Chemical Properties of Pregnenolone-7,9(11)-dien

InChI

InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4-5,9,15,17-18,23H,6-8,10-12H2,1-3H3

InChI Key

UXVHRPVNMQOBJW-UHFFFAOYSA-N

Formula

C21H28O2

SMILES

CC(=O)C1CCC2C3=CC=C4CC(O)CCC4(C)C3=CCC12C

Molecular Weight¹

312.45

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfG°	85.00	kJ/mol	Joback Calculated Property
ΔfH°gas	-332.11	kJ/mol	Joback Calculated Property
ΔfusH°	28.85	kJ/mol	Joback Calculated Property
ΔvapH°	86.53	kJ/mol	Joback Calculated Property
log10WS	-5.44		Crippen Calculated Property
logPoct/wat	4.356		Crippen Calculated Property
McVol	257.850	ml/mol	McGowan Calculated Property
Pc	1867.55	kPa	Joback Calculated Property
Inp	[2285.00; 2285.00]
Inp	2285.00		NIST
Inp	2285.00		NIST
Tboil	882.47	K	Joback Calculated Property
Tc	1113.39	K	Joback Calculated Property
Tfus	574.74	K	Joback Calculated Property
Vc	0.978	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[884.42; 1037.31]	J/mol×K	[882.47; 1113.39]
Cp,gas	884.42	J/mol×K	882.47	Joback Calculated Property
Cp,gas	907.33	J/mol×K	920.96	Joback Calculated Property
Cp,gas	930.82	J/mol×K	959.44	Joback Calculated Property
Cp,gas	955.23	J/mol×K	997.93	Joback Calculated Property
Cp,gas	980.88	J/mol×K	1036.42	Joback Calculated Property
Cp,gas	1008.13	J/mol×K	1074.91	Joback Calculated Property
Cp,gas	1037.31	J/mol×K	1113.39	Joback Calculated Property

Similar Compounds

Find more compounds similar to Pregnenolone-7,9(11)-dien.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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