Chemical Properties of (1S,4aS,4bS,7S,8aS,10aS)-7-Isopropyl-1,4a-dimethyltetradecahydrophenanthrene (CAS 2221-95-6)

InChI

InChI=1S/C19H34/c1-13(2)15-7-10-18-16(12-15)8-9-17-14(3)6-5-11-19(17,18)4/h13-18H,5-12H2,1-4H3/t14-,15-,16-,17-,18-,19-/m1/s1

InChI Key

HTNCYKZTYXSRHL-MGYGNFHQSA-N

Formula

C19H34

SMILES

CC(C)C1CCC2C(CCC3C(C)CCCC32C)C1

Molecular Weight¹

262.47

CAS

2221-95-6

• 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	0.3900		Relay (1.0) Calculated Property
ΔfG°	199.79	kJ/mol	Joback Calculated Property
ΔfH°gas	-283.68	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	22.26	kJ/mol	Joback Calculated Property
ΔvapH°	77.74	kJ/mol	Relay (1.0) Calculated Property
IE	8.85	eV	Relay (1.0) Calculated Property
log10WS	-7.02		Relay (1.0) Calculated Property
logPoct/wat	5.911		Crippen Calculated Property
McVol	245.990	ml/mol	McGowan Calculated Property
Pc	1510.50	kPa	Joback Calculated Property
Inp	[1941.70; 1941.70]
Inp	1941.70		NIST
Inp	1941.70		NIST
Tboil	595.55	K	Relay (1.0) Calculated Property
Tc	824.57	K	Relay (1.0) Calculated Property
Tfus	321.29	K	Relay (1.0) Calculated Property
Vc	0.870	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[759.74; 911.38]	J/mol×K	[661.48; 885.70]
Cp,gas	759.74	J/mol×K	661.48	Joback Calculated Property
Cp,gas	788.60	J/mol×K	698.85	Joback Calculated Property
Cp,gas	815.79	J/mol×K	736.22	Joback Calculated Property
Cp,gas	841.48	J/mol×K	773.59	Joback Calculated Property
Cp,gas	865.85	J/mol×K	810.96	Joback Calculated Property
Cp,gas	889.09	J/mol×K	848.33	Joback Calculated Property
Cp,gas	911.38	J/mol×K	885.70	Joback Calculated Property

Similar Compounds

Find more compounds similar to (1S,4aS,4bS,7S,8aS,10aS)-7-Isopropyl-1,4a-dimethyltetradecahydrophenanthrene.

Sources

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

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