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616-62-6

Basic Information
CAS No.: 616-62-6
Name: PROPYLMALONIC ACID
Article Data: 5
Molecular Structure:
Molecular Structure of 616-62-6 (PROPYLMALONIC ACID)
Formula: C6H10O4
Molecular Weight: 146.143
Synonyms: Malonicacid, propyl- (6CI,7CI,8CI);Propanedioic acid, propyl- (9CI);1,1-Butanedicarboxylic acid;2-Propylmalonic acid;a-Carboxyvaleric acid;
Density: 1.246 g/cm3
Melting Point: 95.85°C
Boiling Point: 325.8 °C at 760 mmHg
Flash Point: 165 °C
Solubility: 700g/L(25 oC)
PSA: 74.60000
LogP: 0.57190
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Specification

This chemical is called n-Propylmalonic acid, and its systematic name is propylpropanedioic acid. With the molecular formula of C6H10O4, its molecular weight is 146.14. The CAS registry number of this chemical is 616-62-6.

Other characteristics of the n-Propylmalonic acid can be summarised as followings: (1)ACD/LogP: 0.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.49; (4)ACD/LogD (pH 7.4): -3.77; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.473; (14)Molar Refractivity: 32.93 cm3; (15)Molar Volume: 117.2 cm3; (16)Polarizability: 13.05×10-24cm3; (17)Surface Tension: 50.1 dyne/cm; (18)Density: 1.246 g/cm3; (19)Flash Point: 165 °C; (20)Enthalpy of Vaporization: 62.43 kJ/mol; (21)Boiling Point: 325.8 °C at 760 mmHg; (22)Vapour Pressure: 4.54E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: O=C(O)C(C(=O)O)CCC
2.InChI: InChI=1/C6H10O4/c1-2-3-4(5(7)8)6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)
3.InChIKey: VQDJODAWOFNASI-UHFFFAOYAD