Formamide, N,N-dimethyl-
- Formula: C3H7NO
- Molecular weight: 73.0938
- IUPAC Standard InChIKey: ZMXDDKWLCZADIW-UHFFFAOYSA-N
- CAS Registry Number: 68-12-2
- 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: Dimethylformamide; DMF; DMF (amide); DMFA; N-Formyldimethylamine; N,N-Dimethylformamide; HCON(CH3)2; Formyldimethylamine; Dimethylforamide; Dimethylformamid; Dimetilformamide; Dwumetyloformamid; N,N-Dimethylmethanamide; NSC-5356; U-4224; Dimethylamid kyseliny mravenci; Dimetylformamidu; NCI-C60913; UN 2265; DMF (dimethylformamide); N,N-Dimethylformaldehyde
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Condensed phase thermochemistry data
Go To: Top, Reaction 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 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 | -239.4 ± 1.2 | kJ/mol | Ccb | Vasil'eva, Zhil'tsova, et al., 1972 | ALS |
ΔfH°liquid | -239.0 | kJ/mol | Ccb | Medard and Thomas, 1957 | Heat of combustion corrected for pressure; ALS |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°liquid | -1941.6 ± 1.2 | kJ/mol | Ccb | Vasil'eva, Zhil'tsova, et al., 1972 | ALS |
ΔcH°liquid | -1941.9 | kJ/mol | Ccb | Medard and Thomas, 1957 | Heat of combustion corrected for pressure; ALS |
Constant pressure heat capacity of liquid
Cp,liquid (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
146.05 | 298.15 | Grolier, Roux-Desgranges, et al., 1993 | DH |
148.16 | 298.15 | Kolker, Kulikov, et al., 1992 | T = 283 to 323 K.; DH |
149.28 | 308. | Kulikov, Krestov, et al., 1989 | DH |
150.0 | 298.15 | Petrov, Peshekhodov, et al., 1989 | T = 258.15, 278.15, 298.15, 318.15 K.; DH |
148.36 | 298.15 | Zegers and Somsen, 1984 | DH |
150.5 | 298.15 | Vorob'ev and Yakovlev, 1982 | T = 297.15 to 299.15 K. Cp given as 2.059 J/g*K.; DH |
150.8 | 298.15 | de Visser and Somsen, 1979 | DH |
120.5 | 298. | Marchidan and Ciopec, 1978 | T = 298 to 427 K. Mean value over range.; DH |
148. | 298.15 | De Visser, Perron, et al., 1977 | DH |
148. | 298. | De Visser, Perron, et al., 1977 | One temperature only.; DH |
150.8 | 298.15 | De Visser, Perron, et al., 1977, 2 | DH |
146. | 298.15 | Bonner and Cerutti, 1976 | DH |
152.0 | 298.15 | de Visser and Somsen, 1974 | DH |
156.69 | 298. | Geller, 1961 | T = 273 to 323 K.; DH |
Reaction thermochemistry data
Go To: Top, 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 as indicated in comments:
B - John E. Bartmess
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
RCD - Robert C. Dunbar
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: C7H7NO3- + C3H7NO = (C7H7NO3- • C3H7NO)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 25. ± 6.7 | kJ/mol | IMRE | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 70°C.; B |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
25. | 343. | PHPMS | Chowdhury, 1987 | gas phase; M |
25. | 343. | PHPMS | Chowdhury, 1987 | gas phase; M |
By formula: C6H5NO2- + C3H7NO = (C6H5NO2- • C3H7NO)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 26. ± 6.7 | kJ/mol | IMRE | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 70°C.; B |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
26. | 343. | PHPMS | Chowdhury, 1987 | gas phase; M |
By formula: C7H4N2O2- + C3H7NO = (C7H4N2O2- • C3H7NO)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 16. ± 6.7 | kJ/mol | IMRE | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 70°C.; B |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
16. | 343. | PHPMS | Chowdhury, 1987 | gas phase; M |
By formula: C6H4FNO2- + C3H7NO = (C6H4FNO2- • C3H7NO)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 25. ± 6.7 | kJ/mol | IMRE | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 70°C.; B |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
25. | 343. | PHPMS | Chowdhury, 1987 | gas phase; M |
By formula: C6H4FNO2- + C3H7NO = (C6H4FNO2- • C3H7NO)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 25. ± 6.7 | kJ/mol | IMRE | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 70°C.; B |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
