Chemical Properties of Sesquirosefuran (CAS 39007-93-7)

InChI

InChI=1S/C15H22O/c1-12(2)6-5-7-13(3)8-9-15-14(4)10-11-16-15/h6,8,10-11H,5,7,9H2,1-4H3/b13-8+

InChI Key

CKUQXDUZAWSPOV-MDWZMJQESA-N

Formula

C15H22O

SMILES

CC(C)=CCCC(C)=CCc1occc1C

Molecular Weight¹

218.33

CAS

39007-93-7

Other Names

• (E)-2-(3,7-dimethylocta-2,6-dien-1-yl)-3-methylfuran

• 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	0.4624		Relay (1.0) Calculated Property
ΔfG°	163.91	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-138.48	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	71.92	kJ/mol	Relay (1.0) Calculated Property
IE	8.05	eV	Relay (1.0) Calculated Property
log10WS	-4.60		Relay (1.0) Calculated Property
logPoct/wat	4.823		Crippen Calculated Property
McVol	200.020	ml/mol	McGowan Calculated Property
Pc	1905.24	kPa	Relay (1.0-beta) Calculated Property
Inp	[1549.00; 1557.10]
Inp	1557.10		NIST
Inp	1549.00		NIST
Inp	1557.10		NIST
Inp	1549.00		NIST
Tboil	548.38	K	Relay (1.0) Calculated Property
Tc	722.91	K	Relay (1.0) Calculated Property
Tfus	242.10	K	Relay (1.0) Calculated Property
Vc	0.732	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Sesquirosefuran.

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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