Chemical Properties of Furopelargone B

InChI

InChI=1S/C15H22O2/c1-9(2)12-7-8-17-15(12)14-10(3)5-6-13(14)11(4)16/h7-10,13-14H,5-6H2,1-4H3

InChI Key

DVIZGXBTTFXQQC-UHFFFAOYSA-N

Formula

C15H22O2

SMILES

CC(=O)C1CCC(C)C1c1occc1C(C)C

Molecular Weight¹

234.33

• 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.
• 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	0.4984		Relay (1.0) Calculated Property
ΔfG°	-16.12	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-350.70	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	78.25	kJ/mol	Relay (1.0) Calculated Property
IE	8.10	eV	Relay (1.0) Calculated Property
log10WS	-3.63		Relay (1.0) Calculated Property
logPoct/wat	4.122		Crippen Calculated Property
McVol	199.330	ml/mol	McGowan Calculated Property
Pc	2034.34	kPa	Relay (1.0-beta) Calculated Property
Inp	[1566.00; 1571.00]
Inp	1571.00		NIST
Inp	1567.00		NIST
Inp	1566.00		NIST
Inp	1566.00		NIST
I	[2065.00; 2121.00]
I	2121.00		NIST
I	2065.00		NIST
I	2109.00		NIST
I	2109.00		NIST
I	2109.00		NIST
Tboil	560.63	K	Relay (1.0) Calculated Property
Tc	787.33	K	Relay (1.0) Calculated Property
Tfus	319.23	K	Relay (1.0) Calculated Property
Vc	0.714	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Furopelargone B.

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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