Chemical Properties of 3-Hexyl-oxirane-2-carboxylic acid methyl ester

InChI

InChI=1S/C10H18O3/c1-3-4-5-6-7-8-9(13-8)10(11)12-2/h8-9H,3-7H2,1-2H3

InChI Key

CYFDJMXHODROJG-UHFFFAOYSA-N

Formula

C10H18O3

SMILES

CCCCCCC1OC1C(=O)OC

Molecular Weight¹

186.25

• 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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• 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
ΔfH°gas	-603.64	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	33.21	kJ/mol	Joback Calculated Property
ΔvapH°	71.85	kJ/mol	Relay (1.0) Calculated Property
log10WS	-2.31		Relay (1.0) Calculated Property
logPoct/wat	1.897		Crippen Calculated Property
McVol	154.210	ml/mol	McGowan Calculated Property
Inp	[1294.00; 1294.00]
Inp	1294.00		NIST
Inp	1294.00		NIST
Tboil	486.26	K	Relay (1.0) Calculated Property
Tc	683.80	K	Relay (1.0) Calculated Property
Tfus	277.24	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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	[230.14; 549.26]	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			-7.77500e+00
Coefficient B			1.02044e+00
Coefficient C			-5.76500e-04
Coefficient D			1.13100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	230.14	J/mol×K	273.00	Calculated Property
Cp,gas	286.09	J/mol×K	353.78	Calculated Property
Cp,gas	336.08	J/mol×K	434.56	Calculated Property
Cp,gas	380.47	J/mol×K	515.33	Calculated Property
Cp,gas	419.62	J/mol×K	596.11	Calculated Property
Cp,gas	453.89	J/mol×K	676.89	Calculated Property
Cp,gas	483.63	J/mol×K	757.67	Calculated Property
Cp,gas	509.20	J/mol×K	838.44	Calculated Property
Cp,gas	530.96	J/mol×K	919.22	Calculated Property
Cp,gas	549.27	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0026106; 0.0005209]	Pa×s	[285.06; 487.90]	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			-9.82490e+00
Coefficient B			1.10510e+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.			285.06
Temperature range, max.			487.90
η	0.0026106	Pa×s	285.06	Calculated Property
η	0.0019651	Pa×s	307.60	Calculated Property
η	0.0015377	Pa×s	330.14	Calculated Property
η	0.0012415	Pa×s	352.67	Calculated Property
η	0.0010285	Pa×s	375.21	Calculated Property
η	0.0008704	Pa×s	397.75	Calculated Property
η	0.0007499	Pa×s	420.29	Calculated Property
η	0.0006560	Pa×s	442.82	Calculated Property
η	0.0005813	Pa×s	465.36	Calculated Property
η	0.0005209	Pa×s	487.90	Calculated Property

Similar Compounds

Find more compounds similar to 3-Hexyl-oxirane-2-carboxylic acid methyl ester.

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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