Chemical Properties of Estrone, octanoate

InChI

InChI=1S/C26H36O3/c1-3-4-5-6-7-8-25(28)29-19-10-12-20-18(17-19)9-11-22-21(20)15-16-26(2)23(22)13-14-24(26)27/h10,12,17,21-23H,3-9,11,13-16H2,1-2H3

InChI Key

QWDKZLPKJDGSQR-UHFFFAOYSA-N

Formula

C26H36O3

SMILES

CCCCCCCC(=O)Oc1ccc2c(c1)CCC1C2CCC2(C)C(=O)CCC12

Molecular Weight¹

396.56

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• 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.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	45.22	kJ/mol	Joback Calculated Property
IE	8.09	eV	Relay (1.0) Calculated Property
log10WS	-6.77		Relay (1.0) Calculated Property
logPoct/wat	6.378		Crippen Calculated Property
McVol	329.870	ml/mol	McGowan Calculated Property
Inp	[2851.00; 2851.00]
Inp	2851.00		NIST
Inp	2851.00		NIST
Tfus	383.70	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 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1188.95; 1327.74]	J/mol×K	[981.49; 1215.36]
Cp,gas	1188.95	J/mol×K	981.49	Joback Calculated Property
Cp,gas	1212.28	J/mol×K	1020.47	Joback Calculated Property
Cp,gas	1235.24	J/mol×K	1059.45	Joback Calculated Property
Cp,gas	1258.05	J/mol×K	1098.43	Joback Calculated Property
Cp,gas	1280.92	J/mol×K	1137.40	Joback Calculated Property
Cp,gas	1304.08	J/mol×K	1176.38	Joback Calculated Property
Cp,gas	1327.74	J/mol×K	1215.36	Joback Calculated Property

Similar Compounds

Find more compounds similar to Estrone, octanoate.

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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