Chemical Properties of Isoelemicin (CAS 5273-85-8)

InChI

InChI=1S/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5-8H,1-4H3/b6-5+

InChI Key

RRXOQHQFJOQLQR-AATRIKPKSA-N

Formula

C12H16O3

SMILES

CC=Cc1cc(OC)c(OC)c(OC)c1

Molecular Weight¹

208.25

CAS

5273-85-8

Other Names

• trans-Isoelemicin
• (E)-Isoelemicin
• (E)-isoelemicine
• trans-Isoelemicine
• (E)-1,2,3-Trimethoxy-5-(prop-1-en-1-yl)benzene

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, 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	[242.65; 535.69]	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			6.32900e+01
Coefficient B			7.16880e-01
Coefficient C			-2.09880e-04
Coefficient D			-3.46000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	242.65	J/mol×K	273.00	Calculated Property
Cp,gas	289.11	J/mol×K	353.78	Calculated Property
Cp,gas	332.34	J/mol×K	434.56	Calculated Property
Cp,gas	372.25	J/mol×K	515.33	Calculated Property
Cp,gas	408.72	J/mol×K	596.11	Calculated Property
Cp,gas	441.64	J/mol×K	676.89	Calculated Property
Cp,gas	470.91	J/mol×K	757.67	Calculated Property
Cp,gas	496.42	J/mol×K	838.44	Calculated Property
Cp,gas	518.05	J/mol×K	919.22	Calculated Property
Cp,gas	535.69	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0006142; 0.0001070]	Pa×s	[350.59; 555.11]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.21372e+01
Coefficient B			1.66251e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			350.59
Temperature range, max.			555.11
η	0.0006142	Pa×s	350.59	Calculated Property
η	0.0004602	Pa×s	373.31	Calculated Property
η	0.0003564	Pa×s	396.04	Calculated Property
η	0.0002838	Pa×s	418.76	Calculated Property
η	0.0002314	Pa×s	441.49	Calculated Property
η	0.0001924	Pa×s	464.21	Calculated Property
η	0.0001628	Pa×s	486.94	Calculated Property
η	0.0001398	Pa×s	509.66	Calculated Property
η	0.0001216	Pa×s	532.39	Calculated Property
η	0.0001070	Pa×s	555.11	Calculated Property

Similar Compounds

Find more compounds similar to Isoelemicin.

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.
These property values are available through the Cheméo API. A free account gives you an access key.