Chemical Properties of Dihydroconiferyl benzoate

InChI

InChI=1S/C17H18O4/c1-20-16-12-13(9-10-15(16)18)6-5-11-21-17(19)14-7-3-2-4-8-14/h2-4,7-10,12,18H,5-6,11H2,1H3

InChI Key

PNPIRUVVJOWCSW-UHFFFAOYSA-N

Formula

C17H18O4

SMILES

COc1cc(CCCOC(=O)c2ccccc2)ccc1O

Molecular Weight¹

286.33

• ω : Acentric Factor.
• 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).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.8840		Relay (1.0) Calculated Property
ΔfusH°	38.82	kJ/mol	Joback Calculated Property
ΔvapH°	116.57	kJ/mol	Relay (1.0) Calculated Property
IE	8.15	eV	Relay (1.0) Calculated Property
log10WS	-3.83		Relay (1.0) Calculated Property
logPoct/wat	3.190		Crippen Calculated Property
McVol	222.050	ml/mol	McGowan Calculated Property
Pc	2342.82	kPa	Joback Calculated Property
Inp	[2424.10; 2424.10]
Inp	2424.10		NIST
Inp	2424.10		NIST
Tboil	644.82	K	Relay (1.0) Calculated Property
Tc	911.72	K	Relay (1.0) Calculated Property
Tfus	349.85	K	Relay (1.0) Calculated Property
Vc	0.804	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation 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	[302.78; 705.31]	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			-2.40870e+01
Coefficient B			1.43812e+00
Coefficient C			-9.47120e-04
Coefficient D			2.38400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	302.78	J/mol×K	273.00	Calculated Property
Cp,gas	376.70	J/mol×K	353.78	Calculated Property
Cp,gas	441.57	J/mol×K	434.56	Calculated Property
Cp,gas	498.13	J/mol×K	515.33	Calculated Property
Cp,gas	547.13	J/mol×K	596.11	Calculated Property
Cp,gas	589.35	J/mol×K	676.89	Calculated Property
Cp,gas	625.52	J/mol×K	757.67	Calculated Property
Cp,gas	656.40	J/mol×K	838.44	Calculated Property
Cp,gas	682.75	J/mol×K	919.22	Calculated Property
Cp,gas	705.31	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0001201; 0.0000083]	Pa×s	[522.99; 728.25]	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			-1.84949e+01
Coefficient B			4.95133e+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.			522.99
Temperature range, max.			728.25
η	0.0001201	Pa×s	522.99	Calculated Property
η	0.0000808	Pa×s	545.80	Calculated Property
η	0.0000562	Pa×s	568.60	Calculated Property
η	0.0000402	Pa×s	591.41	Calculated Property
η	0.0000294	Pa×s	614.22	Calculated Property
η	0.0000220	Pa×s	637.03	Calculated Property
η	0.0000169	Pa×s	659.83	Calculated Property
η	0.0000131	Pa×s	682.64	Calculated Property
η	0.0000104	Pa×s	705.45	Calculated Property
η	0.0000083	Pa×s	728.25	Calculated Property

Similar Compounds

Find more compounds similar to Dihydroconiferyl benzoate.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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