Chemical Properties of Estrone, butyrate

InChI

InChI=1S/C22H28O3/c1-3-4-21(24)25-15-6-8-16-14(13-15)5-7-18-17(16)11-12-22(2)19(18)9-10-20(22)23/h6,8,13,17-19H,3-5,7,9-12H2,1-2H3

InChI Key

MLGJBWKOEOTZIL-UHFFFAOYSA-N

Formula

C22H28O3

SMILES

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

Molecular Weight¹

340.46

• 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°	34.86	kJ/mol	Joback Calculated Property
IE	8.02	eV	Relay (1.0) Calculated Property
log10WS	-5.63		Relay (1.0) Calculated Property
logPoct/wat	4.817		Crippen Calculated Property
McVol	273.510	ml/mol	McGowan Calculated Property
Inp	[2491.00; 2491.00]
Inp	2491.00		NIST
Inp	2491.00		NIST
Tfus	385.24	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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[360.96; 993.72]	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			-1.65598e+02
Coefficient B			2.37174e+00
Coefficient C			-1.77652e-03
Coefficient D			5.64100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	360.96	J/mol×K	273.00	Calculated Property
Cp,gas	476.10	J/mol×K	353.78	Calculated Property
Cp,gas	575.87	J/mol×K	434.56	Calculated Property
Cp,gas	662.05	J/mol×K	515.33	Calculated Property
Cp,gas	736.43	J/mol×K	596.11	Calculated Property
Cp,gas	800.79	J/mol×K	676.89	Calculated Property
Cp,gas	856.92	J/mol×K	757.67	Calculated Property
Cp,gas	906.59	J/mol×K	838.44	Calculated Property
Cp,gas	951.60	J/mol×K	919.22	Calculated Property
Cp,gas	993.72	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Estrone, butyrate.

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.
These property values are available through the Cheméo API. A free account gives you an access key.