Chemical Properties of Ethofumesate (CAS 26225-79-6)

InChI

InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3

InChI Key

IRCMYGHHKLLGHV-UHFFFAOYSA-N

Formula

C13H18O5S

SMILES

CCOC1Oc2ccc(OS(C)(=O)=O)cc2C1(C)C

Molecular Weight¹

286.34

CAS

26225-79-6

Other Names

• (.+/-.)-2-Ethoxy-2,3-dihydro-3,3-dimethyl-5-benzofuranol methanesulfonate
• (.+/-.)-2-Ethoxy-2,3-dihydro-3,3-dimethyl-5-benzofuranylmethanesulfonate
• (dl)-2-ethoxy-2,3-dihydro-3,3-dimethyl-5-benzofuranylmethanesulfonate
• 2-Ethoxy-3,3-dimethyl-2,3-dihydro-1-benzofuran-5-yl methanesulfonate
• 5-Benzofuranol, 2-Ethoxy-2,3-dihydro-3,3-dimethyl-, methanesulfonate
• 5-Benzofuranol, 2-ethoxy-2,3-dihydro-3,3-dimethyl-, methanesulfonate, (.+/-.)-
• CR 14658
• NC 8438
• Norton
• Nortran
• Nortranese
• Nortron
• Nortron (new)
• Prograss
• Tramat

• 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_fusH : Enthalpy of fusion at a given temperature (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	0.7154		Relay (1.0) Calculated Property
ΔfG°	-565.38	kJ/mol	Joback Calculated Property
ΔfH°gas	-834.29	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	37.33	kJ/mol	Joback Calculated Property
ΔvapH°	88.39	kJ/mol	Relay (1.0) Calculated Property
IE	8.14	eV	Relay (1.0) Calculated Property
log10WS	[-3.42; -3.42]
log10WS	-3.42		Aq. Solubility Prediction
log10WS	-3.42		Estimated Solubility
logPoct/wat	2.058		Crippen Calculated Property
McVol	205.110	ml/mol	McGowan Calculated Property
Pc	2738.28	kPa	Joback Calculated Property
Inp	[1910.00; 1953.00]
Inp	1910.00		NIST
Inp	1924.00		NIST
Inp	1953.00		NIST
Inp	1951.00		NIST
Tboil	614.37	K	Relay (1.0) Calculated Property
Tc	869.27	K	Relay (1.0) Calculated Property
Tfus	345.62 ± 0.20	K	NIST
Vc	0.764	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[552.27; 637.92]	J/mol×K	[655.36; 862.89]
Cp,gas	552.27	J/mol×K	655.36	Joback Calculated Property
Cp,gas	568.33	J/mol×K	689.95	Joback Calculated Property
Cp,gas	583.58	J/mol×K	724.54	Joback Calculated Property
Cp,gas	598.09	J/mol×K	759.13	Joback Calculated Property
Cp,gas	611.93	J/mol×K	793.71	Joback Calculated Property
Cp,gas	625.18	J/mol×K	828.30	Joback Calculated Property
Cp,gas	637.92	J/mol×K	862.89	Joback Calculated Property
ΔfusH	26.25	kJ/mol	344.10	NIST

Similar Compounds

Find more compounds similar to Ethofumesate.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook

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