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molecular formula C4H6BaO4<br>Ba(C2H3O2)2 B147892 Barium acetate CAS No. 543-80-6

Barium acetate

Numéro de catalogue B147892
Poids moléculaire: 255.41 g/mol
Clé InChI: ITHZDDVSAWDQPZ-UHFFFAOYSA-L
Attention: Uniquement pour un usage de recherche. Non destiné à un usage humain ou vétérinaire.
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Patent
US05262148

Procedure details

Aqueous solutions of barium acetate (0.02 mol/1) and sodium sulfate (0.02 mol/1) were prepared by dissolving 11.043 gm of barium acetate (special reagent grade) and 2.926 gm of sodium sulfate (special reagent grade) each into 2,000 gm of ion-exchanged water. Each solution was heated at 85° C. Then, 6.53 gm of barium sulfate powder was obtained in the same manner as in Example 1.
Quantity
11.043 g
Type
reactant
Reaction Step One
Quantity
2.926 g
Type
reactant
Reaction Step One
[Compound]
Name
ion-exchanged
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
Name
Quantity
0 (± 1) mol
Type
solvent
Reaction Step One
Name
barium acetate
Name
sodium sulfate
Name
barium sulfate

Identifiers

REACTION_CXSMILES
[C:1]([O-:4])(=[O:3])[CH3:2].[Ba+2:5].[C:6]([O-:9])(=[O:8])[CH3:7].[S:10]([O-:14])([O-:13])(=[O:12])=[O:11].[Na+:15].[Na+]>O>[C:1]([O-:4])(=[O:3])[CH3:2].[Ba+2:5].[C:6]([O-:9])(=[O:8])[CH3:7].[S:10]([O-:14])([O-:13])(=[O:12])=[O:11].[Na+:15].[Na+:15].[S:10]([O-:14])([O-:13])(=[O:12])=[O:11].[Ba+2:5] |f:0.1.2,3.4.5,7.8.9,10.11.12,13.14|

Inputs

Step One
Name
Quantity
11.043 g
Type
reactant
Smiles
C(C)(=O)[O-].[Ba+2].C(C)(=O)[O-]
Name
Quantity
2.926 g
Type
reactant
Smiles
S(=O)(=O)([O-])[O-].[Na+].[Na+]
Name
ion-exchanged
Quantity
0 (± 1) mol
Type
reactant
Smiles
Name
Quantity
0 (± 1) mol
Type
solvent
Smiles
O

Conditions

Temperature
Control Type
UNSPECIFIED
Setpoint
85 °C
Other
Conditions are dynamic
1
Details
See reaction.notes.procedure_details.

Outcomes

Product
Name
barium acetate
Type
product
Smiles
C(C)(=O)[O-].[Ba+2].C(C)(=O)[O-]
Measurements
Type Value Analysis
AMOUNT: AMOUNT 0.02 mol
Name
sodium sulfate
Type
product
Smiles
S(=O)(=O)([O-])[O-].[Na+].[Na+]
Measurements
Type Value Analysis
AMOUNT: AMOUNT 0.02 mol
Name
barium sulfate
Type
product
Smiles
S(=O)(=O)([O-])[O-].[Ba+2]
Measurements
Type Value Analysis
AMOUNT: MASS 6.53 g

Source

Source
Open Reaction Database (ORD)
Description
The Open Reaction Database (ORD) is an open-access schema and infrastructure for structuring and sharing organic reaction data, including a centralized data repository. The ORD schema supports conventional and emerging technologies, from benchtop reactions to automated high-throughput experiments and flow chemistry. Our vision is that a consistent data representation and infrastructure to support data sharing will enable downstream applications that will greatly improve the state of the art with respect to computer-aided synthesis planning, reaction prediction, and other predictive chemistry tasks.
Patent
US05262148

Procedure details

Aqueous solutions of barium acetate (0.02 mol/1) and sodium sulfate (0.02 mol/1) were prepared by dissolving 11.043 gm of barium acetate (special reagent grade) and 2.926 gm of sodium sulfate (special reagent grade) each into 2,000 gm of ion-exchanged water. Each solution was heated at 85° C. Then, 6.53 gm of barium sulfate powder was obtained in the same manner as in Example 1.
Quantity
11.043 g
Type
reactant
Reaction Step One
Quantity
2.926 g
Type
reactant
Reaction Step One
[Compound]
Name
ion-exchanged
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
Name
Quantity
0 (± 1) mol
Type
solvent
Reaction Step One
Name
barium acetate
Name
sodium sulfate
Name
barium sulfate

Identifiers

REACTION_CXSMILES
[C:1]([O-:4])(=[O:3])[CH3:2].[Ba+2:5].[C:6]([O-:9])(=[O:8])[CH3:7].[S:10]([O-:14])([O-:13])(=[O:12])=[O:11].[Na+:15].[Na+]>O>[C:1]([O-:4])(=[O:3])[CH3:2].[Ba+2:5].[C:6]([O-:9])(=[O:8])[CH3:7].[S:10]([O-:14])([O-:13])(=[O:12])=[O:11].[Na+:15].[Na+:15].[S:10]([O-:14])([O-:13])(=[O:12])=[O:11].[Ba+2:5] |f:0.1.2,3.4.5,7.8.9,10.11.12,13.14|

