Chemical Properties of 2«beta»-acetoxy-6«beta»-methoxyformyl-trans-decalin

InChI

InChI=1S/C14H22O4/c1-9(15)18-13-6-5-10-7-12(14(16)17-2)4-3-11(10)8-13/h10-13H,3-8H2,1-2H3/t10?,11?,12-,13-/m1/s1

InChI Key

NCMSMIKABKRKAE-FIYWTHMPSA-N

Formula

C14H22O4

SMILES

COC(=O)C1CCC2CC(OC(C)=O)CCC2C1

Molecular Weight¹

254.32

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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).
• I_np : Non-polar retention indices.
• I : 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
ΔfH°gas	-833.74	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	30.77	kJ/mol	Joback Calculated Property
ΔvapH°	93.37	kJ/mol	Relay (1.0) Calculated Property
log10WS	-3.18		Relay (1.0) Calculated Property
logPoct/wat	2.308		Crippen Calculated Property
McVol	201.280	ml/mol	McGowan Calculated Property
Inp	[1804.00; 1804.00]
Inp	1804.00		NIST
Inp	1804.00		NIST
I	[2597.00; 2597.00]
I	2597.00		NIST
I	2597.00		NIST
Tboil	579.25	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, 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	[273.23; 737.73]	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			-6.81100e+01
Coefficient B			1.43464e+00
Coefficient C			-6.92600e-04
Coefficient D			6.38000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	273.23	J/mol×K	273.00	Calculated Property
Cp,gas	355.57	J/mol×K	353.78	Calculated Property
Cp,gas	429.77	J/mol×K	434.56	Calculated Property
Cp,gas	496.01	J/mol×K	515.33	Calculated Property
Cp,gas	554.50	J/mol×K	596.11	Calculated Property
Cp,gas	605.43	J/mol×K	676.89	Calculated Property
Cp,gas	649.03	J/mol×K	757.67	Calculated Property
Cp,gas	685.47	J/mol×K	838.44	Calculated Property
Cp,gas	714.97	J/mol×K	919.22	Calculated Property
Cp,gas	737.73	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0030357; 0.0003444]	Pa×s	[345.52; 609.95]	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			-1.08174e+01
Coefficient B			1.73454e+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.			345.52
Temperature range, max.			609.95
η	0.0030357	Pa×s	345.52	Calculated Property
η	0.0020483	Pa×s	374.90	Calculated Property
η	0.0014634	Pa×s	404.28	Calculated Property
η	0.0010943	Pa×s	433.66	Calculated Property
η	0.0008490	Pa×s	463.05	Calculated Property
η	0.0006790	Pa×s	492.43	Calculated Property
η	0.0005568	Pa×s	521.81	Calculated Property
η	0.0004664	Pa×s	551.19	Calculated Property
η	0.0003977	Pa×s	580.57	Calculated Property
η	0.0003444	Pa×s	609.95	Calculated Property

Similar Compounds

Find more compounds similar to 2«beta»-acetoxy-6«beta»-methoxyformyl-trans-decalin.

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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