25. | 343. | PHPMS | Chowdhury, 1987 | gas phase; M |
By formula: C6H4FNO2- + C3H7NO = (C6H4FNO2- • C3H7NO)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 23. ± 6.7 | kJ/mol | IMRE | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 70°C.; B |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
23. | 343. | PHPMS | Chowdhury, 1987 | gas phase; M |
By formula: C7H7NO3- + C3H7NO = (C7H7NO3- • C3H7NO)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 26. ± 6.7 | kJ/mol | IMRE | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 70°C.; B |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
26. | 343. | PHPMS | Chowdhury, 1987 | gas phase; M |
By formula: C7H7NO2- + C3H7NO = (C7H7NO2- • C3H7NO)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 26. ± 6.7 | kJ/mol | IMRE | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 70°C.; B |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
26. | 343. | PHPMS | Chowdhury, 1987 | gas phase; M |
By formula: C6H4N2O4- + C3H7NO = (C6H4N2O4- • C3H7NO)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 10. ± 6.7 | kJ/mol | IMRE | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 70°C.; B |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
10. | 343. | PHPMS | Chowdhury, 1987 | gas phase; M |
By formula: C6H4N2O4- + C3H7NO = (C6H4N2O4- • C3H7NO)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 19. ± 6.7 | kJ/mol | IMRE | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 70°C.; B |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
19. | 343. | PHPMS | Chowdhury, 1987 | gas phase; M |
By formula: C7H7NO2- + C3H7NO = (C7H7NO2- • C3H7NO)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 26. ± 6.7 | kJ/mol | IMRE | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 70°C.; B |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
26. | 343. | PHPMS | Chowdhury, 1987 | gas phase; M |
By formula: C6F4O2- + C3H7NO = (C6F4O2- • C3H7NO)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 11. ± 6.7 | kJ/mol | IMRE | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 70°C.; B |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
11. | 343. | PHPMS | Chowdhury, 1987 | gas phase; M |
By formula: C6H4O2- + C3H7NO = (C6H4O2- • C3H7NO)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 18. ± 6.7 | kJ/mol | IMRE | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 70°C.; B |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
18. | 343. | PHPMS | Chowdhury, 1987 | gas phase; M |
By formula: C7H4N2O2- + C3H7NO = (C7H4N2O2- • C3H7NO)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 20. ± 6.7 | kJ/mol | IMRE | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 70°C.; B |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
20. | 343. | PHPMS | Chowdhury, 1987 | gas phase; M |
By formula: K+ + C3H7NO = (K+ • C3H7NO)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 123. | kJ/mol | CIDT | Klassen, Anderson, et al., 1996 | RCD |
ΔrH° | 130. | kJ/mol | HPMS | Sunner, 1984 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 110. | J/mol*K | HPMS | Sunner, 1984 | gas phase; M |
By formula: C7H4N2O2- + C3H7NO = (C7H4N2O2- • C3H7NO)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 19. ± 6.7 | kJ/mol | IMRE | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 70°C.; B |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
19. | 343. | PHPMS | Chowdhury, 1987 | gas phase; M |
C7H4F3NO2- + = (C7H4F3NO2- •
)
By formula: C7H4F3NO2- + C3H7NO = (C7H4F3NO2- • C3H7NO)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 20. ± 6.7 | kJ/mol | IMRE | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 70°C.; B |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
20. | 343. | PHPMS | Chowdhury, 1987 | gas phase; M |