Inputs

Step One
Name
Quantity
11.043 g
Type
reactant
Smiles
C(C)(=O)[O-].[Ba+2].C(C)(=O)[O-]
Name
Quantity
2.926 g
Type
reactant
Smiles
S(=O)(=O)([O-])[O-].[Na+].[Na+]
Name
ion-exchanged
Quantity
0 (± 1) mol
Type
reactant
Smiles
Name
Quantity
0 (± 1) mol
Type
solvent
Smiles
O

Conditions

Temperature
Control Type
UNSPECIFIED
Setpoint
85 °C
Other
Conditions are dynamic
1
Details
See reaction.notes.procedure_details.

Outcomes

Product
Name
barium acetate
Type
product
Smiles
C(C)(=O)[O-].[Ba+2].C(C)(=O)[O-]
Measurements
Type Value Analysis
AMOUNT: AMOUNT 0.02 mol
Name
sodium sulfate
Type
product
Smiles
S(=O)(=O)([O-])[O-].[Na+].[Na+]
Measurements
Type Value Analysis
AMOUNT: AMOUNT 0.02 mol
Name
barium sulfate
Type
product
Smiles
S(=O)(=O)([O-])[O-].[Ba+2]
Measurements
Type Value Analysis
AMOUNT: MASS 6.53 g

Source

Source
Open Reaction Database (ORD)
Description
The Open Reaction Database (ORD) is an open-access schema and infrastructure for structuring and sharing organic reaction data, including a centralized data repository. The ORD schema supports conventional and emerging technologies, from benchtop reactions to automated high-throughput experiments and flow chemistry. Our vision is that a consistent data representation and infrastructure to support data sharing will enable downstream applications that will greatly improve the state of the art with respect to computer-aided synthesis planning, reaction prediction, and other predictive chemistry tasks.
Patent
US05262148

Procedure details

Aqueous solutions of barium acetate (0.02 mol/1) and sodium sulfate (0.02 mol/1) were prepared by dissolving 11.043 gm of barium acetate (special reagent grade) and 2.926 gm of sodium sulfate (special reagent grade) each into 2,000 gm of ion-exchanged water. Each solution was heated at 85° C. Then, 6.53 gm of barium sulfate powder was obtained in the same manner as in Example 1.
Quantity
11.043 g
Type
reactant
Reaction Step One
Quantity
2.926 g
Type
reactant
Reaction Step One
[Compound]
Name
ion-exchanged
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
Name
Quantity
0 (± 1) mol
Type
solvent
Reaction Step One

Identifiers

REACTION_CXSMILES
[C:1]([O-:4])(=[O:3])[CH3:2].[Ba+2:5].[C:6]([O-:9])(=[O:8])[CH3:7].[S:10]([O-:14])([O-:13])(=[O:12])=[O:11].[Na+:15].[Na+]>O>[C:1]([O-:4])(=[O:3])[CH3:2].[Ba+2:5].[C:6]([O-:9])(=[O:8])[CH3:7].[S:10]([O-:14])([O-:13])(=[O:12])=[O:11].[Na+:15].[Na+:15].[S:10]([O-:14])([O-:13])(=[O:12])=[O:11].[Ba+2:5] |f:0.1.2,3.4.5,7.8.9,10.11.12,13.14|

Inputs

Step One
Name
Quantity
11.043 g
Type
reactant
Smiles
C(C)(=O)[O-].[Ba+2].C(C)(=O)[O-]
Name
Quantity
2.926 g
Type
reactant
Smiles
S(=O)(=O)([O-])[O-].[Na+].[Na+]
Name
ion-exchanged
Quantity
0 (± 1) mol
Type
reactant
Smiles
Name
Quantity
0 (± 1) mol
Type
solvent
Smiles
O

Conditions

Temperature
Control Type
UNSPECIFIED
Setpoint
85 °C
Other
Conditions are dynamic
1
Details
See reaction.notes.procedure_details.

Outcomes

Product
Name
Type
product
Smiles
C(C)(=O)[O-].[Ba+2].C(C)(=O)[O-]
Measurements
Type Value Analysis
AMOUNT: AMOUNT 0.02 mol
Name
Type
product
Smiles
S(=O)(=O)([O-])[O-].[Na+].[Na+]
Measurements
Type Value Analysis
AMOUNT: AMOUNT 0.02 mol
Name
Type
product
Smiles
S(=O)(=O)([O-])[O-].[Ba+2]
Measurements
Type Value Analysis
AMOUNT: MASS 6.53 g

Source

Source
Open Reaction Database (ORD)
Description
The Open Reaction Database (ORD) is an open-access schema and infrastructure for structuring and sharing organic reaction data, including a centralized data repository. The ORD schema supports conventional and emerging technologies, from benchtop reactions to automated high-throughput experiments and flow chemistry. Our vision is that a consistent data representation and infrastructure to support data sharing will enable downstream applications that will greatly improve the state of the art with respect to computer-aided synthesis planning, reaction prediction, and other predictive chemistry tasks.
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