Chemical Properties of 3«alpha»-Methylitaconyloxytropane

InChI

InChI=1S/C14H21NO4/c1-9(6-13(16)18-3)14(17)19-12-7-10-4-5-11(8-12)15(10)2/h10-12H,1,4-8H2,2-3H3/t10-,11+,12+

InChI Key

ITUZICAGZROVSJ-GDNZZTSVSA-N

Formula

C14H21NO4

SMILES

C=C(CC(=O)OC)C(=O)OC1CC2CCC(C1)N2C

Molecular Weight¹

267.32

• 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	0.6332		Relay (1.0) Calculated Property
ΔfG°	-214.80	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-680.70	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	89.09	kJ/mol	Relay (1.0) Calculated Property
IE	8.06	eV	Relay (1.0) Calculated Property
log10WS	-1.11		Relay (1.0) Calculated Property
logPoct/wat	1.274		Crippen Calculated Property
McVol	206.960	ml/mol	McGowan Calculated Property
Pc	1879.37	kPa	Relay (1.0-beta) Calculated Property
Inp	[1891.00; 1893.00]
Inp	1891.00		NIST
Inp	1893.00		NIST
Inp	1893.00		NIST
Tboil	585.28	K	Relay (1.0) Calculated Property
Tc	823.47	K	Relay (1.0) Calculated Property
Tfus	384.86	K	Relay (1.0) Calculated Property
Vc	0.750	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 3«alpha»-Methylitaconyloxytropane.

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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