Chemical Properties of Senkyunolide J (CAS 94530-86-6)

InChI

InChI=1S/C12H18O4/c1-2-3-4-9-7-5-6-8(13)11(14)10(7)12(15)16-9/h8-9,11,13-14H,2-6H2,1H3

InChI Key

AXRIHSJZHOTGAE-UHFFFAOYSA-N

Formula

C12H18O4

SMILES

CCCCC1OC(=O)C2=C1CCC(O)C2O

Molecular Weight¹

226.27

CAS

94530-86-6

• 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.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	35.07	kJ/mol	Joback Calculated Property
logPoct/wat	0.914		Crippen Calculated Property
McVol	173.100	ml/mol	McGowan Calculated Property
Inp	[1973.90; 1973.90]
Inp	1973.90		NIST
Inp	1973.90		NIST

Cheméo can also estimate Normal Boiling Point Temperature, 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	[250.50; 614.40]	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			-3.53170e+01
Coefficient B			1.24772e+00
Coefficient C			-7.87000e-04
Coefficient D			1.89000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	250.50	J/mol×K	273.00	Calculated Property
Cp,gas	315.97	J/mol×K	353.78	Calculated Property
Cp,gas	373.78	J/mol×K	434.56	Calculated Property
Cp,gas	424.54	J/mol×K	515.33	Calculated Property
Cp,gas	468.84	J/mol×K	596.11	Calculated Property
Cp,gas	507.28	J/mol×K	676.89	Calculated Property
Cp,gas	540.46	J/mol×K	757.67	Calculated Property
Cp,gas	568.97	J/mol×K	838.44	Calculated Property
Cp,gas	593.42	J/mol×K	919.22	Calculated Property
Cp,gas	614.40	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0021283; 0.0001231]	Pa×s	[442.89; 646.69]	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			-1.51953e+01
Coefficient B			4.00498e+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.			442.89
Temperature range, max.			646.69
η	0.0021283	Pa×s	442.89	Calculated Property
η	0.0013709	Pa×s	465.53	Calculated Property
η	0.0009198	Pa×s	488.18	Calculated Property
η	0.0006394	Pa×s	510.82	Calculated Property
η	0.0004584	Pa×s	533.47	Calculated Property
η	0.0003376	Pa×s	556.11	Calculated Property
η	0.0002547	Pa×s	578.76	Calculated Property
η	0.0001963	Pa×s	601.40	Calculated Property
η	0.0001542	Pa×s	624.05	Calculated Property
η	0.0001231	Pa×s	646.69	Calculated Property

Similar Compounds

Find more compounds similar to Senkyunolide J.

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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