Chemical Properties of (R)-2,6,6-Trimethyl-2-((2S,5S)-5-methyl-5-vinyltetrahydrofuran-2-yl)-2H-pyran-3(6H)-one (CAS 115403-98-0)

InChI

InChI=1S/C15H22O3/c1-6-14(4)10-8-12(17-14)15(5)11(16)7-9-13(2,3)18-15/h6-7,9,12H,1,8,10H2,2-5H3

InChI Key

YDGSUVJUYWCJCE-UHFFFAOYSA-N

Formula

C15H22O3

SMILES

C=CC1(C)CCC(C2(C)OC(C)(C)C=CC2=O)O1

Molecular Weight¹

250.33

CAS

115403-98-0

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion 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	0.4098		Relay (1.0) Calculated Property
ΔfG°	-72.50	kJ/mol	Joback Calculated Property
ΔfH°gas	-467.46	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	19.03	kJ/mol	Joback Calculated Property
ΔvapH°	76.17	kJ/mol	Relay (1.0) Calculated Property
IE	8.88	eV	Relay (1.0) Calculated Property
log10WS	-2.05		Relay (1.0) Calculated Property
logPoct/wat	2.803		Crippen Calculated Property
McVol	205.200	ml/mol	McGowan Calculated Property
Pc	2248.26	kPa	Joback Calculated Property
Inp	[1529.20; 1530.90]
Inp	1529.20		NIST
Inp	1530.90		NIST
Inp	1529.20		NIST
Tboil	534.88	K	Relay (1.0) Calculated Property
Tc	769.37	K	Relay (1.0) Calculated Property
Tfus	305.19	K	Relay (1.0) Calculated Property
Vc	0.770	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[605.71; 738.19]	J/mol×K	[686.37; 938.78]
Cp,gas	605.71	J/mol×K	686.37	Joback Calculated Property
Cp,gas	627.81	J/mol×K	728.44	Joback Calculated Property
Cp,gas	649.33	J/mol×K	770.51	Joback Calculated Property
Cp,gas	670.71	J/mol×K	812.57	Joback Calculated Property
Cp,gas	692.36	J/mol×K	854.64	Joback Calculated Property
Cp,gas	714.72	J/mol×K	896.71	Joback Calculated Property
Cp,gas	738.19	J/mol×K	938.78	Joback Calculated Property

Similar Compounds

Find more compounds similar to (R)-2,6,6-Trimethyl-2-((2S,5S)-5-methyl-5-vinyltetrahydrofuran-2-yl)-2H-pyran-3(6H)-one.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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