Chemical Properties of Kaur-16-en-18-oic acid, methyl ester, (4«beta»)- (CAS 5524-25-4)

InChI

InChI=1S/C21H32O2/c1-14-12-21-11-8-16-19(2,17(21)7-6-15(14)13-21)9-5-10-20(16,3)18(22)23-4/h15-17H,1,5-13H2,2-4H3

InChI Key

DWTRNJFPDXIFSY-UHFFFAOYSA-N

Formula

C21H32O2

SMILES

C=C1CC23CCC4C(C)(C(=O)OC)CCCC4(C)C2CCC1C3

Molecular Weight¹

316.48

CAS

5524-25-4

Other Names

• Kaur-16-en-19-oic acid, methyl ester
• Argyrophilic acid methyl ester
• Methyl kaur-16-en-18-oate, ((4«beta»)-
• ent-Kaurenoic acid methyl ester

• 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°	20.74	kJ/mol	Joback Calculated Property
logPoct/wat	5.129		Crippen Calculated Property
McVol	266.450	ml/mol	McGowan Calculated Property
Inp	[2242.00; 2313.70]
Inp	2313.70		NIST
Inp	2285.00		NIST
Inp	2286.00		NIST
Inp	2242.00		NIST
Inp	2242.00		NIST
Inp	2270.00		NIST
Inp	2292.00		NIST
Inp	2291.00		NIST
Inp	2313.70		NIST
Inp	2270.00		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	[343.22; 1040.31]	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			-3.28050e+02
Coefficient B			3.21446e+00
Coefficient C			-3.11380e-03
Coefficient D			1.26770e-06
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	343.22	J/mol×K	273.00	Calculated Property
Cp,gas	475.57	J/mol×K	353.78	Calculated Property
Cp,gas	584.83	J/mol×K	434.56	Calculated Property
Cp,gas	675.03	J/mol×K	515.33	Calculated Property
Cp,gas	750.17	J/mol×K	596.11	Calculated Property
Cp,gas	814.27	J/mol×K	676.89	Calculated Property
Cp,gas	871.32	J/mol×K	757.67	Calculated Property
Cp,gas	925.33	J/mol×K	838.44	Calculated Property
Cp,gas	980.33	J/mol×K	919.22	Calculated Property
Cp,gas	1040.31	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Kaur-16-en-18-oic acid, methyl ester, (4«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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