Chemical Properties of Simonellite

InChI

InChI=1S/C19H24/c1-13(2)14-7-9-16-15(12-14)8-10-18-17(16)6-5-11-19(18,3)4/h7-10,12-13H,5-6,11H2,1-4H3

InChI Key

XZDCNNOTTUOTGE-UHFFFAOYSA-N

Formula

C19H24

SMILES

CC(C)c1ccc2c3c(ccc2c1)C(C)(C)CCC3

Molecular Weight¹

252.39

• 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°	339.99	kJ/mol	Joback Calculated Property
ΔfH°gas	34.30	kJ/mol	Joback Calculated Property
ΔfusH°	21.07	kJ/mol	Joback Calculated Property
ΔvapH°	62.34	kJ/mol	Joback Calculated Property
log10WS	-6.47		Crippen Calculated Property
logPoct/wat	5.577		Crippen Calculated Property
McVol	224.490	ml/mol	McGowan Calculated Property
Pc	1885.44	kPa	Joback Calculated Property
Inp	[345.79; 348.84]
Inp	348.84		NIST
Inp	345.79		NIST
Inp	348.84		NIST
Tboil	705.53	K	Joback Calculated Property
Tc	943.68	K	Joback Calculated Property
Tfus	423.89	K	Joback Calculated Property
Vc	0.855	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[634.12; 745.23]	J/mol×K	[705.53; 943.68]
Cp,gas	634.12	J/mol×K	705.53	Joback Calculated Property
Cp,gas	654.34	J/mol×K	745.22	Joback Calculated Property
Cp,gas	673.58	J/mol×K	784.91	Joback Calculated Property
Cp,gas	692.06	J/mol×K	824.60	Joback Calculated Property
Cp,gas	710.01	J/mol×K	864.30	Joback Calculated Property
Cp,gas	727.65	J/mol×K	903.99	Joback Calculated Property
Cp,gas	745.23	J/mol×K	943.68	Joback Calculated Property

Similar Compounds

Find more compounds similar to Simonellite.

Sources

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

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