Chemical Properties of (4aS,4bS,10aS)-1,1,4a-Trimethyl-7-(propan-2-ylidene)-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene (CAS 57119-12-7)

InChI

InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h13,17-18H,6-12H2,1-5H3/t17-,18-,20+/m1/s1

InChI Key

MRRHSEMHYVQUFK-GGPKGHCWSA-N

Formula

C20H32

SMILES

CC(C)=C1C=C2CCC3C(C)(C)CCCC3(C)C2CC1

Molecular Weight¹

272.47

CAS

57119-12-7

• 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°	277.82	kJ/mol	Joback Calculated Property
ΔfH°gas	-145.84	kJ/mol	Joback Calculated Property
ΔfusH°	19.78	kJ/mol	Joback Calculated Property
ΔvapH°	59.92	kJ/mol	Joback Calculated Property
log10WS	-6.62		Crippen Calculated Property
logPoct/wat	6.286		Crippen Calculated Property
McVol	251.480	ml/mol	McGowan Calculated Property
Pc	1586.01	kPa	Joback Calculated Property
Inp	[2170.90; 2170.90]
Inp	2170.90		NIST
Inp	2170.90		NIST
Tboil	705.04	K	Joback Calculated Property
Tc	941.51	K	Joback Calculated Property
Tfus	404.62	K	Joback Calculated Property
Vc	0.952	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[766.59; 914.46]	J/mol×K	[705.04; 941.51]
Cp,gas	766.59	J/mol×K	705.04	Joback Calculated Property
Cp,gas	792.65	J/mol×K	744.45	Joback Calculated Property
Cp,gas	817.69	J/mol×K	783.86	Joback Calculated Property
Cp,gas	842.05	J/mol×K	823.27	Joback Calculated Property
Cp,gas	866.08	J/mol×K	862.68	Joback Calculated Property
Cp,gas	890.10	J/mol×K	902.10	Joback Calculated Property
Cp,gas	914.46	J/mol×K	941.51	Joback Calculated Property

Similar Compounds

Find more compounds similar to (4aS,4bS,10aS)-1,1,4a-Trimethyl-7-(propan-2-ylidene)-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene.

Sources

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

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