Chemical Properties of 4-Acetyloxy-3,6-dimethoxy-8-[2-(N-methyl-acetamido)]ethylphenanthrene

InChI

InChI=1S/C23H25NO5/c1-14(25)24(3)11-10-17-12-18(27-4)13-20-19(17)8-6-16-7-9-21(28-5)23(22(16)20)29-15(2)26/h6-9,12-13H,10-11H2,1-5H3

InChI Key

IQCNMUAWZXTDNZ-UHFFFAOYSA-N

Formula

C23H25NO5

SMILES

COc1cc(CCN(C)C(C)=O)c2ccc3ccc(OC)c(OC(C)=O)c3c2c1

Molecular Weight¹

395.45

• 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	1.0101		Relay (1.0) Calculated Property
ΔfG°	-41.72	kJ/mol	Joback Calculated Property
ΔfH°gas	-627.83	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	51.24	kJ/mol	Joback Calculated Property
ΔvapH°	139.92	kJ/mol	Relay (1.0) Calculated Property
IE	7.38	eV	Relay (1.0) Calculated Property
log10WS	-3.65		Relay (1.0) Calculated Property
logPoct/wat	3.956		Crippen Calculated Property
McVol	302.980	ml/mol	McGowan Calculated Property
Pc	1471.36	kPa	Joback Calculated Property
Inp	[3515.00; 3515.00]
Inp	3515.00		NIST
Inp	3515.00		NIST
Tboil	763.94	K	Relay (1.0) Calculated Property
Tc	1042.17	K	Relay (1.0) Calculated Property
Tfus	427.87	K	Relay (1.0) Calculated Property
Vc	1.110	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[963.10; 1024.06]	J/mol×K	[1002.62; 1234.33]
Cp,gas	963.10	J/mol×K	1002.62	Joback Calculated Property
Cp,gas	975.85	J/mol×K	1041.24	Joback Calculated Property
Cp,gas	987.48	J/mol×K	1079.86	Joback Calculated Property
Cp,gas	998.05	J/mol×K	1118.48	Joback Calculated Property
Cp,gas	1007.63	J/mol×K	1157.10	Joback Calculated Property
Cp,gas	1016.28	J/mol×K	1195.71	Joback Calculated Property
Cp,gas	1024.06	J/mol×K	1234.33	Joback Calculated Property

Similar Compounds

Find more compounds similar to 4-Acetyloxy-3,6-dimethoxy-8-[2-(N-methyl-acetamido)]ethylphenanthrene.

Sources

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

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