Thiourea
- Formula: CH4N2S
- Molecular weight: 76.121
- IUPAC Standard InChI: InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)
- IUPAC Standard InChIKey: UMGDCJDMYOKAJW-UHFFFAOYSA-N
- CAS Registry Number: 62-56-6
- 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: Urea, thio-; β-Thiopseudourea; Pseudothiourea; Pseudourea, 2-thio-; Thiocarbamide; THU; 2-Thiourea; (NH2)2CS; Sulourea; Urea, 2-thio-; USAF EK-497; Isothiourea; Rcra waste number U219; Thiocarbonic acid diamide; Thiomocovina; 2-Thiopseudourea; Tsizp 34; UN 2877; Sulfourea; NSC 5033
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Condensed phase thermochemistry data
Go To: Top, 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 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°solid | -89.1 ± 0.5 | kJ/mol | Ccr | Gomez and Sabbah, 1982 | ALS |
| ΔfH°solid | -90.0 | kJ/mol | Ccb | Becker and Roth, 1934 | hf_H2SO4.10,000H2O=-900.752 kJ/mol; ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔcH°solid | -1478.03 ± 0.45 | kJ/mol | Ccr | Gomez and Sabbah, 1982 | ALS |
| ΔcH°solid | -1474.4 ± 2.1 | kJ/mol | Ccr | Sunner, 1946 | Reanalyzed by Cox and Pilcher, 1970, Original value = -1483.7 kJ/mol; ALS |
| ΔcH°solid | -1488. ± 0.8 | kJ/mol | Ccb | Becker and Roth, 1934 | hf_H2SO4.10,000H2O=-900.752 kJ/mol; ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| S°solid,1 bar | 115.8 | J/mol*K | N/A | Westrum and Chang, 1967 | DH |
Constant pressure heat capacity of solid
| Cp,solid (J/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 96.90 | 298.15 | Torres Gomez and Sabbah, 1982 | Cp data given as 1.273 J/g*K. Data from 67WES/CHA.; DH |
| 96.90 | 298.15 | Westrum and Chang, 1967 | Temperature range.; DH |
Gas phase ion energetics 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 evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
Data compiled as indicated in comments:
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 |
|---|---|---|---|---|---|
| Proton affinity (review) | 893.7 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
| Quantity | Value | Units | Method | Reference | Comment |
| Gas basicity | 863.9 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 8.50 | EI | Baldwin, Loudon, et al., 1976 | LLK |
| 7.9 | PE | Debies and Rabalais, 1974 | LLK |
| 8.50 ± 0.05 | EI | Baldwin, Maccoll, et al., Ind. 1966 | RDSH |
| 8.50 | PE | Mines and Thompson, 1975 | Vertical value; LLK |
| 8.41 ± 0.03 | PE | Guimon, Pfister-Guillouzo, et al., 1974 | Vertical value; LLK |
| 8.41 | PE | Guimon, Gonbeau, et al., 1974 | Vertical value; LLK |
References
Go To: Top, 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.
Gomez and Sabbah, 1982
Gomez, L.A.T.; Sabbah, R.,
Thermodynamique de substances soufrees. IV. Etude thermochimique de la thiouree, de la thiosemicarbazide et de la thiocarbohydrazide,
Thermochim. Acta, 1982, 57, 67-81. [all data]
Becker and Roth, 1934
Becker, G.; Roth, W.A.,
Zur bestimmung der verbrennungswarme von organischen schwefelverbindunge,
Z. Phys. Chem., 1934, 169, 287-296. [all data]
Sunner, 1946
Sunner, S.,
Determination of combustion heats of organo-sulphur compounds,
Svensk. Kim. Tidr., 1946, 58, 71-81. [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]
Westrum and Chang, 1967
Westrum, E.F., Jr.; Chang, E.,
Properties thermiques cryogenetiques de la thio-uree ferroelectrique,
Colloq. Internat. du, 1967, C.N.R.S. (156), 163-173. [all data]
Torres Gomez and Sabbah, 1982
Torres Gomez, L.A.F.; Sabbah, R.,
Thermodynamic de substances soufrees. IV. Etude thermochimique de las thiouree, de la thiosemicarbazide et de la thiocarbohydrazide,
Thermochim. Acta, 1982, 57, 67-81. [all data]
Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G.,
Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update,
J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018
. [all data]
Baldwin, Loudon, et al., 1976
Baldwin, M.A.; Loudon, A.G.; Maccoll, A.; Webb, K.S.,
The nature and fragmentation pathways of the molecular ions of some arylureas, arylthioureas, acetanilides, thioacetanilides and related compounds,
Org. Mass Spectrom., 1976, 11, 1181. [all data]
Debies and Rabalais, 1974
Debies, T.P.; Rabalais, J.W.,
Electronic structure of amino acids and ureas,
J. Electron Spectrosc. Relat. Phenom., 1974, 3, 315. [all data]
Baldwin, Maccoll, et al., Ind. 1966
Baldwin, M.; Maccoll, A.; Kirkien-Konasiewicz, A.; Saville, B.,
Ionisation potentials of the N-methylated thioureas,
Chem., Ind. 1966, 286. [all data]
Mines and Thompson, 1975
Mines, G.W.; Thompson, H.W.,
The photoelectron spectra of amides, thioamides, ureas and thioureas,
Spectrochim. Acta, 1975, 31, 137. [all data]
Guimon, Pfister-Guillouzo, et al., 1974
Guimon, C.; Pfister-Guillouzo, G.; Arbelot, M.; Chanon, M.,
Electronic structure of sulphur compounds. VII. Photoelectron spectra of thiocarbonyl J. Heterocycl. Chem..,
Tetrahedron, 1974, 30, 3831. [all data]
Guimon, Gonbeau, et al., 1974
Guimon, C.; Gonbeau, D.; Pfister-Guillouzo, G.; Asbrink, L.; Sandstrom, J.,
Electronic structure of sulphur compounds. VI. Photoelectron spectra of some simple thiocarbonyl compounds,
J. Electron Spectrosc. Relat. Phenom., 1974, 4, 49. [all data]
Notes
Go To: Top, Condensed phase thermochemistry data, Gas phase ion energetics data, References
- Symbols used in this document:
Cp,solid Constant pressure heat capacity of solid S°solid,1 bar Entropy of solid at standard conditions (1 bar) ΔcH°solid Enthalpy of combustion of solid at standard conditions ΔfH°solid Enthalpy of formation of solid at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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