Chemical Properties of Phenanthro[3,2-b]furan-7,11-dione, 4,8-dimethyl- (CAS 20958-17-2)

InChI

InChI=1S/C18H12O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)18-14(16(13)19)10(2)8-21-18/h3-8H,1-2H3

InChI Key

XYKZSUXWBGUGQV-UHFFFAOYSA-N

Formula

C18H12O3

SMILES

Cc1coc2c1C(=O)c1ccc3c(C)cccc3c1C2=O

Molecular Weight¹

276.29

CAS

20958-17-2

Other Names

• Isotanshinone I
• Isotanshinone «alpha»

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation 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	0.7284		Relay (1.0) Calculated Property
ΔfG°	-105.00	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-196.48	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	110.09	kJ/mol	Relay (1.0) Calculated Property
IE	8.19	eV	Relay (1.0) Calculated Property
log10WS	-6.18		Relay (1.0) Calculated Property
logPoct/wat	3.825		Crippen Calculated Property
McVol	199.950	ml/mol	McGowan Calculated Property
Pc	2044.18	kPa	Relay (1.0-beta) Calculated Property
Inp	[2368.00; 2368.00]
Inp	2368.00		NIST
Inp	2368.00		NIST
Tboil	710.66	K	Relay (1.0) Calculated Property
Tc	1040.58	K	Relay (1.0) Calculated Property
Tfus	475.26	K	Relay (1.0) Calculated Property
Vc	0.771	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Phenanthro[3,2-b]furan-7,11-dione, 4,8-dimethyl-.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• McGowan Method
• NIST Webbook

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