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

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	37.33	kJ/mol	Joback 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
Inp	[1910.00; 1953.00]
Inp	1910.00		NIST
Inp	1924.00		NIST
Inp	1953.00		NIST
Inp	1951.00		NIST
Inp	1910.00		NIST
Inp	1953.00		NIST
Tfus	345.62 ± 0.20	K	NIST

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[552.37; 638.02]	J/mol×K	[655.56; 863.15]
Cp,gas	552.37	J/mol×K	655.56	Joback Calculated Property
Cp,gas	568.43	J/mol×K	690.16	Joback Calculated Property
Cp,gas	583.68	J/mol×K	724.76	Joback Calculated Property
Cp,gas	598.18	J/mol×K	759.36	Joback Calculated Property
Cp,gas	612.02	J/mol×K	793.96	Joback Calculated Property
Cp,gas	625.28	J/mol×K	828.55	Joback Calculated Property
Cp,gas	638.02	J/mol×K	863.15	Joback Calculated Property
ΔfusH	26.25	kJ/mol	344.10	NIST

Similar Compounds

Find more compounds similar to Ethofumesate.

Sources

• 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
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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