Chemical Properties of Butyric acid, 2-phenyl-, 8-chlorooctyl ester

InChI

InChI=1S/C18H27ClO2/c1-2-17(16-12-8-7-9-13-16)18(20)21-15-11-6-4-3-5-10-14-19/h7-9,12-13,17H,2-6,10-11,14-15H2,1H3

InChI Key

IJRVMEJOHOAYMY-UHFFFAOYSA-N

Formula

C18H27ClO2

SMILES

CCC(C(=O)OCCCCCCCCCl)c1ccccc1

Molecular Weight¹

310.86

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

Physical Properties

Property	Value	Unit	Source
ΔfusH°	41.46	kJ/mol	Joback Calculated Property
log10WS	-5.48		Relay (1.0) Calculated Property
logPoct/wat	5.303		Crippen Calculated Property
McVol	260.400	ml/mol	McGowan Calculated Property
Pc	1435.89	kPa	Joback Calculated Property
Inp	[2238.00; 2238.00]
Inp	2238.00		NIST
Inp	2238.00		NIST
Tboil	609.25	K	Relay (1.0) Calculated Property
Tfus	299.66	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, 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	[359.50; 846.36]	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			-1.07610e+01
Coefficient B			1.59282e+00
Coefficient C			-9.15600e-04
Coefficient D			1.79900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	359.50	J/mol×K	273.00	Calculated Property
Cp,gas	446.11	J/mol×K	353.78	Calculated Property
Cp,gas	523.27	J/mol×K	434.56	Calculated Property
Cp,gas	591.54	J/mol×K	515.33	Calculated Property
Cp,gas	651.49	J/mol×K	596.11	Calculated Property
Cp,gas	703.69	J/mol×K	676.89	Calculated Property
Cp,gas	748.70	J/mol×K	757.67	Calculated Property
Cp,gas	787.11	J/mol×K	838.44	Calculated Property
Cp,gas	819.47	J/mol×K	919.22	Calculated Property
Cp,gas	846.36	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0021246; 0.0001104]	Pa×s	[376.29; 650.95]	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			-1.31636e+01
Coefficient B			2.63760e+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.			376.29
Temperature range, max.			650.95
η	0.0021246	Pa×s	376.29	Calculated Property
η	0.0012558	Pa×s	406.81	Calculated Property
η	0.0007988	Pa×s	437.33	Calculated Property
η	0.0005390	Pa×s	467.84	Calculated Property
η	0.0003816	Pa×s	498.36	Calculated Property
η	0.0002812	Pa×s	528.88	Calculated Property
η	0.0002142	Pa×s	559.40	Calculated Property
η	0.0001678	Pa×s	589.92	Calculated Property
η	0.0001347	Pa×s	620.44	Calculated Property
η	0.0001104	Pa×s	650.95	Calculated Property

Similar Compounds

Find more compounds similar to Butyric acid, 2-phenyl-, 8-chlorooctyl ester.

Sources

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

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