± 1.1 | kJ/mol | Ccb | Mansson and Sunner, 1962 | hf298_H2SO4.115=-212.24 kcal/mol |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, 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: John E. Bartmess
De-protonation reactions
C3H7S2- + =
By formula: C3H7S2- + H+ = C3H8S2
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrG° | 1429. ± 8.8 | kJ/mol | IMRE | Karty, Wu, et al., 2001 | gas phase |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Gas phase ion energetics data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Mansson and Sunner, 1962
Mansson, M.; Sunner, S.,
Heats of combustion and formation of the n-Alkane-αω-dithiols from ethane through pentane,
Acta Chem. Scand., 1962, 16, 1863-1869. [all data]
Karty, Wu, et al., 2001
Karty, J.M.; Wu, Y.S.; Brauman, J.I.,
The RS-center dot HSR hydrogen bond: Acidities of alpha,omega- dithiols and electron affinities of their monoradicals,
J. Am. Chem. Soc., 2001, 123, 40, 9800-9805, https://doi.org/10.1021/ja0039684
. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Gas phase ion energetics data, References
- Symbols used in this document:
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 ΔrG° Free energy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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