Chemical Properties of nothoapiole

InChI

InChI=1S/C13H16O5/c1-5-6-8-9(14-2)11(16-4)13-12(10(8)15-3)17-7-18-13/h5H,1,6-7H2,2-4H3

InChI Key

IWGPXDGGZYMDJF-UHFFFAOYSA-N

Formula

C13H16O5

SMILES

C=CCc1c(OC)c(OC)c2c(c1OC)OCO2

Molecular Weight¹

252.26

• 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.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	36.83	kJ/mol	Joback Calculated Property
logPoct/wat	2.170		Crippen Calculated Property
McVol	184.460	ml/mol	McGowan Calculated Property
Inp	[1759.00; 1759.00]
Inp	1759.00		NIST
Inp	1759.00		NIST
Tfus	320.58	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, 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	[282.18; 595.39]	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			8.06310e+01
Coefficient B			8.24260e-01
Coefficient C			-3.17100e-04
Coefficient D			7.60000e-09
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	282.18	J/mol×K	273.00	Calculated Property
Cp,gas	332.88	J/mol×K	353.78	Calculated Property
Cp,gas	379.56	J/mol×K	434.56	Calculated Property
Cp,gas	422.23	J/mol×K	515.33	Calculated Property
Cp,gas	460.91	J/mol×K	596.11	Calculated Property
Cp,gas	495.63	J/mol×K	676.89	Calculated Property
Cp,gas	526.42	J/mol×K	757.67	Calculated Property
Cp,gas	553.29	J/mol×K	838.44	Calculated Property
Cp,gas	576.27	J/mol×K	919.22	Calculated Property
Cp,gas	595.39	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0006519; 0.0002471]	Pa×s	[465.54; 621.65]	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			-1.11985e+01
Coefficient B			1.79834e+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.			465.54
Temperature range, max.			621.65
η	0.0006519	Pa×s	465.54	Calculated Property
η	0.0005674	Pa×s	482.89	Calculated Property
η	0.0004987	Pa×s	500.23	Calculated Property
η	0.0004421	Pa×s	517.58	Calculated Property
η	0.0003950	Pa×s	534.92	Calculated Property
η	0.0003554	Pa×s	552.27	Calculated Property
η	0.0003219	Pa×s	569.61	Calculated Property
η	0.0002932	Pa×s	586.96	Calculated Property
η	0.0002685	Pa×s	604.30	Calculated Property
η	0.0002471	Pa×s	621.65	Calculated Property

Similar Compounds

Find more compounds similar to nothoapiole.

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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