Cas no 4721-45-3 ( )
structure
Product Name:
Chemical and Physical Properties
Names and Identifiers
-
- propane-1,1,3,3-tetracarboxylic acid
- 1,1,3,3-Propanetetracarboxylic acid
- AC1L5K6D
- AC1Q5ROA
- AR-1L2113
- CTK1D6870
- NSC25938
- Propan-1,1,3,3-tetracarbonsaeure
- Propane-tetracarboxylic acid
- DTXSID70282452
- NSC-25938
- SCHEMBL786927
- 4721-45-3
- propane-1,1,3,3-tetracarboxylic
-
-
- Inchi： 1S/C7H8O8/c8-4(9)2(5(10)11)1-3(6(12)13)7(14)15/h2-3H,1H2,(H,8,9)(H,10,11)(H,12,13)(H,14,15)
- InChI Key： NJEVMKZODGWUQT-UHFFFAOYSA-N
- SMILES： OC(C(C(=O)O)CC(C(=O)O)C(=O)O)=O
Computed Properties
- Exact Mass: 220.02184
- Monoisotopic Mass: 220.022
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 4
- Hydrogen Bond Acceptor Count: 8
- Heavy Atom Count: 15
- Rotatable Bond Count: 6
- Complexity: 248
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: -0.8
- Topological Polar Surface Area: 149?2
Experimental Properties
- Density: 1.784
- Boiling Point: 422.4°C at 760 mmHg
- Flash Point: 223.4°C
- Refractive Index: 1.573
- PSA: 149.2
- LogP: -1.05270
Related Literature
-
Benjamin Gabriel Poulson,Kacper Szczepski,Joanna Izabela Lachowicz,Lukasz Jaremko,Abdul-Hamid Emwas,Mariusz Jaremko RSC Adv., 2020,10, 215-227
-
Karl Crowley,Eimer O'Malley,Aoife Morrin,Malcolm R. Smyth,Anthony J. Killard Analyst, 2008,133, 391-399
-
Jingquan Liu,Huiyun Liu,Zhongfan Jia,Volga Bulmus,Thomas P. Davis Chem. Commun., 2008, 6582-6584
-
Felix Witte,Philipp Rietsch,Nithiya Nirmalananthan-Budau,Florian Weigert,Jan P. G?tze,Ute Resch-Genger,Siegfried Eigler,Beate Paulus Phys. Chem. Chem. Phys., 2021,23, 17521-17529
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