Water-d
- Formula: DHO
- Molecular weight: 19.0214
- IUPAC Standard InChI: InChI=1S/H2O/h1H2/i/hD
- IUPAC Standard InChIKey: XLYOFNOQVPJJNP-DYCDLGHISA-N
- CAS Registry Number: 14940-63-7
- 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. - Isotopologues:
- Other names: Water-D1; HDO
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Gas 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.
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | -58.645 | kcal/mol | Review | Chase, 1998 | Data last reviewed in June, 1977 |
| Quantity | Value | Units | Method | Reference | Comment |
| S°gas,1 bar | 47.686 | cal/mol*K | Review | Chase, 1998 | Data last reviewed in June, 1977 |
Gas Phase Heat Capacity (Shomate Equation)
Cp° = A + B*t + C*t2 + D*t3 +
E/t2
H° − H°298.15= A*t + B*t2/2 +
C*t3/3 + D*t4/4 − E/t + F − H
S° = A*ln(t) + B*t + C*t2/2 + D*t3/3 −
E/(2*t2) + G
Cp = heat capacity (cal/mol*K)
H° = standard enthalpy (kcal/mol)
S° = standard entropy (cal/mol*K)
t = temperature (K) / 1000.
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| Temperature (K) | 298. to 1500. | 1500. to 6000. |
|---|---|---|
| A | 6.697001 | 11.12080 |
| B | 3.297601 | 1.495251 |
| C | 0.894373 | -0.243794 |
| D | -0.577462 | 0.015011 |
| E | 0.029468 | -2.596590 |
| F | -60.69560 | -66.52481 |
| G | 54.93850 | 55.87830 |
| H | -58.64510 | -58.64510 |
| Reference | Chase, 1998 | Chase, 1998 |
| Comment | Data last reviewed in June, 1977 | Data last reviewed in June, 1977 |
Gas phase ion energetics data
Go To: Top, Gas 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: Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
Ionization energy determinations
| IE (eV) | Method | Reference |
|---|---|---|
| 12.630 | PE | Botter and Carlier, 1977 |
References
Go To: Top, Gas 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.
Chase, 1998
Chase, M.W., Jr.,
NIST-JANAF Themochemical Tables, Fourth Edition,
J. Phys. Chem. Ref. Data, Monograph 9, 1998, 1-1951. [all data]
Botter and Carlier, 1977
Botter, R.; Carlier, J.,
Spectre de photoelectrons et calcul des facteurs de Franck-Condon pour H2O, D2O, HDO,
J. Electron Spectrosc. Relat. Phenom., 1977, 12, 55. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, References
- Symbols used in this document:
S°gas,1 bar Entropy of gas at standard conditions (1 bar) ΔfH°gas Enthalpy of formation of gas at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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