Chemical Properties of 3n-valeryl-4,5-dihydrophthalide

InChI

InChI=1S/C13H18O/c1-2-3-4-9-13-12-8-6-5-7-11(12)10-14-13/h5,7,9H,2-4,6,8,10H2,1H3/b13-9-

InChI Key

ZLAFQLXVGWHNRT-LCYFTJDESA-N

Formula

C13H18O

SMILES

CCCC/C=C1\OCC2=C1CCC=C2

Molecular Weight¹

190.29

• 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°	27.22	kJ/mol	Joback Calculated Property
logPoct/wat	3.737		Crippen Calculated Property
McVol	165.280	ml/mol	McGowan Calculated Property
Inp	[1767.00; 1767.00]
Inp	1767.00		NIST
Inp	1767.00		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	[216.99; 558.36]	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			-6.40770e+01
Coefficient B			1.25332e+00
Coefficient C			-8.90480e-04
Coefficient D			2.59600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	216.99	J/mol×K	273.00	Calculated Property
Cp,gas	279.36	J/mol×K	353.78	Calculated Property
Cp,gas	333.71	J/mol×K	434.56	Calculated Property
Cp,gas	380.85	J/mol×K	515.33	Calculated Property
Cp,gas	421.60	J/mol×K	596.11	Calculated Property
Cp,gas	456.79	J/mol×K	676.89	Calculated Property
Cp,gas	487.25	J/mol×K	757.67	Calculated Property
Cp,gas	513.78	J/mol×K	838.44	Calculated Property
Cp,gas	537.21	J/mol×K	919.22	Calculated Property
Cp,gas	558.36	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0021356; 0.0003756]	Pa×s	[333.56; 553.21]	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			-1.05265e+01
Coefficient B			1.46014e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			333.56
Temperature range, max.			553.21
η	0.0021356	Pa×s	333.56	Calculated Property
η	0.0015845	Pa×s	357.97	Calculated Property
η	0.0012213	Pa×s	382.37	Calculated Property
η	0.0009712	Pa×s	406.78	Calculated Property
η	0.0007927	Pa×s	431.18	Calculated Property
η	0.0006612	Pa×s	455.59	Calculated Property
η	0.0005617	Pa×s	480.00	Calculated Property
η	0.0004848	Pa×s	504.40	Calculated Property
η	0.0004242	Pa×s	528.81	Calculated Property
η	0.0003756	Pa×s	553.21	Calculated Property

Similar Compounds

Find more compounds similar to 3n-valeryl-4,5-dihydrophthalide.

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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