Barium acetate
Numéro de catalogue B147892
:
543-80-6
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.
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.
[Compound]
Name
ion-exchanged
Quantity
0 (± 1) mol
Type
reactant
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+]
|
[Compound]
|
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.
[Compound]
Name
ion-exchanged
Quantity
0 (± 1) mol
Type
reactant
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+]
|
[Compound]
|
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.
[Compound]
Name
ion-exchanged
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
Name
Name
Name
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+]
|
[Compound]
|
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. |
