Chemical Properties of Copalol, TMS

InChI

InChI=1S/C23H42OSi/c1-18(14-17-24-25(6,7)8)10-12-20-19(2)11-13-21-22(3,4)15-9-16-23(20,21)5/h14,20-21H,2,9-13,15-17H2,1,3-8H3/b18-14+/t20-,21-,23+/m1/s1

InChI Key

DQWJLUBHVBNACB-MEECRAKQSA-N

Formula

C23H42OSi

SMILES

C=C1CCC2C(C)(C)CCCC2(C)C1CCC(C)=CCO[Si](C)(C)C

Molecular Weight¹

362.66

• 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.
• 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	0.5169		Relay (1.0) Calculated Property
ΔfG°	164.08	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-516.73	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	88.20	kJ/mol	Relay (1.0) Calculated Property
IE	8.58	eV	Relay (1.0) Calculated Property
log10WS	-6.25		Relay (1.0) Calculated Property
logPoct/wat	7.363		Crippen Calculated Property
Pc	793.08	kPa	Relay (1.0-beta) Calculated Property
Inp	[2302.00; 2302.00]
Inp	2302.00		NIST
Inp	2302.00		NIST
Tboil	635.76	K	Relay (1.0) Calculated Property
Tc	831.61	K	Relay (1.0) Calculated Property
Tfus	288.45	K	Relay (1.0) Calculated Property
Vc	1.172	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Copalol, TMS.

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
• NIST Webbook

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