Chemical Properties of 1-(4-hydroxy-3-methoxyphenyl)tetradec-1-ene-3,5-dione (CAS 136826-50-1)

InChI

InChI=1S/C21H30O4/c1-3-4-5-6-7-8-9-10-18(22)16-19(23)13-11-17-12-14-20(24)21(15-17)25-2/h11-15,24H,3-10,16H2,1-2H3/b13-11+

InChI Key

QJDGTTCAEQPSJA-ACCUITESSA-N

Formula

C21H30O4

SMILES

CCCCCCCCCC(=O)CC(=O)C=Cc1ccc(O)c(OC)c1

Molecular Weight¹

346.46

CAS

136826-50-1

• 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).
• 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).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	54.17	kJ/mol	Joback Calculated Property
ΔvapH°	112.43	kJ/mol	Relay (1.0) Calculated Property
log10WS	-5.12		Relay (1.0) Calculated Property
logPoct/wat	5.083		Crippen Calculated Property
McVol	293.570	ml/mol	McGowan Calculated Property
Inp	[3028.10; 3028.10]
Inp	3028.10		NIST
Inp	3028.10		NIST
Tboil	651.65	K	Relay (1.0) Calculated Property
Tfus	382.76	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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	[416.40; 969.55]	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			-1.86910e+01
Coefficient B			1.91584e+00
Coefficient C			-1.27452e-03
Coefficient D			3.46920e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	416.40	J/mol×K	273.00	Calculated Property
Cp,gas	514.93	J/mol×K	353.78	Calculated Property
Cp,gas	601.64	J/mol×K	434.56	Calculated Property
Cp,gas	677.61	J/mol×K	515.33	Calculated Property
Cp,gas	743.95	J/mol×K	596.11	Calculated Property
Cp,gas	801.75	J/mol×K	676.89	Calculated Property
Cp,gas	852.12	J/mol×K	757.67	Calculated Property
Cp,gas	896.14	J/mol×K	838.44	Calculated Property
Cp,gas	934.92	J/mol×K	919.22	Calculated Property
Cp,gas	969.55	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0000559; 0.0000055]	Pa×s	[594.10; 799.54]	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			-1.88372e+01
Coefficient B			5.37345e+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.			594.10
Temperature range, max.			799.54
η	0.0000559	Pa×s	594.10	Calculated Property
η	0.0000400	Pa×s	616.93	Calculated Property
η	0.0000293	Pa×s	639.75	Calculated Property
η	0.0000219	Pa×s	662.58	Calculated Property
η	0.0000167	Pa×s	685.40	Calculated Property
η	0.0000130	Pa×s	708.23	Calculated Property
η	0.0000103	Pa×s	731.06	Calculated Property
η	0.0000082	Pa×s	753.88	Calculated Property
η	0.0000067	Pa×s	776.71	Calculated Property
η	0.0000055	Pa×s	799.54	Calculated Property

Similar Compounds

Find more compounds similar to 1-(4-hydroxy-3-methoxyphenyl)tetradec-1-ene-3,5-dione.

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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