Chemical Properties of Febutol

InChI

InChI=1S/C32H48O2S2/c1-19(2)28(35-20-15-22(29(3,4)5)26(33)23(16-20)30(6,7)8)36-21-17-24(31(9,10)11)27(34)25(18-21)32(12,13)14/h15-18,33-34H,1-14H3

InChI Key

IMLBXHMGSBYKDH-UHFFFAOYSA-N

Formula

C32H48O2S2

SMILES

CC(C)=C(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1

Molecular Weight¹

528.85

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-427.49	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	52.91	kJ/mol	Joback Calculated Property
ΔvapH°	142.78	kJ/mol	Relay (1.0) Calculated Property
IE	6.99	eV	Relay (1.0) Calculated Property
logPoct/wat	10.424		Crippen Calculated Property
McVol	454.360	ml/mol	McGowan Calculated Property
Inp	[2010.00; 2010.00]
Inp	2010.00		NIST
Inp	2010.00		NIST
Tboil	686.24	K	Relay (1.0) Calculated Property
Tfus	399.05	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[635.26; 1493.79]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-1.26910e+02
Coefficient B			3.46926e+00
Coefficient C			-2.71916e-03
Coefficient D			8.70600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	635.26	J/mol×K	273.00	Calculated Property
Cp,gas	798.66	J/mol×K	353.78	Calculated Property
Cp,gas	938.64	J/mol×K	434.56	Calculated Property
Cp,gas	1057.94	J/mol×K	515.33	Calculated Property
Cp,gas	1159.32	J/mol×K	596.11	Calculated Property
Cp,gas	1245.54	J/mol×K	676.89	Calculated Property
Cp,gas	1319.34	J/mol×K	757.67	Calculated Property
Cp,gas	1383.48	J/mol×K	838.44	Calculated Property
Cp,gas	1440.71	J/mol×K	919.22	Calculated Property
Cp,gas	1493.79	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Febutol.

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
• Joback 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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