Chemical Properties of 5A-Pregnanolone arachidonate

InChI

InChI=1S/C41H64O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-39(43)44-34-27-29-40(3)33(31-34)23-24-35-37-26-25-36(32(2)42)41(37,4)30-28-38(35)40/h9-10,12-13,15-16,18-19,33-38H,5-8,11,14,17,20-31H2,1-4H3/b10-9-,13-12-,16-15-,19-18-/t33-,34+,35?,36+,37?,38?,40-,41+/m1/s1

InChI Key

UOBMZBMPGJNZCK-IOKQDMLZSA-N

Formula

C41H64O3

SMILES

CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)=O)CCC32)C1

Molecular Weight¹

604.95

• 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°	393.06	kJ/mol	Joback Calculated Property
ΔfH°gas	-568.55	kJ/mol	Joback Calculated Property
ΔfusH°	80.87	kJ/mol	Joback Calculated Property
ΔvapH°	119.57	kJ/mol	Joback Calculated Property
log10WS	-12.54		Crippen Calculated Property
logPoct/wat	11.292		Crippen Calculated Property
McVol	536.920	ml/mol	McGowan Calculated Property
Pc	557.83	kPa	Joback Calculated Property
Inp	[4750.00; 4750.00]
Inp	4750.00		NIST
Inp	4750.00		NIST
Tboil	1314.39	K	Joback Calculated Property
Tc	1643.45	K	Joback Calculated Property
Tfus	738.60	K	Joback Calculated Property
Vc	2.062	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[2371.76; 3071.01]	J/mol×K	[1314.39; 1643.45]
Cp,gas	2371.76	J/mol×K	1314.39	Joback Calculated Property
Cp,gas	2460.56	J/mol×K	1369.23	Joback Calculated Property
Cp,gas	2558.71	J/mol×K	1424.08	Joback Calculated Property
Cp,gas	2667.52	J/mol×K	1478.92	Joback Calculated Property
Cp,gas	2788.30	J/mol×K	1533.76	Joback Calculated Property
Cp,gas	2922.36	J/mol×K	1588.60	Joback Calculated Property
Cp,gas	3071.01	J/mol×K	1643.45	Joback Calculated Property

Similar Compounds

Find more compounds similar to 5A-Pregnanolone arachidonate.

Sources

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

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