Chemical Properties of Isoelemicin (CAS 487-12-7)

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

487-12-7

Other Names

• Benzene, 5(1-propenyl)-1,2,3-trimethoxy
• Isoelemicine

• 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.
• I : 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
ΔfusH°	23.48	kJ/mol	Joback Calculated Property
ΔvapH°	78.08	kJ/mol	Relay (1.0) Calculated Property
IE	7.51	eV	Relay (1.0) Calculated Property
logPoct/wat	2.746		Crippen Calculated Property
McVol	169.490	ml/mol	McGowan Calculated Property
Inp	[1577.00; 1657.00]
Inp	1595.00		NIST
Inp	1643.00		NIST
Inp	1581.00		NIST
Inp	1612.00		NIST
Inp	1649.00		NIST
Inp	1577.00		NIST
Inp	1646.00		NIST
Inp	1657.00		NIST
Inp	1644.00		NIST
Inp	1650.00		NIST
Inp	1596.00		NIST
Inp	1610.00		NIST
Inp	1595.00		NIST
Inp	1577.00		NIST
Inp	1596.00		NIST
Inp	1643.00		NIST
I	[2390.00; 2403.00]
I	2399.00		NIST
I	2390.00		NIST
I	2403.00		NIST
Tboil	556.70	K	Relay (1.0) Calculated Property
Tfus	359.01	K	Relay (1.0) Calculated Property

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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[404.87; 482.54]	J/mol×K	[587.20; 793.02]
Cp,gas	404.87	J/mol×K	587.20	Joback Calculated Property
Cp,gas	419.46	J/mol×K	621.50	Joback Calculated Property
Cp,gas	433.40	J/mol×K	655.81	Joback Calculated Property
Cp,gas	446.69	J/mol×K	690.11	Joback Calculated Property
Cp,gas	459.31	J/mol×K	724.41	Joback Calculated Property
Cp,gas	471.27	J/mol×K	758.71	Joback Calculated Property
Cp,gas	482.54	J/mol×K	793.02	Joback Calculated Property
η	[0.0000909; 0.0006142]	Pa×s	[350.59; 587.20]
η	0.0006142	Pa×s	350.59	Joback Calculated Property
η	0.0003803	Pa×s	390.03	Joback Calculated Property
η	0.0002571	Pa×s	429.46	Joback Calculated Property
η	0.0001857	Pa×s	468.90	Joback Calculated Property
η	0.0001410	Pa×s	508.33	Joback Calculated Property
η	0.0001114	Pa×s	547.77	Joback Calculated Property
η	0.0000909	Pa×s	587.20	Joback 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.
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