Chemical Properties of (3R,3aR,6R,7[a]S)-Perhydro-3,6-dimethyl-benzo-[b]-furan-2-one

InChI

InChI=1S/C10H16O2/c1-6-3-4-8-7(2)10(11)12-9(8)5-6/h6-9H,3-5H2,1-2H3/t6-,7-,8+,9+/m1/s1

InChI Key

FGDINYRLQOKVQS-RBXMUDONSA-N

Formula

C10H16O2

SMILES

C[C@@H]1CC[C@@H]2[C@H](C1)OC(=O)[C@@H]2C

Molecular Weight¹

168.24

• 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 : Polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	22.34	kJ/mol	Joback Calculated Property
logPoct/wat	1.984		Crippen Calculated Property
McVol	137.480	ml/mol	McGowan Calculated Property
I	[2186.00; 2186.00]
I	2186.00		NIST
I	2186.00		NIST
Tfus	327.11	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, 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	[186.71; 517.92]	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			-7.45200e+01
Coefficient B			1.13824e+00
Coefficient C			-7.08800e-04
Coefficient D			1.63000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	186.71	J/mol×K	273.00	Calculated Property
Cp,gas	246.67	J/mol×K	353.78	Calculated Property
Cp,gas	299.64	J/mol×K	434.56	Calculated Property
Cp,gas	346.13	J/mol×K	515.33	Calculated Property
Cp,gas	386.65	J/mol×K	596.11	Calculated Property
Cp,gas	421.74	J/mol×K	676.89	Calculated Property
Cp,gas	451.89	J/mol×K	757.67	Calculated Property
Cp,gas	477.63	J/mol×K	838.44	Calculated Property
Cp,gas	499.47	J/mol×K	919.22	Calculated Property
Cp,gas	517.92	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0012946; 0.0007475]	Pa×s	[268.67; 488.32]	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			-7.87063e+00
Coefficient B			3.28070e+02
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.			268.67
Temperature range, max.			488.32
η	0.0012946	Pa×s	268.67	Calculated Property
η	0.0011694	Pa×s	293.08	Calculated Property
η	0.0010730	Pa×s	317.48	Calculated Property
η	0.0009967	Pa×s	341.89	Calculated Property
η	0.0009350	Pa×s	366.29	Calculated Property
η	0.0008841	Pa×s	390.70	Calculated Property
η	0.0008415	Pa×s	415.10	Calculated Property
η	0.0008054	Pa×s	439.51	Calculated Property
η	0.0007744	Pa×s	463.92	Calculated Property
η	0.0007475	Pa×s	488.32	Calculated Property

Similar Compounds

Find more compounds similar to (3R,3aR,6R,7[a]S)-Perhydro-3,6-dimethyl-benzo-[b]-furan-2-one.

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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