Chemical Properties of Lup-20(29)-en-3-ol, acetate, (3«beta»)- (CAS 1617-68-1)

InChI

InChI=1S/C32H52O2/c1-20(2)22-12-15-29(6)18-19-31(8)23(27(22)29)10-11-25-30(7)16-14-26(34-21(3)33)28(4,5)24(30)13-17-32(25,31)9/h22-27H,1,10-19H2,2-9H3/t22?,23?,24?,25?,26-,27?,29?,30?,31?,32?/m0/s1

InChI Key

ODSSDTBFHAYYMD-XKBDXGRBSA-N

Formula

C32H52O2

SMILES

C=C(C)C1CCC2(C)CCC3(C)C(CCC4C5(C)CCC(OC(C)=O)C(C)(C)C5CCC43C)C12

Molecular Weight¹

468.75

CAS

1617-68-1

Other Names

• Lup-20(29)-en-3«beta»-ol, acetate
• Lupenyl acetate
• Lupeol acetate
• Lupeyl acetate
• 3-O-Acetyllupeol
• 20(29)-Lupenol acetate
• Lupeol (20[29]-lupenol) acetate

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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°	33.43	kJ/mol	Joback Calculated Property
logPoct/wat	8.596		Crippen Calculated Property
McVol	410.580	ml/mol	McGowan Calculated Property
Inp	[3372.00; 3525.00]
Inp	3372.00		NIST
Inp	3525.00		NIST
Inp	3380.00		NIST
Inp	3380.00		NIST
Inp	3372.00		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	[538.39; 1635.53]	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			-4.99730e+02
Coefficient B			4.96646e+00
Coefficient C			-4.80080e-03
Coefficient D			1.96960e-06
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	538.39	J/mol×K	273.00	Calculated Property
Cp,gas	743.64	J/mol×K	353.78	Calculated Property
Cp,gas	913.52	J/mol×K	434.56	Calculated Property
Cp,gas	1054.26	J/mol×K	515.33	Calculated Property
Cp,gas	1172.09	J/mol×K	596.11	Calculated Property
Cp,gas	1273.23	J/mol×K	676.89	Calculated Property
Cp,gas	1363.92	J/mol×K	757.67	Calculated Property
Cp,gas	1450.38	J/mol×K	838.44	Calculated Property
Cp,gas	1538.84	J/mol×K	919.22	Calculated Property
Cp,gas	1635.53	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Lup-20(29)-en-3-ol, acetate, (3«beta»)-.

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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