Chemical Properties of (3S,8S,9S,10R,13R,14S,17R)-17-((2R,5R)-5,6-Dimethylheptan-2-yl)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (CAS 29365-29-5)

InChI

InChI=1S/C29H50O/c1-19(2)20(3)8-9-21(4)25-12-13-26-24-11-10-22-18-23(30-7)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27H,8-9,11-18H2,1-7H3

InChI Key

AVIAVCZUGQDYFE-UHFFFAOYSA-N

Formula

C29H50O

SMILES

COC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCC(C)C(C)C)CCC32)C1

Molecular Weight¹

414.71

CAS

29365-29-5

• ω : Acentric Factor.
• 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).
• 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).
• 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
ω	0.5787		Relay (1.0) Calculated Property
ΔfG°	249.70	kJ/mol	Joback Calculated Property
ΔfH°gas	-456.72	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	34.97	kJ/mol	Joback Calculated Property
ΔvapH°	123.11	kJ/mol	Relay (1.0) Calculated Property
IE	8.31	eV	Relay (1.0) Calculated Property
log10WS	-7.83		Relay (1.0) Calculated Property
logPoct/wat	8.289		Crippen Calculated Property
McVol	377.600	ml/mol	McGowan Calculated Property
Pc	897.49	kPa	Joback Calculated Property
Inp	[3185.20; 3185.20]
Inp	3185.20		NIST
Inp	3185.20		NIST
Tboil	679.41	K	Relay (1.0) Calculated Property
Tc	944.19	K	Relay (1.0) Calculated Property
Tfus	379.00	K	Relay (1.0) Calculated Property
Vc	1.342	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1397.36; 1596.21]	J/mol×K	[922.94; 1146.34]
Cp,gas	1397.36	J/mol×K	922.94	Joback Calculated Property
Cp,gas	1429.41	J/mol×K	960.17	Joback Calculated Property
Cp,gas	1461.48	J/mol×K	997.41	Joback Calculated Property
Cp,gas	1493.88	J/mol×K	1034.64	Joback Calculated Property
Cp,gas	1526.92	J/mol×K	1071.87	Joback Calculated Property
Cp,gas	1560.93	J/mol×K	1109.10	Joback Calculated Property
Cp,gas	1596.21	J/mol×K	1146.34	Joback Calculated Property

Similar Compounds

Find more compounds similar to (3S,8S,9S,10R,13R,14S,17R)-17-((2R,5R)-5,6-Dimethylheptan-2-yl)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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