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Predicted properties of the compound entered.

ID AABIHIQZAWJEDT-TXEJJXNPSA-N
Formula C12H14O3
IUPAC Name 4-methyl-1-phenyl-2,6,7-trioxabicyclo[2.2.2]octane
SMILES
Standard InChI
Standard InChIKey
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Other Names and Identifiers
Standard InChI (User Input) InChI=1S/C12H14O3/c1-11-7-13-12(14-8-11,15-9-11)10-5-3-2-4-6-10/h2-6H,7-9H2,1H3/t11-,12+
Standard InChIKey (User Input) InChIKey=AABIHIQZAWJEDT-TXEJJXNPSA-N
Non-Standard InChI
Non-Standard InChIKey
Other Names and Identifiers 1-methyl-4-phenyl-3,5,8-trioxabicyclo[2.2.2]octane | 70637-00-2 | 2,6,7-Trioxabicyclo(2.2.2)octane, 4-methyl-1-phenyl- | BRN 4439813 | Orthobenzoic acid, cyclic ester with 2-(hydroxymethyl)-2-methyl-1,3-propanediol
This prediction is based on QSPR only and is the first basic approximate estimation.
For more property data (~2,100 data sets per compound) with higher accuracy , try our new database.
Mol-Instincts Database
 
Property Value Unit Accuracy
Absolute Entropy of Ideal Gas at 298.15K and 1bar - - -
Acentric Factor - - -
Critical Compressibility Factor - - -
Critical Pressure - - -
Critical Temperature - - -
Critical Volume - - -
Enthalpy of Formation for Ideal Gas at 298.15K - - -
Liquid Molar Volume at 298.15K - - -
Molecular Weight - - -
Net Standard State Enthalpy of Combustion at 298.15K - - -
Normal Boiling Point - - -
Melting Point - - -
Refractive Index - - -
Solubility Parameter at 298.15K - - -
Standard State Absolute Entropy at 298.15K and 1bar - - -
Standard State Enthalpy of Formation at 298.15K and 1bar - - -
Magnetic Susceptibility - - -
Polarizability - - -
Flash Point - - -
Parachor - - -
Lower Flammability Limit Temperature - - -
Lower Flammability Limit Volume Percent - - -
Upper Flammability Limit Temperature - - -
Upper Flammability Limit Volume Percent - - -
Liquid Density at Normal Boiling Point - - -
Heat of Vaporization at 298.15K - - -
Heat of Vaporization at Normal Boiling Point - - -
Water Solubility - - -
For professional applications, try our new chemical database based on quantum mechanics - more property data (~2,100 data sets per compound) with higher accuracy.

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Additional Information Link
1H NMR prediction -
13C NMR prediction -
COSY -
HSQC/HMBC prediction -
All prediction -