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| CAS No.: | 151-01-9 |
|---|---|
| Name: | O-ethyl hydrogen dithiocarbonate |
| Article Data: | 40 |
| Molecular Structure: | |
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| Formula: | C3H6OS2 |
| Molecular Weight: | 122.212 |
| Synonyms: | Carbonicacid, dithio-, O-ethyl ester (8CI);Dithiocarbonic acid O-ethyl ester;Ethylxanthogenate;Ethylxanthate;Ethylxanthic acid;O-Ethyl dithiocarbonate;O-Ethylxanthate;Xanthate;Xanthic acid, ethyl-;Xanthogenic acid;Xanthogenicacid, ethyl-; |
| EINECS: | 205-780-8 |
| Density: | 1.181 g/cm3 |
| Melting Point: | 140 °C |
| Boiling Point: | 120.5 °C at 760mmHg |
| Flash Point: | 26.7 °C |
| PSA: | 91.12000 |
| LogP: | 1.78530 |
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Consensus Reports
Reported in EPA TSCA Inventory.
Specification
The Ethylxanthate is an organic compound with the formula C3H6OS2. The IUPAC name of this chemical is ethoxymethanedithioic acid. With the CAS registry number 151-01-9, it is also named as Carbonic acid, dithio-, O-ethyl ester. The classification codes are Anti-infective agents; Mutation data. Additionally, the related registry numbers are 140-89-6 (potassium salt) and 140-90-9 (hydrochloride salt). When heated to decomposition Ethylxanthate emits toxic vapors of SOx.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.94; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.35; (4)ACD/LogD (pH 7.4): -1.68; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.39; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.548; (13)Molar Refractivity: 32.87 cm3; (14)Molar Volume: 103.4 cm3; (15)Polarizability: 13.03×10-24 cm3; (16)Surface Tension: 46.1 dyne/cm; (17)Enthalpy of Vaporization: 34.38 kJ/mol; (18)Vapour Pressure: 18.2 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Exact Mass: 121.986006; (21)MonoIsotopic Mass: 121.986006; (22)Topological Polar Surface Area: 42.3; (23)Heavy Atom Count: 6.
People can use the following data to convert to the molecule structure.
1. SMILES:S=C(OCC)S
2. InChI:InChI=1/C3H6OS2/c1-2-4-3(5)6/h2H2,1H3,(H,5,6)