Chemical Properties of Benzeneacetic acid, «alpha»-hydroxy-, 1,2,2,6-tetramethyl-4-piperidinyl ester (CAS 100-91-4)

InChI

InChI=1S/C17H25NO3/c1-12-10-14(11-17(2,3)18(12)4)21-16(20)15(19)13-8-6-5-7-9-13/h5-9,12,14-15,19H,10-11H2,1-4H3

InChI Key

QSAVEGSLJISCDF-UHFFFAOYSA-N

Formula

C17H25NO3

SMILES

CC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)N1C

Molecular Weight¹

291.39

CAS

100-91-4

Other Names

• Eucatropine
• 1,2,2,6-Tetramethyl-4-piperidyl mandelate
• Euphthalmine

• 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	0.7353		Relay (... Calculated Property
ΔfG°	-119.81	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-553.06	kJ/mol	Relay (... Calculated Property
ΔvapH°	95.31	kJ/mol	Relay (... Calculated Property
IE	7.62	eV	Relay (... Calculated Property
log10WS	-0.67		Relay (... Calculated Property
logPoct/wat	2.524		Crippen Calculated Property
McVol	239.060	ml/mol	McGowan Calculated Property
Pc	1755.17	kPa	Relay (... Calculated Property ⚠️
Inp	[2026.00; 2026.00]
Inp	2026.00		NIST
Inp	2026.00		NIST
Tboil	593.86	K	Relay (... Calculated Property
Tc	866.24	K	Relay (... Calculated Property
Tfus	369.02	K	Relay (... Calculated Property
Vc	0.848	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to Benzeneacetic acid, «alpha»-hydroxy-, 1,2,2,6-tetramethyl-4-piperidinyl ester.

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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