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CAS No.: | 16056-77-2 |
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Name: | GADOLINIUM ACETATE |
Article Data: | 6 |
Molecular Structure: | |
Formula: | C2H4O2.1/3Gd |
Molecular Weight: | 334.384 |
Synonyms: | Aceticacid, gadolinium(3+) salt (8CI,9CI);Gadolinium acetate (6CI,7CI);Gadoliniumtriacetate;Gadolinium tris(acetate);Gadolinium(3+) acetate;Gadolinium(III)acetate;AC1L4MGE;AR-1J1118;AR-1J1119;CID159771; |
EINECS: | 240-204-9 |
Boiling Point: | 117.1 °C at 760 mmHg |
Flash Point: | 40 °C |
Solubility: | soluble in water |
Appearance: | white to off-white crystals, possible acetic odor |
PSA: | 120.39000 |
LogP: | -3.73140 |
The Acetic acid,gadolinium(3+) salt (3:1) with CAS registry number of 16056-77-2 is also known as Gadolinium tris(acetate). The IUPAC name is Gadolinium(3+) triacetate. This chemical is a white to off-white crystal with possible acetic odor. In addition, the formula is C2H4O2.1/3Gd and the molecular weight is 112.46.
Physical properties about Acetic acid,gadolinium(3+) salt (3:1) are: (1)ACD/LogP: -0.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.07; (4)ACD/LogD (pH 7.4): -2.86; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.73; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 37.3Å2; (13)Flash Point: 40 °C; (14)Enthalpy of Vaporization: 23.7 kJ/mol; (15)Boiling Point: 117.1 °C at 760 mmHg; (16)Vapour Pressure: 13.9 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
1. SMILES: [Gd+3].O=C([O-])C.[O-]C(=O)C.[O-]C(=O)C
2. InChI: InChI=1/3C2H4O2.Gd/c3*1-2(3)4;/h3*1H3,(H,3,4);/q;;;+3/p-3
3. InChIKey: LYQGMALGKYWNIU-DFZHHIFOAW
4. Std. InChI: InChI=1S/3C2H4O2.Gd/c3*1-2(3)4;/h3*1H3,(H,3,4);/q;;;+3/p-3
5. Std. InChIKey: LYQGMALGKYWNIU-UHFFFAOYSA-K