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66071-81-6

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Basic Information
CAS No.: 66071-81-6
Name: CALCIUM STEARATE
Molecular Structure:
Molecular Structure of 66071-81-6 (CALCIUM STEARATE)
Formula: C36H70CaO4
Molecular Weight: 607.02
Synonyms: Hydrogenatedtallow acid calcium salt;
EINECS: 266-106-6
Melting Point: 179oC
Boiling Point: 359.4 °C at 760 mmHg
Flash Point: 162.4 °C
Safety: 22-24/25
PSA: 80.26000
LogP: 9.99560
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Specification

The Fatty acids, tallow,hydrogenated, calcium salts, with the CAS registry number 66071-81-6, is also known as Octadecanoic acid, calcium salt (2:1). It belongs to the classification code of TSCA UVCB. Its EINECS registry number is 216-472-8. This chemical's molecular formula is C36H70CaO4 and molecular weight is 607.02. What's more, both its IUPAC name and systematic name are the same which is called Calcium octadecanoate. When you are dealing with this chemical, you should be very careful. The gas can not be breathed. You should avoid contacting with skin and eyes.

Physical properties about Fatty acids, tallow,hydrogenated, calcium salts are: (1)ACD/LogP: 8.216; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.42; (4)ACD/LogD (pH 7.4): 5.63; (5)ACD/BCF (pH 5.5): 165268.90; (6)ACD/BCF (pH 7.4): 2651.33; (7)ACD/KOC (pH 5.5): 112327.90; (8)ACD/KOC (pH 7.4): 1802.02; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 16; (12)Polar Surface Area: 37.3 Å2; (13)Flash Point: 162.4 °C; (14)Enthalpy of Vaporization: 63.84 kJ/mol; (15)Boiling Point: 359.4 °C at 760 mmHg ; (16)Vapour Pressure: 8.58E-06 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: [Ca+2].[O-]C(=O)CCCCCCCCCCCCCCCCC.[O-]C(=O)CCCCCCCCCCCCCCCCC
(2) InChI: InChI=1S/2C18H36O2.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*2-17H2,1H3,(H,19,20);/q;;+2/p-2
(3) InChIKey: CJZGTCYPCWQAJB-UHFFFAOYSA-L