Chemical Properties of trans-3n- butylidene phthalide

InChI

InChI=1S/C12H14O/c1-2-3-8-12-11-7-5-4-6-10(11)9-13-12/h4-8H,2-3,9H2,1H3/b12-8-

InChI Key

QBNJDEITTLPXMX-WQLSENKSSA-N

Formula

C12H14O

SMILES

CCCC=C1OCc2ccccc21

Molecular Weight¹

174.24

• 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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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	[189.31; 475.47]	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			-5.53880e+01
Coefficient B			1.10232e+00
Coefficient C			-8.23360e-04
Coefficient D			2.51900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	189.31	J/mol×K	273.00	Calculated Property
Cp,gas	242.69	J/mol×K	353.78	Calculated Property
Cp,gas	288.82	J/mol×K	434.56	Calculated Property
Cp,gas	328.49	J/mol×K	515.33	Calculated Property
Cp,gas	362.50	J/mol×K	596.11	Calculated Property
Cp,gas	391.64	J/mol×K	676.89	Calculated Property
Cp,gas	416.71	J/mol×K	757.67	Calculated Property
Cp,gas	438.51	J/mol×K	838.44	Calculated Property
Cp,gas	457.83	J/mol×K	919.22	Calculated Property
Cp,gas	475.47	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0018518; 0.0003802]	Pa×s	[323.05; 540.78]	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			-1.02235e+01
Coefficient B			1.27022e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			323.05
Temperature range, max.			540.78
η	0.0018518	Pa×s	323.05	Calculated Property
η	0.0014081	Pa×s	347.24	Calculated Property
η	0.0011096	Pa×s	371.43	Calculated Property
η	0.0009002	Pa×s	395.63	Calculated Property
η	0.0007481	Pa×s	419.82	Calculated Property
η	0.0006344	Pa×s	444.01	Calculated Property
η	0.0005473	Pa×s	468.20	Calculated Property
η	0.0004790	Pa×s	492.40	Calculated Property
η	0.0004245	Pa×s	516.59	Calculated Property
η	0.0003802	Pa×s	540.78	Calculated Property

Similar Compounds

Find more compounds similar to trans-3n- butylidene phthalide.

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

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