By formula: Na+ + C3H7NO = (Na+ • C3H7NO)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 156. ± 4. | kJ/mol | CIDT | Armentrout and Rodgers, 2000 | See 96KLA/AND?; RCD |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
126. | 298. | IMRE | McMahon and Ohanessian, 2000 | Anchor alanine=39.89; RCD |
C3H6NO- + =
By formula: C3H6NO- + H+ = C3H7NO
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 1670. ± 17. | kJ/mol | G+TS | DePuy, Grabowski, et al., 1985 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1640. ± 17. | kJ/mol | IMRB | DePuy, Grabowski, et al., 1985 | gas phase; B |
By formula: Li+ + C3H7NO = (Li+ • C3H7NO)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 210. | kJ/mol | ICR | Staley and Beauchamp, 1975 | gas phase; switching reaction(Li+)H2O, from graph; Dzidic and Kebarle, 1970 extrapolated; M |
By formula: (K+ • 2C3H7NO) + C3H7NO = (K+ • 3C3H7NO)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 63. | kJ/mol | HPMS | Sunner, 1984 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 75. | J/mol*K | HPMS | Sunner, 1984 | gas phase; M |
By formula: (K+ • 3C3H7NO) + C3H7NO = (K+ • 4C3H7NO)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 54. | kJ/mol | HPMS | Sunner, 1984 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 100. | J/mol*K | HPMS | Sunner, 1984 | gas phase; M |
By formula: (K+ • C3H7NO) + C3H7NO = (K+ • 2C3H7NO)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 88. | kJ/mol | HPMS | Sunner, 1984 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 84. | J/mol*K | HPMS | Sunner, 1984 | gas phase; M |
References
Go To: Top, Condensed phase thermochemistry data, Reaction thermochemistry data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Vasil'eva, Zhil'tsova, et al., 1972
Vasil'eva, T.F.; Zhil'tsova, E.N.; Vvedenskii, A.A.,
Enthalpies of combustion of NN-dimethylformamide and NN-dimethylacetamide,
Russ. J. Phys. Chem. (Engl. Transl.), 1972, 46, 315. [all data]
Medard and Thomas, 1957
Medard, L.; Thomas, M.,
Chaleur de combustion de onze substances explosives ou apparentees a des explosifs,
Mem. Poudres, 1957, 39, 195-208. [all data]
Grolier, Roux-Desgranges, et al., 1993
Grolier, J.-P.E.; Roux-Desgranges, G.; Berkane, M.; Jimenez, E.; Wilhelm, E.,
Heat capacities and densities of mixtures of very polar substances 2. Mixtures containing N,N-dimethylformamide,
J. Chem. Thermodynam., 1993, 25(1), 41-50. [all data]
Kolker, Kulikov, et al., 1992
Kolker, A.M.; Kulikov, M.V.; Krestov, Al.G.,
Volumes and heat capacities of binary non-aqueous mixtures. Part 2. The systems acetonitrile-N,N-dimethylformamide and acetonitrile-hexamethylphosphoric triamide,
Thermochim. Acta, 1992, 211, 73-84. [all data]
Kulikov, Krestov, et al., 1989
Kulikov, M.V.; Krestov, A.G.; Safonova, L.P.; Kolker, A.M.,
Excess thermodynamic functions in the systems water + N-methylformamide, and water + N,N-dimethylformamide, Sbornik Nauch Trud., Termodin. rast. neelect., Ivanovo,
Inst. nevod. rast., 1989, Akad. [all data]
Petrov, Peshekhodov, et al., 1989
Petrov, A.N.; Peshekhodov, P.B.; Al'per, G.A.,
Heat capacity of non-aqueous solutions of non-electrolyts with N,N-dimethylformamide as a base, Sbornik Nauch. Trud., Termodin. Rast. neelect., Ivanovo,
Inst. nevod. rast., 1989, Akad. [all data]
Zegers and Somsen, 1984
Zegers, H.C.; Somsen, G.,
Partial molar volumes and heat capacities in (dimethylformamide + an n-alkanol),
J. Chem. Thermodynam., 1984, 16, 225-235. [all data]
Vorob'ev and Yakovlev, 1982
Vorob'ev, A.F.; Yakovlev, P.N.,
The specific heats of dimethylformamide-water and hexamethylphosphoramide-water mixtures,
Zhur. Fiz. Khim., 1982, 56, 1933-1936. [all data]
de Visser and Somsen, 1979
de Visser, C.; Somsen, G.,
Thermochemical behavior of mixtures of N,N-dimethylformamide with dimethylsulfoxide, acetonitrile, and N-methylformamide: volumes and heat capacities,
J. Solution Chem., 1979, 8, 593-600. [all data]
Marchidan and Ciopec, 1978
Marchidan, D.I.; Ciopec, M.,
Relative enthalpies and related thermodynamic functions of some organic compounds by drop calorimetry,
