Chemical Properties of 3-Isovaleryloxy-6-hydroxytropane

InChI

InChI=1S/C13H23NO3/c1-8(2)4-13(16)17-10-5-9-6-12(15)11(7-10)14(9)3/h8-12,15H,4-7H2,1-3H3/t9-,10?,11+,12?/m0/s1

InChI Key

APLLVFVOTXZBFO-UZEXVOJHSA-N

Formula

C13H23NO3

SMILES

CC(C)CC(=O)OC1CC2CC(O)C(C1)N2C

Molecular Weight¹

241.33

• 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	0.6697		Relay (... Calculated Property
ΔfG°	-222.85	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-670.97	kJ/mol	Relay (... Calculated Property
ΔvapH°	95.01	kJ/mol	Relay (... Calculated Property
IE	8.25	eV	Relay (... Calculated Property
log10WS	-1.25		Relay (... Calculated Property
logPoct/wat	1.172		Crippen Calculated Property
McVol	195.600	ml/mol	McGowan Calculated Property
Pc	1914.34	kPa	Relay (... Calculated Property ⚠️
Inp	[1665.00; 1665.00]
Inp	1665.00		NIST
Inp	1665.00		NIST
Tboil	557.71	K	Relay (... Calculated Property
Tc	809.26	K	Relay (... Calculated Property
Tfus	421.21	K	Relay (... Calculated Property
Vc	0.726	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to 3-Isovaleryloxy-6-hydroxytropane.

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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