Chemical Properties of 4(5H)-Benzofuranone, 6,7-dihydro-3,6-dimethyl-, (R)- (CAS 529-63-5)

InChI

InChI=1S/C10H12O2/c1-6-3-8(11)10-7(2)5-12-9(10)4-6/h5-6H,3-4H2,1-2H3/t6-/m1/s1

InChI Key

SMUXTLISYBPIAU-ZCFIWIBFSA-N

Formula

C10H12O2

SMILES

Cc1coc2c1C(=O)CC(C)C2

Molecular Weight¹

164.20

CAS

529-63-5

Other Names

• Evodone
• (R)-3,6-Dimethyl-6,7-dihydrobenzofuran-4(5H)-one

• 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.
• 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	0.4863		Relay (1.0) Calculated Property
ΔfG°	-108.36	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-293.93	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	59.78	kJ/mol	Relay (1.0) Calculated Property
IE	8.80	eV	Relay (1.0) Calculated Property
log10WS	-2.56		Relay (1.0) Calculated Property
logPoct/wat	2.353		Crippen Calculated Property
McVol	128.880	ml/mol	McGowan Calculated Property
Pc	3176.13	kPa	Relay (1.0-beta) Calculated Property
Inp	[1347.30; 1347.30]
Inp	1347.30		NIST
Inp	1347.30		NIST
I	[2020.00; 2020.00]
I	2020.00		NIST
I	2020.00		NIST
Tboil	533.24	K	Relay (1.0) Calculated Property
Tc	761.12	K	Relay (1.0) Calculated Property
Tfus	312.94	K	Relay (1.0) Calculated Property
Vc	0.478	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 4(5H)-Benzofuranone, 6,7-dihydro-3,6-dimethyl-, (R)-.

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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