Chemical Properties of E-Isocroweacin (CAS 194609-21-7)

InChI

InChI=1S/C11H12O3/c1-3-4-8-5-6-9-11(10(8)12-2)14-7-13-9/h3-6H,7H2,1-2H3/b4-3+

InChI Key

KLOOULZVSJNLAD-ONEGZZNKSA-N

Formula

C11H12O3

SMILES

CC=Cc1ccc2c(c1OC)OCO2

Molecular Weight¹

192.21

CAS

194609-21-7

• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	31.53	kJ/mol	Joback Calculated Property
logPoct/wat	2.457		Crippen Calculated Property
McVol	144.540	ml/mol	McGowan Calculated Property
Inp	[1564.00; 1564.00]
Inp	1564.00		NIST
Inp	1564.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, 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, 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	[199.64; 459.22]	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			-8.34000e+00
Coefficient B			9.19640e-01
Coefficient C			-6.25280e-04
Coefficient D			1.73200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	199.64	J/mol×K	273.00	Calculated Property
Cp,gas	246.42	J/mol×K	353.78	Calculated Property
Cp,gas	287.43	J/mol×K	434.56	Calculated Property
Cp,gas	323.23	J/mol×K	515.33	Calculated Property
Cp,gas	354.36	J/mol×K	596.11	Calculated Property
Cp,gas	381.38	J/mol×K	676.89	Calculated Property
Cp,gas	404.83	J/mol×K	757.67	Calculated Property
Cp,gas	425.25	J/mol×K	838.44	Calculated Property
Cp,gas	443.20	J/mol×K	919.22	Calculated Property
Cp,gas	459.22	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0013163; 0.0003191]	Pa×s	[370.18; 567.26]	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			-1.07114e+01
Coefficient B			1.50976e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			370.18
Temperature range, max.			567.26
η	0.0013163	Pa×s	370.18	Calculated Property
η	0.0010482	Pa×s	392.08	Calculated Property
η	0.0008550	Pa×s	413.98	Calculated Property
η	0.0007119	Pa×s	435.87	Calculated Property
η	0.0006032	Pa×s	457.77	Calculated Property
η	0.0005189	Pa×s	479.67	Calculated Property
η	0.0004522	Pa×s	501.57	Calculated Property
η	0.0003987	Pa×s	523.46	Calculated Property
η	0.0003551	Pa×s	545.36	Calculated Property
η	0.0003191	Pa×s	567.26	Calculated Property

Similar Compounds

Find more compounds similar to E-Isocroweacin.

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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