Chemical Properties of methyl (E)-trans-«alpha»-2,3-epoxybergamota-2,10-dien-12-oate

InChI

InChI=1S/C16H24O3/c1-10(14(17)18-4)6-5-7-15(2)11-8-12(15)16(3)13(9-11)19-16/h6,11-13H,5,7-9H2,1-4H3/b10-6+/t11-,12-,13?,15-,16?/m0/s1

InChI Key

YNLCLDZXTPYXSM-JEXNTIKSSA-N

Formula

C16H24O3

SMILES

COC(=O)C(C)=CCCC1(C)C2CC3OC3(C)C1C2

Molecular Weight¹

264.36

• 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).
• 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
ΔfG°	3.42	kJ/mol	Joback Calculated Property
ΔfH°gas	-428.58	kJ/mol	Joback Calculated Property
ΔfusH°	32.91	kJ/mol	Joback Calculated Property
ΔvapH°	61.56	kJ/mol	Joback Calculated Property
log10WS	-3.51		Crippen Calculated Property
logPoct/wat	3.090		Crippen Calculated Property
McVol	212.730	ml/mol	McGowan Calculated Property
Pc	1938.95	kPa	Joback Calculated Property
Inp	[1960.00; 1960.00]
Inp	1960.00		NIST
Inp	1960.00		NIST
Tboil	679.85	K	Joback Calculated Property
Tc	892.19	K	Joback Calculated Property
Tfus	446.43	K	Joback Calculated Property
Vc	0.831	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[640.52; 746.37]	J/mol×K	[679.85; 892.19]
Cp,gas	640.52	J/mol×K	679.85	Joback Calculated Property
Cp,gas	658.85	J/mol×K	715.24	Joback Calculated Property
Cp,gas	676.54	J/mol×K	750.63	Joback Calculated Property
Cp,gas	693.87	J/mol×K	786.02	Joback Calculated Property
Cp,gas	711.10	J/mol×K	821.41	Joback Calculated Property
Cp,gas	728.51	J/mol×K	856.80	Joback Calculated Property
Cp,gas	746.37	J/mol×K	892.19	Joback Calculated Property

Similar Compounds

Find more compounds similar to methyl (E)-trans-«alpha»-2,3-epoxybergamota-2,10-dien-12-oate.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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