Chemical Properties of 3«beta»-(4-Hydroxybenzoyloxy)tropane (CAS 198898-04-3)

InChI

InChI=1S/C15H19NO3/c1-16-11-4-5-12(16)9-14(8-11)19-15(18)10-2-6-13(17)7-3-10/h2-3,6-7,11-12,14,17H,4-5,8-9H2,1H3

InChI Key

VXNQEEYJSNEORM-UHFFFAOYSA-N

Formula

C15H19NO3

SMILES

CN1C2CCC1CC(OC(=O)c1ccc(O)cc1)C2

Molecular Weight¹

261.32

CAS

198898-04-3

• 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

Property	Value	Unit	Source
ω	0.7239		Relay (1.0) Calculated Property
ΔfG°	-110.84	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-452.64	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	104.75	kJ/mol	Relay (1.0) Calculated Property
IE	7.83	eV	Relay (1.0) Calculated Property
log10WS	-1.78		Relay (1.0) Calculated Property
logPoct/wat	2.174		Crippen Calculated Property
McVol	200.020	ml/mol	McGowan Calculated Property
Pc	2388.57	kPa	Relay (1.0-beta) Calculated Property
Inp	[2282.00; 2369.00]
Inp	2282.00		NIST
Inp	2369.00		NIST
Tboil	634.74	K	Relay (1.0) Calculated Property
Tc	914.28	K	Relay (1.0) Calculated Property
Tfus	465.00	K	Relay (1.0) Calculated Property
Vc	0.714	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 3«beta»-(4-Hydroxybenzoyloxy)tropane.

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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