J. Therm. Anal., 1978, 14, 131-150. [all data]
De Visser, Perron, et al., 1977
De Visser, C.; Perron, G.; Desnoyers, J.E.,
Volumes and heat capacities of ternary aqueous systems at 25°C. Mixtures of urea, tert-butyl alcohol, N,N-dimethylformamide, and water,
J. Amer. Chem. Soc., 1977, 99, 5894-5900. [all data]
De Visser, Perron, et al., 1977, 2
De Visser, C.; Perron, G.; Desnoyers, J.E.; Heuvelsland, W.J.M.; Somsen, G.,
Volumes and heat capacities of mixtures of N,N-dimethylformamide and water at 298.15 K,
J. Chem. Eng. Data, 1977, 22, 74-79. [all data]
Bonner and Cerutti, 1976
Bonner, O.D.; Cerutti, P.J.,
The partial molar heat capacities of some solutes in water and deuterium oxide,
J. Chem. Thermodynam., 1976, 8, 105-111. [all data]
de Visser and Somsen, 1974
de Visser, C.; Somsen, G.,
Molar heat capacities of binary mixtures of water and some amides at 298.15 K,
Z. Physik. Chem. [N.F.], 1974, 92, 159-162. [all data]
Geller, 1961
Geller, B.E.,
Some physicochemical properties of dimethylformamide,
Zhur. Fiz. Khim., 1961, 35, 2210-2216. [all data]
Chowdhury, Grimsrud, et al., 1987
Chowdhury, S.; Grimsrud, E.P.; Kebarle, P.,
Bonding of Charged Delocalized Anions to Protic and Dipolar Aprotic Solvent Molecules,
J. Phys. Chem., 1987, 91, 10, 2551, https://doi.org/10.1021/j100294a021
. [all data]
Chowdhury, 1987
Chowdhury, S. Grimsrud,
Bonding of Charge Delocalized Anions to Protic and Dipolar Aprotic Solvents,
J. Phys. Chem., 1987, 91, 10, 2551, https://doi.org/10.1021/j100294a021
. [all data]
Klassen, Anderson, et al., 1996
Klassen, J.S.; Anderson, S.G.; Blades, A.T.; Kebarle, P.,
Reaction Enthalpies for M+L = M+ + L, Where M+ = Na+ and K+ and L = Acetamide, N-Methylacetamide, N,N-Dimethylacetamide, Glycine, and Glycylglycine, from Determinations of the Collision-Induced Dissociation Thresholds,
J. Phys. Chem., 1996, 100, 33, 14218, https://doi.org/10.1021/jp9608382
. [all data]
Sunner, 1984
Sunner, J. Kebarle,
Ion - Solvent Molecule Interactions in the Gas Phase. The Potassium Ion and Me2SO, DMA, DMF, and Acetone,
J. Am. Chem. Soc., 1984, 106, 21, 6135, https://doi.org/10.1021/ja00333a002
. [all data]
Armentrout and Rodgers, 2000
Armentrout, P.B.; Rodgers, M.T.,
An Absolute Sodium Cation Affinity Scale: Threshold Collision-Induced Dissociation Experiments and ab Initio Theory,
J. Phys. Chem A, 2000, 104, 11, 2238, https://doi.org/10.1021/jp991716n
. [all data]
McMahon and Ohanessian, 2000
McMahon, T.B.; Ohanessian, G.,
An Experimental and Ab Initio Study of the Nature of the Binding in Gas-Phase Complexes of Sodium Ions,
Chem. Eur. J., 2000, 6, 16, 2931, https://doi.org/10.1002/1521-3765(20000818)6:16<2931::AID-CHEM2931>3.0.CO;2-7
. [all data]
DePuy, Grabowski, et al., 1985
DePuy, C.H.; Grabowski, J.J.; Bierbaum, V.M.; Ingemann, S.; Nibbering, N.M.M.,
Gas-phase reactions of anions with methyl formate and N,N-dimethylformamide,
J. Am. Chem. Soc., 1985, 107, 1093. [all data]
Staley and Beauchamp, 1975
Staley, R.H.; Beauchamp, J.L.,
Intrinsic Acid - Base Properties of Molecules. Binding Energies of Li+ to pi - and n - Donor Bases,
J. Am. Chem. Soc., 1975, 97, 20, 5920, https://doi.org/10.1021/ja00853a050
. [all data]
Dzidic and Kebarle, 1970
Dzidic, I.; Kebarle, P.,
Hydration of the Alkali Ions in the Gas Phase. Enthalpies and Entropies of Reactions M+(H2O)n-1 + H2O = M+(H2O)n,
J. Phys. Chem., 1970, 74, 7, 1466, https://doi.org/10.1021/j100702a013
. [all data]
Notes
Go To: Top, Condensed phase thermochemistry data, Reaction thermochemistry data, References
- Symbols used in this document:
Cp,liquid Constant pressure heat capacity of liquid T Temperature ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔfH°liquid Enthalpy of formation of liquid at standard conditions ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions ΔrS° Entropy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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