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28393-04-6

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Basic Information
CAS No.: 28393-04-6
Name: 5,7-DODECADIYNEDIOIC ACID
Article Data: 5
Molecular Structure:
Molecular Structure of 28393-04-6 (5,7-DODECADIYNEDIOIC ACID)
Formula: C12H14O4
Molecular Weight: 222.241
Synonyms: 5,7-DODECADIYNEDIOIC ACID;5,7-DODECADIYNDIOIC ACID;TIMTEC-BB SBB008729;5,7-DODECADIYNEDIOIC ACID 98%
Density: 1.217 g/cm3
Melting Point: 142 °C
Boiling Point: 494.6 °C at 760 mmHg
Flash Point: 267 °C
Safety: 22-24/25
PSA: 74.60000
LogP: 1.50300
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Specification

The 5,7-Dodecadiynedioicacid, with CAS registry number 28393-04-6, has the systematic name of dodeca-5,7-diynedioic acid. Its molecular weight is 222.24. And the chemical formula of this chemical is C12H14O4. When use this chemical, do not breathe dust and avoid contact with skin and eyes.

Physical properties of 5,7-Dodecadiynedioicacid: (1)ACD/LogP: 2.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.3; (4)ACD/LogD (pH 7.4): -2.41; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 4.29; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.534; (14)Molar Refractivity: 56.78 cm3; (15)Molar Volume: 182.4 cm3; (16)Polarizability: 22.51×10-24cm3; (17)Surface Tension: 60.7 dyne/cm; (18)Density: 1.217 g/cm3; (19)Flash Point: 267 °C; (20)Enthalpy of Vaporization: 83.43 kJ/mol; (21)Boiling Point: 494.6 °C at 760 mmHg; (22)Vapour Pressure: 3.94E-11 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CCCC#CC#CCCCC(=O)O
(2)InChI: InChI=1/C12H14O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h5-10H2,(H,13,14)(H,15,16)
(3)InChIKey: SVCWXPPYJQWHRS-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C12H14O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h5-10H2,(H,13,14)(H,15,16)
(5)Std. InChIKey: SVCWXPPYJQWHRS-UHFFFAOYSA-N