Chemical Properties of (3Z),(2'E)-3-but-2'-enylidene-4,5,6,7-tetrahydrophthalide

InChI

InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h2-3,8H,4-7H2,1H3/b3-2+,11-8+

InChI Key

UXDOUGRRBVGDEB-FWTOVJONSA-N

Formula

C12H14O2

SMILES

CC=CC=C1OC(=O)C2=C1CCCC2

Molecular Weight¹

190.24

• 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).
• 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°	24.20	kJ/mol	Joback Calculated Property
logPoct/wat	2.874		Crippen Calculated Property
McVol	152.760	ml/mol	McGowan Calculated Property
Inp	[1804.00; 1804.00]
Inp	1804.00		NIST
Inp	1804.00		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	[197.01; 492.52]	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			-6.68000e+01
Coefficient B			1.20172e+00
Coefficient C			-9.44700e-04
Coefficient D			3.02300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	197.01	J/mol×K	273.00	Calculated Property
Cp,gas	253.49	J/mol×K	353.78	Calculated Property
Cp,gas	301.83	J/mol×K	434.56	Calculated Property
Cp,gas	342.98	J/mol×K	515.33	Calculated Property
Cp,gas	377.90	J/mol×K	596.11	Calculated Property
Cp,gas	407.54	J/mol×K	676.89	Calculated Property
Cp,gas	432.87	J/mol×K	757.67	Calculated Property
Cp,gas	454.84	J/mol×K	838.44	Calculated Property
Cp,gas	474.41	J/mol×K	919.22	Calculated Property
Cp,gas	492.52	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0017296; 0.0004463]	Pa×s	[339.25; 557.42]	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			-9.82070e+00
Coefficient B			1.17409e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			339.25
Temperature range, max.			557.42
η	0.0017296	Pa×s	339.25	Calculated Property
η	0.0013731	Pa×s	363.49	Calculated Property
η	0.0011220	Pa×s	387.73	Calculated Property
η	0.0009389	Pa×s	411.97	Calculated Property
η	0.0008014	Pa×s	436.22	Calculated Property
η	0.0006955	Pa×s	460.46	Calculated Property
η	0.0006122	Pa×s	484.70	Calculated Property
η	0.0005455	Pa×s	508.94	Calculated Property
η	0.0004912	Pa×s	533.18	Calculated Property
η	0.0004463	Pa×s	557.42	Calculated Property

Similar Compounds

Find more compounds similar to (3Z),(2'E)-3-but-2'-enylidene-4,5,6,7-tetrahydrophthalide.

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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