Chemical Properties of Ethylene brassylate (CAS 105-95-3)

InChI

InChI=1S/C15H26O4/c16-14-10-8-6-4-2-1-3-5-7-9-11-15(17)19-13-12-18-14/h1-13H2

InChI Key

XRHCAGNSDHCHFJ-UHFFFAOYSA-N

Formula

C15H26O4

SMILES

O=C1CCCCCCCCCCCC(=O)OCCO1

Molecular Weight¹

270.36

CAS

105-95-3

Other Names

• 1,4-Dioxacycloheptadecane-5,17-dione
• Astratone
• Ethylene undecane dicarboxylate
• Musk T
• Tridecanedioic acid, cyclic ethylene ester
• 1,11-Undecanedicarboxylic acid, ester with ethylene glycol
• Emeressence 1150

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.4615		Relay (1.0) Calculated Property
ΔfG°	-597.86	kJ/mol	Joback Calculated Property
ΔfH°gas	-896.92	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	19.41	kJ/mol	Joback Calculated Property
ΔvapH°	95.82	kJ/mol	Relay (1.0) Calculated Property
IE	9.25	eV	Relay (1.0) Calculated Property
log10WS	-3.51		Relay (1.0) Calculated Property
logPoct/wat	3.377		Crippen Calculated Property
McVol	226.230	ml/mol	McGowan Calculated Property
Pc	2001.91	kPa	Joback Calculated Property
Inp	[1988.60; 1988.60]
Inp	1988.60		NIST
Inp	1988.60		NIST
Tboil	697.86	K	Relay (1.0) Calculated Property
Tc	888.64	K	Relay (1.0) Calculated Property
Tfus	369.96	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume 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	[281.74; 800.28]	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			-6.73200e+01
Coefficient B			1.40060e+00
Coefficient C			-4.14600e-04
Coefficient D			-1.18400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	281.74	J/mol×K	273.00	Calculated Property
Cp,gas	371.05	J/mol×K	353.78	Calculated Property
Cp,gas	453.31	J/mol×K	434.56	Calculated Property
Cp,gas	528.15	J/mol×K	515.33	Calculated Property
Cp,gas	595.19	J/mol×K	596.11	Calculated Property
Cp,gas	654.05	J/mol×K	676.89	Calculated Property
Cp,gas	704.37	J/mol×K	757.67	Calculated Property
Cp,gas	745.76	J/mol×K	838.44	Calculated Property
Cp,gas	777.86	J/mol×K	919.22	Calculated Property
Cp,gas	800.28	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0091831; 0.0000119]	Pa×s	[330.45; 664.80]	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			-1.79082e+01
Coefficient B			4.36783e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			330.45
Temperature range, max.			664.80
η	0.0091831	Pa×s	330.45	Calculated Property
η	0.0024146	Pa×s	367.60	Calculated Property
η	0.0008114	Pa×s	404.75	Calculated Property
η	0.0003275	Pa×s	441.90	Calculated Property
η	0.0001522	Pa×s	479.05	Calculated Property
η	0.0000789	Pa×s	516.20	Calculated Property
η	0.0000447	Pa×s	553.35	Calculated Property
η	0.0000272	Pa×s	590.50	Calculated Property
η	0.0000176	Pa×s	627.65	Calculated Property
η	0.0000119	Pa×s	664.80	Calculated Property

Similar Compounds

Find more compounds similar to Ethylene brassylate.

Sources

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

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