-
Name
Phenolphthalein dibutyrate
- EINECS 263-646-4
- CAS No. 62625-15-4
- Density 1.225 g/cm3
- Solubility
- Melting Point
- Formula C28H26O6
- Boiling Point 597.7 °C at 760 mmHg
- Molecular Weight 458.511
- Flash Point 255.4 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms Butanoicacid, (3-oxo-1(3H)-isobenzofuranylidene)di-4,1-phenylene ester (9CI);Phenolphthalein,dibutyrate (6CI);NSC 83609;
- PSA 78.90000
- LogP 5.55990
Phenolphthalein dibutyrate Specification
The Phenolphthalein dibutyrate, with CAS registry number 62625-15-4, has the systematic name of (3-oxo-1,3-dihydro-2-benzofuran-1,1-diyl)dibenzene-4,1-diyl dibutanoate. Besides this, it is also called butanoic acid, (1,3-dihydro-3-oxo-1-isobenzofuranylidene)di-4,1-phenylene ester. And the chemical formula of this chemical is C28H26O6. What's more, its EINECS is 263-646-4.
Physical properties of Phenolphthalein dibutyrate: (1)ACD/LogP: 4.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.9; (4)ACD/LogD (pH 7.4): 4.9; (5)ACD/BCF (pH 5.5): 3132.26; (6)ACD/BCF (pH 7.4): 3132.26; (7)ACD/KOC (pH 5.5): 11064.44; (8)ACD/KOC (pH 7.4): 11064.44; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 78.9 Å2; (13)Index of Refraction: 1.585; (14)Molar Refractivity: 125.55 cm3; (15)Molar Volume: 374.1 cm3; (16)Polarizability: 49.77×10-24cm3; (17)Surface Tension: 49 dyne/cm; (18)Enthalpy of Vaporization: 89.02 kJ/mol; (19)Vapour Pressure: 3E-14 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Oc1ccc(cc1)C3(OC(=O)c2ccccc23)c4ccc(OC(=O)CCC)cc4)CCC
(2)InChI: InChI=1/C28H26O6/c1-3-7-25(29)32-21-15-11-19(12-16-21)28(24-10-6-5-9-23(24)27(31)34-28)20-13-17-22(18-14-20)33-26(30)8-4-2/h5-6,9-18H,3-4,7-8H2,1-2H3
(3)InChIKey: JKODXQNSKLMPQT-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C28H26O6/c1-3-7-25(29)32-21-15-11-19(12-16-21)28(24-10-6-5-9-23(24)27(31)34-28)20-13-17-22(18-14-20)33-26(30)8-4-2/h5-6,9-18H,3-4,7-8H2,1-2H3
(5)Std. InChIKey: JKODXQNSKLMPQT-UHFFFAOYSA-N
Related Products
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- Phenolphthalein diphosphate
- Phenolphthalein diphosphate calcium salt
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- Phenolphthalein diphosphate tetrasodium salt
- Phenolphthalein disulfate tripotassium salt trihydrate
- Phenolphthalein monophosphate dicyclohexylammonium salt
- Phenolphthalein monophosphate disodium salt
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