Chemical Properties of Norapoatropine (CAS 78886-97-2)

InChI

InChI=1S/C16H19NO2/c1-11(12-5-3-2-4-6-12)16(18)19-15-9-13-7-8-14(10-15)17-13/h2-6,13-15,17H,1,7-10H2

InChI Key

RDIVNYCOUBHXRH-UHFFFAOYSA-N

Formula

C16H19NO2

SMILES

C=C(C(=O)OC1CC2CCC(C1)N2)c1ccccc1

Molecular Weight¹

257.33

CAS

78886-97-2

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	35.75	kJ/mol	Joback Calculated Property
log10WS	-2.61		Relay (1.0) Calculated Property
logPoct/wat	2.526		Crippen Calculated Property
McVol	203.940	ml/mol	McGowan Calculated Property
Inp	[2160.80; 2160.80]
Inp	2160.80		NIST
Inp	2160.80		NIST
Tfus	411.57	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, 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 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	[257.03; 706.50]	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			-1.10700e+02
Coefficient B			1.61270e+00
Coefficient C			-1.04000e-03
Coefficient D			2.44500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	257.03	J/mol×K	273.00	Calculated Property
Cp,gas	340.50	J/mol×K	353.78	Calculated Property
Cp,gas	413.78	J/mol×K	434.56	Calculated Property
Cp,gas	477.65	J/mol×K	515.33	Calculated Property
Cp,gas	532.88	J/mol×K	596.11	Calculated Property
Cp,gas	580.24	J/mol×K	676.89	Calculated Property
Cp,gas	620.51	J/mol×K	757.67	Calculated Property
Cp,gas	654.46	J/mol×K	838.44	Calculated Property
Cp,gas	682.87	J/mol×K	919.22	Calculated Property
Cp,gas	706.50	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Norapoatropine.

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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