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CAS No.: | 24539-58-0 |
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Name: | PHTHALIC ACID MONO-N-HEPTYL ESTER |
Molecular Structure: | |
Formula: | C15H20O4 |
Molecular Weight: | 264.321 |
Synonyms: | 1,2-Benzenedicarboxylicacid, monoheptyl ester (9CI);Phthalic acid, heptyl ester (7CI);Phthalic acid,monoheptyl ester (8CI);Monoheptyl phthalate; |
EINECS: | 272-737-8 |
Density: | 1.106 g/cm3 |
Boiling Point: | 401.6 & #176;C at 760mmHg |
Flash Point: | 144.3 °C |
PSA: | 63.60000 |
LogP: | 3.51200 |
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This chemical is called 1,2-Benzenedicarboxylicacid, 1-heptyl ester, and it's also named as 1,2-Benzenedicarboxylic acid, monoheptyl ester. With the molecular formula of C15H20O4, its molecular weight is 264.32. The CAS registry number of this chemical is 24539-58-0.
Other characteristics of the 1,2-Benzenedicarboxylicacid, 1-heptyl ester can be summarised as followings: (1)ACD/LogP: 4.32; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.24; (4)ACD/LogD (pH 7.4): 1.22; (5)ACD/BCF (pH 5.5): 9.33; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 44.07; (8)ACD/KOC (pH 7.4): 4.28; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.521; (14)Molar Refractivity: 72.75 cm3; (15)Molar Volume: 238.8 cm3; (16)Polarizability: 28.84×10-24cm3; (17)Surface Tension: 43.3 dyne/cm; (18)Density: 1.106 g/cm3; (19)Flash Point: 144.3 °C; (20)Enthalpy of Vaporization: 68.82 kJ/mol; (21)Boiling Point: 401.6 °C at 760 mmHg; (22)Vapour Pressure: 3.59E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(OCCCCCCC)c1ccccc1C(=O)O
2.InChI: InChI=1/C15H20O4/c1-2-3-4-5-8-11-19-15(18)13-10-7-6-9-12(13)14(16)17/h6-7,9-10H,2-5,8,11H2,1H3,(H,16,17)
3.InChIKey: DMVQNBGDYPFJCC-UHFFFAOYAV