Chemical Properties of 6-Methoxythymol isobutyrate

InChI

InChI=1S/C15H22O3/c1-6-7-13(16)18-15-12(10(2)3)9-8-11(4)14(15)17-5/h8-10H,6-7H2,1-5H3

InChI Key

OVEFHMXINPFAGU-UHFFFAOYSA-N

Formula

C15H22O3

SMILES

CCCC(=O)Oc1c(C(C)C)ccc(C)c1OC

Molecular Weight¹

250.33

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	29.51	kJ/mol	Joback Calculated Property
logPoct/wat	3.833		Crippen Calculated Property
McVol	211.760	ml/mol	McGowan Calculated Property
Inp	[1671.00; 1671.00]
Inp	1671.00		NIST
Inp	1671.00		NIST
Tboil	557.45	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[305.51; 692.69]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			4.74720e+01
Coefficient B			1.05940e+00
Coefficient C			-4.19880e-04
Coefficient D			5.70000e-09
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	305.51	J/mol×K	273.00	Calculated Property
Cp,gas	369.96	J/mol×K	353.78	Calculated Property
Cp,gas	429.02	J/mol×K	434.56	Calculated Property
Cp,gas	482.69	J/mol×K	515.33	Calculated Property
Cp,gas	531.00	J/mol×K	596.11	Calculated Property
Cp,gas	573.96	J/mol×K	676.89	Calculated Property
Cp,gas	611.59	J/mol×K	757.67	Calculated Property
Cp,gas	643.91	J/mol×K	838.44	Calculated Property
Cp,gas	670.94	J/mol×K	919.22	Calculated Property
Cp,gas	692.69	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0010990; 0.0001189]	Pa×s	[372.35; 605.21]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.25932e+01
Coefficient B			2.15211e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			372.35
Temperature range, max.			605.21
η	0.0010990	Pa×s	372.35	Calculated Property
η	0.0007549	Pa×s	398.22	Calculated Property
η	0.0005429	Pa×s	424.10	Calculated Property
η	0.0004055	Pa×s	449.97	Calculated Property
η	0.0003126	Pa×s	475.84	Calculated Property
η	0.0002476	Pa×s	501.72	Calculated Property
η	0.0002006	Pa×s	527.59	Calculated Property
η	0.0001658	Pa×s	553.46	Calculated Property
η	0.0001394	Pa×s	579.34	Calculated Property
η	0.0001189	Pa×s	605.21	Calculated Property

Similar Compounds

Find more compounds similar to 6-Methoxythymol isobutyrate.

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
• Joback Method
• McGowan Method
• NIST Webbook

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