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13373-97-2

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Basic Information
CAS No.: 13373-97-2
Name: 1-Eicosanethiol
Article Data: 3
Molecular Structure:
Molecular Structure of 13373-97-2 (1-Eicosanethiol)
Formula: C20H42S
Molecular Weight: 314.619
Synonyms: 1-Eicosanethiol;13373-97-2;icosane-1-thiol;Eicosyl Mercaptan;eicosanethiol;1-icosanethiol;ECT;Icosyl Mercaptan;SCHEMBL271560;DTXSID70158345;MFCD07779406;AKOS025396826;E0832;T71724;2-METHOXYCARBONYLAMINO-3H-BENZOIMIDAZOLE-5-CARBOXYLICACID
Density: 0.844 g/cm3
Melting Point: 38-41℃
Boiling Point: 383.4 °C at 760 mmHg
Flash Point: 163 °C
PSA: 38.80000
LogP: 7.95790
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Specification

The 1-Eicosanethiol is an organic compound with the formula C20H42S. The IUPAC name of this chemical is icosane-1-thiol. With the CAS registry number 13373-97-2, it is also named as eicosanethiol.

Physical properties about 1-Eicosanethiol are: (1)ACD/LogP: 10.81; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 10.81; (4)ACD/LogD (pH 7.4): 10.81; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#Freely Rotating Bonds: 19; (10)Polar Surface Area: 25.3 Å2; (11)Index of Refraction: 1.462; (12)Molar Refractivity: 102.6 cm3; (13)Molar Volume: 372.7 cm3; (14)Polarizability: 40.67×10-24cm3; (15)Surface Tension: 31 dyne/cm; (16)Density: 0.844 g/cm3; (17)Flash Point: 163 °C; (18)Enthalpy of Vaporization: 60.71 kJ/mol; (19)Boiling Point: 383.4 °C at 760 mmHg; (20)Vapour Pressure: 9.76E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: SCCCCCCCCCCCCCCCCCCCC
(2)InChI: InChI=1/C20H42S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h21H,2-20H2,1H3
(3)InChIKey: YYHYWOPDNMFEAV-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C20H42S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h21H,2-20H2,1H3
(5)Std. InChIKey: YYHYWOPDNMFEAV-UHFFFAOYSA-N