Chemical Properties of 3-Isobutyryloxy-6-hydroxytropane

InChI

InChI=1S/C12H21NO3/c1-7(2)12(15)16-9-4-8-5-11(14)10(6-9)13(8)3/h7-11,14H,4-6H2,1-3H3/t8-,9?,10+,11?/m0/s1

InChI Key

CURGAJAGSGATLQ-QPBDYMMBSA-N

Formula

C12H21NO3

SMILES

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

Molecular Weight¹

227.30

• 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	0.6234		Relay (... Calculated Property
ΔfG°	-224.25	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-632.48	kJ/mol	Relay (... Calculated Property
ΔvapH°	93.83	kJ/mol	Relay (... Calculated Property
IE	8.35	eV	Relay (... Calculated Property
log10WS	-0.70		Relay (... Calculated Property
logPoct/wat	0.782		Crippen Calculated Property
McVol	181.510	ml/mol	McGowan Calculated Property
Pc	2073.63	kPa	Relay (... Calculated Property ⚠️
Inp	[1570.00; 1570.00]
Inp	1570.00		NIST
Inp	1570.00		NIST
Tboil	557.60	K	Relay (... Calculated Property
Tc	796.69	K	Relay (... Calculated Property
Tfus	433.93	K	Relay (... Calculated Property
Vc	0.679	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to 3-Isobutyryloxy-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

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.