Chemical Properties of dimetan

InChI

InChI=1S/C11H17NO3/c1-11(2)6-8(13)5-9(7-11)15-10(14)12(3)4/h5H,6-7H2,1-4H3

InChI Key

ITEQSCBLCCNACE-UHFFFAOYSA-N

Formula

C11H17NO3

SMILES

CN(C)C(=O)OC1=CC(=O)CC(C)(C)C1

Molecular Weight¹

211.26

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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).
• 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
ΔfusH°	17.52	kJ/mol	Joback Calculated Property
IE	8.81	eV	Relay (1.0) Calculated Property
log10WS	[-0.85; -0.85]
log10WS	-0.85		Aq. Solubility Prediction
log10WS	-0.85		Estimated Solubility
logPoct/wat	1.958		Crippen Calculated Property
McVol	169.680	ml/mol	McGowan Calculated Property
Tboil	539.23	K	Relay (1.0) Calculated Property
Tfus	318.65	K	Aq. Solubility Prediction

Cheméo can also estimate 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 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	[231.08; 590.16]	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			-4.94800e+01
Coefficient B			1.24818e+00
Coefficient C			-8.82440e-04
Coefficient D			2.73900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	231.08	J/mol×K	273.00	Calculated Property
Cp,gas	293.78	J/mol×K	353.78	Calculated Property
Cp,gas	348.76	J/mol×K	434.56	Calculated Property
Cp,gas	396.89	J/mol×K	515.33	Calculated Property
Cp,gas	439.02	J/mol×K	596.11	Calculated Property
Cp,gas	476.03	J/mol×K	676.89	Calculated Property
Cp,gas	508.78	J/mol×K	757.67	Calculated Property
Cp,gas	538.15	J/mol×K	838.44	Calculated Property
Cp,gas	564.98	J/mol×K	919.22	Calculated Property
Cp,gas	590.16	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to dimetan.

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

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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