Chemical Properties of Verboccidentafuran

InChI

InChI=1S/C15H20O/c1-9-4-5-12-10(2)7-14-15(13(12)6-9)11(3)8-16-14/h6,8,10,12-13H,4-5,7H2,1-3H3/t10-,12?,13?/m1/s1

InChI Key

YONZCIKAMCMODD-QFWMXSHPSA-N

Formula

C15H20O

SMILES

CC1=CC2c3c(C)coc3CC(C)C2CC1

Molecular Weight¹

216.32

• 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.
• I : 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	0.4006		Relay (1.0) Calculated Property
ΔfG°	156.77	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-58.82	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	72.57	kJ/mol	Relay (1.0) Calculated Property
IE	7.87	eV	Relay (1.0) Calculated Property
log10WS	-4.38		Relay (1.0) Calculated Property
logPoct/wat	4.220		Crippen Calculated Property
McVol	182.600	ml/mol	McGowan Calculated Property
Pc	2261.62	kPa	Relay (1.0-beta) Calculated Property
Inp	[1662.00; 1665.00]
Inp	1662.00		NIST
Inp	1665.00		NIST
I	[2130.00; 2144.00]
I	2144.00		NIST
I	2130.00		NIST
Tboil	572.64	K	Relay (1.0) Calculated Property
Tc	790.63	K	Relay (1.0) Calculated Property
Tfus	306.38	K	Relay (1.0) Calculated Property
Vc	0.657	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Verboccidentafuran.

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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