Chemical Properties of Behenyl benzoate (CAS 103403-38-9)

InChI

InChI=1S/C29H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-31-29(30)28-25-22-21-23-26-28/h21-23,25-26H,2-20,24,27H2,1H3

InChI Key

IACXYDVFQDGXJF-UHFFFAOYSA-N

Formula

C29H50O2

SMILES

CCCCCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1

Molecular Weight¹

430.71

CAS

103403-38-9

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• 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	1.2557		Relay (1.0) Calculated Property
ΔfH°gas	-712.62	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	69.28	kJ/mol	Joback Calculated Property
ΔvapH°	141.39	kJ/mol	Relay (1.0) Calculated Property
IE	9.65	eV	Relay (1.0) Calculated Property
log10WS	-9.31		Relay (1.0) Calculated Property
logPoct/wat	9.665		Crippen Calculated Property
McVol	403.150	ml/mol	McGowan Calculated Property
Pc	744.07	kPa	Joback Calculated Property
Inp	[3264.00; 3264.00]
Inp	3264.00		NIST
Inp	3264.00		NIST
Tboil	677.90	K	Relay (1.0) Calculated Property
Tc	882.18	K	Relay (1.0) Calculated Property
Tfus	311.10	K	Relay (1.0) Calculated Property
Vc	1.554	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[579.76; 1405.05]	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			-3.19690e+01
Coefficient B			2.62512e+00
Coefficient C			-1.49040e-03
Coefficient D			3.02300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	579.76	J/mol×K	273.00	Calculated Property
Cp,gas	723.59	J/mol×K	353.78	Calculated Property
Cp,gas	852.15	J/mol×K	434.56	Calculated Property
Cp,gas	966.41	J/mol×K	515.33	Calculated Property
Cp,gas	1067.32	J/mol×K	596.11	Calculated Property
Cp,gas	1155.83	J/mol×K	676.89	Calculated Property
Cp,gas	1232.90	J/mol×K	757.67	Calculated Property
Cp,gas	1299.49	J/mol×K	838.44	Calculated Property
Cp,gas	1356.56	J/mol×K	919.22	Calculated Property
Cp,gas	1405.05	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0005752; 0.0000323]	Pa×s	[485.34; 813.46]	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			-1.45985e+01
Coefficient B			3.46422e+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.			485.34
Temperature range, max.			813.46
η	0.0005752	Pa×s	485.34	Calculated Property
η	0.0003493	Pa×s	521.80	Calculated Property
η	0.0002264	Pa×s	558.26	Calculated Property
η	0.0001548	Pa×s	594.71	Calculated Property
η	0.0001106	Pa×s	631.17	Calculated Property
η	0.0000819	Pa×s	667.63	Calculated Property
η	0.0000626	Pa×s	704.09	Calculated Property
η	0.0000492	Pa×s	740.55	Calculated Property
η	0.0000395	Pa×s	777.01	Calculated Property
η	0.0000323	Pa×s	813.46	Calculated Property

Similar Compounds

Find more compounds similar to Behenyl benzoate.

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
These property values are available through the Cheméo API. A free account gives you an access key.