Chemical Properties of Perhydrophenanthrene, 2A,4bB,8,8,10aB-pentamethyl-1A-(3R/S-methyl-7-oxooctyl)

InChI

InChI=1S/C28H50O/c1-20(10-8-11-22(3)29)12-14-23-21(2)13-15-25-27(23,6)19-16-24-26(4,5)17-9-18-28(24,25)7/h20-21,23-25H,8-19H2,1-7H3/t20?,21-,23-,24?,25?,27-,28-/m0/s1

InChI Key

DJTIKPPBMWKDMJ-SGQUFSSSSA-N

Formula

C28H50O

SMILES

CC(=O)CCCC(C)CCC1C(C)CCC2C1(C)CCC1C(C)(C)CCCC12C

Molecular Weight¹

402.70

• 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	0.6779		Relay (... Calculated Property
ΔfG°	127.96	kJ/mol	Joback Calculated Property
ΔfH°gas	-601.64	kJ/mol	Relay (... Calculated Property
ΔfusH°	35.65	kJ/mol	Joback Calculated Property
ΔvapH°	119.76	kJ/mol	Relay (... Calculated Property
IE	8.78	eV	Relay (... Calculated Property
log10WS	-7.56		Relay (... Calculated Property
logPoct/wat	8.457		Crippen Calculated Property
McVol	374.370	ml/mol	McGowan Calculated Property
Pc	908.89	kPa	Joback Calculated Property
Inp	[3075.00; 3075.00]
Inp	3075.00		NIST
Inp	3075.00		NIST
Tboil	680.96	K	Relay (... Calculated Property
Tc	938.65	K	Relay (... Calculated Property
Tfus	371.74	K	Relay (... Calculated Property
Vc	1.319	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1372.45; 1594.57]	J/mol×K	[917.08; 1137.68]
Cp,gas	1372.45	J/mol×K	917.08	Joback Calculated Property
Cp,gas	1406.44	J/mol×K	953.85	Joback Calculated Property
Cp,gas	1441.15	J/mol×K	990.61	Joback Calculated Property
Cp,gas	1476.94	J/mol×K	1027.38	Joback Calculated Property
Cp,gas	1514.20	J/mol×K	1064.15	Joback Calculated Property
Cp,gas	1553.28	J/mol×K	1100.92	Joback Calculated Property
Cp,gas	1594.57	J/mol×K	1137.68	Joback Calculated Property

Similar Compounds

Find more compounds similar to Perhydrophenanthrene, 2A,4bB,8,8,10aB-pentamethyl-1A-(3R/S-methyl-7-oxooctyl).

Sources

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

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