Chemical Properties of 7H-Furo[3,2-g][1]benzopyran-7-one, 2,3-dihydro-2-(1-hydroxy-1-methylethyl)-, (S)- (CAS 13849-08-6)

InChI

InChI=1S/C14H14O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-5,7,12,16H,6H2,1-2H3/t12-/m1/s1

InChI Key

FWYSBEAFFPBAQU-GFCCVEGCSA-N

Formula

C14H14O4

SMILES

CC(C)(O)C1Cc2cc3ccc(=O)oc3cc2O1

Molecular Weight¹

246.26

CAS

13849-08-6

Other Names

• 7H-Furo[3,2-g][1]benzopyran-7-one, 2,3-dihydro-2-(1-hydroxy-1-methylethyl)-, (S)-(+)-
• (+)-Marmesin
• Marmesin
• S-(+)-Marmesin
• 7H-Furo[3,2-g][1]benzopyran-7-one, 2,3-dihydro-2-(1-hydroxy-1-methylethyl)-, (+)-
• Marmesin, (+)-

• 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	0.7636		Relay (1.0) Calculated Property
ΔfG°	-280.25	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-527.16	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	123.11	kJ/mol	Relay (1.0) Calculated Property
IE	8.38	eV	Relay (1.0) Calculated Property
log10WS	-2.80		Relay (1.0) Calculated Property
logPoct/wat	1.867		Crippen Calculated Property
McVol	177.520	ml/mol	McGowan Calculated Property
Pc	2237.60	kPa	Relay (1.0-beta) Calculated Property
Inp	[2322.00; 2322.00]
Inp	2322.00		NIST
Inp	2322.00		NIST
Tboil	675.07	K	Relay (1.0) Calculated Property
Tc	907.60	K	Relay (1.0) Calculated Property
Tfus	479.97	K	Relay (1.0) Calculated Property
Vc	0.685	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 7H-Furo[3,2-g][1]benzopyran-7-one, 2,3-dihydro-2-(1-hydroxy-1-methylethyl)-, (S)-.

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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