Chemical Properties of Bioresmethrin, isomer 2

InChI

InChI=1S/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3

InChI Key

VEMKTZHHVJILDY-UHFFFAOYSA-N

Formula

C22H26O3

SMILES

CC(C)=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C

Molecular Weight¹

338.44

• 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	0.6753		Relay (1.0) Calculated Property
ΔfG°	9.91	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-337.74	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	103.05	kJ/mol	Relay (1.0) Calculated Property
IE	8.17	eV	Relay (1.0) Calculated Property
log10WS	-5.09		Relay (1.0) Calculated Property
logPoct/wat	5.152		Crippen Calculated Property
McVol	275.770	ml/mol	McGowan Calculated Property
Pc	1276.28	kPa	Relay (1.0-beta) Calculated Property
Inp	[2413.00; 2413.00]
Inp	2413.00		NIST
Inp	2413.00		NIST
Tboil	643.18	K	Relay (1.0) Calculated Property
Tc	905.32	K	Relay (1.0) Calculated Property
Tfus	338.46	K	Relay (1.0) Calculated Property
Vc	0.991	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Bioresmethrin, isomer 2.

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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