Chemical Properties of Ethanone, 1-(7-hydroxy-5-methoxy-2,2-dimethyl-2H-1-benzopyran-8-yl)- (CAS 484-18-4)

InChI

InChI=1S/C14H16O4/c1-8(15)12-10(16)7-11(17-4)9-5-6-14(2,3)18-13(9)12/h5-7,16H,1-4H3

InChI Key

LTDSNAYFLFUPPT-UHFFFAOYSA-N

Formula

C14H16O4

SMILES

COc1cc(O)c(C(C)=O)c2c1C=CC(C)(C)O2

Molecular Weight¹

248.27

CAS

484-18-4

Other Names

• Ketone, 7-hydroxy-5-methoxy-2,2-dimethyl-2H-1-benzopyran-8-yl methyl
• Alloevodionol
• 1-(7-Hydroxy-5-methoxy-2,2-dimethyl-2H-chromen-8-yl)ethanone

• 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.
• I : 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	0.7221		Relay (1.0) Calculated Property
ΔfG°	-251.02	kJ/mol	Joback Calculated Property
ΔfH°gas	-568.06	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	32.40	kJ/mol	Joback Calculated Property
ΔvapH°	85.18	kJ/mol	Relay (1.0) Calculated Property
IE	7.48	eV	Relay (1.0) Calculated Property
log10WS	-3.49		Relay (1.0) Calculated Property
logPoct/wat	2.788		Crippen Calculated Property
McVol	188.380	ml/mol	McGowan Calculated Property
Pc	2909.25	kPa	Joback Calculated Property
Inp	[1899.00; 1899.00]
Inp	1899.00		NIST
Inp	1899.00		NIST
I	[2786.00; 2786.00]
I	2786.00		NIST
I	2786.00		NIST
Tboil	581.23	K	Relay (1.0) Calculated Property
Tc	861.25	K	Relay (1.0) Calculated Property
Tfus	396.81	K	Relay (1.0) Calculated Property
Vc	0.694	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[534.49; 618.50]	J/mol×K	[755.61; 993.51]
Cp,gas	534.49	J/mol×K	755.61	Joback Calculated Property
Cp,gas	548.52	J/mol×K	795.26	Joback Calculated Property
Cp,gas	562.28	J/mol×K	834.91	Joback Calculated Property
Cp,gas	575.95	J/mol×K	874.56	Joback Calculated Property
Cp,gas	589.75	J/mol×K	914.21	Joback Calculated Property
Cp,gas	603.86	J/mol×K	953.86	Joback Calculated Property
Cp,gas	618.50	J/mol×K	993.51	Joback Calculated Property

Similar Compounds

Find more compounds similar to Ethanone, 1-(7-hydroxy-5-methoxy-2,2-dimethyl-2H-1-benzopyran-8-yl)-.

Sources

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

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