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Predicted properties of the compound entered.

ID AAGVTGWFKDWEBJ-FPOVZHCZSA-N
Formula C21H21Br
IUPAC Name (1S,2S)-1-bromo-2-(2-phenylpenta-1,4-dien-1-yl)-1,2,3,4-tetrahydronaphthalene
SMILES
Standard InChI
Standard InChIKey
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Other Names and Identifiers
Standard InChI (User Input) InChI=1S/C21H21Br/c1-2-8-18(16-9-4-3-5-10-16)15-19-14-13-17-11-6-7-12-20(17)21(19)22/h2-7,9-12,15,19,21H,1,8,13-14H2/t19-,21-/m0/s1
Standard InChIKey (User Input) InChIKey=AAGVTGWFKDWEBJ-FPOVZHCZSA-N
Non-Standard InChI
Non-Standard InChIKey
Other Names and Identifiers
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.
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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 - - -
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1H NMR prediction -
13C NMR prediction -
COSY -
HSQC/HMBC prediction -
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