Chemical Properties of Butyric acid, 2-phenyl-, hept-2-yl ester

InChI

InChI=1S/C17H26O2/c1-4-6-8-11-14(3)19-17(18)16(5-2)15-12-9-7-10-13-15/h7,9-10,12-14,16H,4-6,8,11H2,1-3H3

InChI Key

HXWXGZBJIIXDSZ-UHFFFAOYSA-N

Formula

C17H26O2

SMILES

CCCCCC(C)OC(=O)C(CC)c1ccccc1

Molecular Weight¹

262.39

• 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).
• 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°	31.15	kJ/mol	Joback Calculated Property
ΔvapH°	79.02	kJ/mol	Relay (1.0) Calculated Property
IE	8.65	eV	Relay (1.0) Calculated Property
logPoct/wat	4.692		Crippen Calculated Property
McVol	234.070	ml/mol	McGowan Calculated Property
Pc	1602.56	kPa	Joback Calculated Property
Inp	[1716.00; 1716.00]
Inp	1716.00		NIST
Inp	1716.00		NIST
Tboil	562.88	K	Relay (1.0) Calculated Property
Tfus	266.93	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l 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	[324.57; 787.04]	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			-2.44250e+01
Coefficient B			1.49696e+00
Coefficient C			-8.44000e-04
Coefficient D			1.58500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	324.57	J/mol×K	273.00	Calculated Property
Cp,gas	406.55	J/mol×K	353.78	Calculated Property
Cp,gas	479.71	J/mol×K	434.56	Calculated Property
Cp,gas	544.56	J/mol×K	515.33	Calculated Property
Cp,gas	601.59	J/mol×K	596.11	Calculated Property
Cp,gas	651.30	J/mol×K	676.89	Calculated Property
Cp,gas	694.20	J/mol×K	757.67	Calculated Property
Cp,gas	730.79	J/mol×K	838.44	Calculated Property
Cp,gas	761.57	J/mol×K	919.22	Calculated Property
Cp,gas	787.04	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0043159; 0.0001212]	Pa×s	[320.10; 609.13]	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			-1.29742e+01
Coefficient B			2.40994e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			320.10
Temperature range, max.			609.13
η	0.0043159	Pa×s	320.10	Calculated Property
η	0.0021724	Pa×s	352.21	Calculated Property
η	0.0012264	Pa×s	384.33	Calculated Property
η	0.0007562	Pa×s	416.44	Calculated Property
η	0.0004997	Pa×s	448.56	Calculated Property
η	0.0003490	Pa×s	480.67	Calculated Property
η	0.0002549	Pa×s	512.79	Calculated Property
η	0.0001933	Pa×s	544.90	Calculated Property
η	0.0001511	Pa×s	577.02	Calculated Property
η	0.0001212	Pa×s	609.13	Calculated Property

Similar Compounds

Find more compounds similar to Butyric acid, 2-phenyl-, hept-2-yl ester.

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.
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