Chemical Properties of Phenylacetylscopine

InChI

InChI=1S/C16H19NO3/c1-17-12-8-11(9-13(17)16-15(12)20-16)19-14(18)7-10-5-3-2-4-6-10/h2-6,11-13,15-16H,7-9H2,1H3/t11-,12?,13?,15-,16+

InChI Key

CXCYCFDGKJSNIJ-OWRMTOLYSA-N

Formula

C16H19NO3

SMILES

CN1C2CC(OC(=O)Cc3ccccc3)CC1C1OC12

Molecular Weight¹

273.33

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Similar Compounds

Find more compounds similar to Phenylacetylscopine.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) ⚠️ Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• McGowan Method
• NIST Webbook

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