Chemical Properties of Anhalinine (CAS 642-30-8)

InChI

InChI=1S/C12H17NO3/c1-14-10-6-8-4-5-13-7-9(8)11(15-2)12(10)16-3/h6,13H,4-5,7H2,1-3H3

InChI Key

GOBKARNYNSWQFZ-UHFFFAOYSA-N

Formula

C12H17NO3

SMILES

COc1cc2c(c(OC)c1OC)CNCC2

Molecular Weight¹

223.27

CAS

642-30-8

Other Names

• 1,2,3,4-Tetrahydroquinoline, 6,7,8-trimethoxy-

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[245.72; 569.31]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			4.73900e+01
Coefficient B			7.91760e-01
Coefficient C			-2.27640e-04
Coefficient D			-4.22000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	245.72	J/mol×K	273.00	Calculated Property
Cp,gas	297.14	J/mol×K	353.78	Calculated Property
Cp,gas	345.00	J/mol×K	434.56	Calculated Property
Cp,gas	389.18	J/mol×K	515.33	Calculated Property
Cp,gas	429.54	J/mol×K	596.11	Calculated Property
Cp,gas	465.94	J/mol×K	676.89	Calculated Property
Cp,gas	498.25	J/mol×K	757.67	Calculated Property
Cp,gas	526.33	J/mol×K	838.44	Calculated Property
Cp,gas	550.07	J/mol×K	919.22	Calculated Property
Cp,gas	569.31	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Anhalinine.

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
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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