Chemical Properties of pentyl-d3 acetate

InChI

InChI=1S/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3/i2D3

InChI Key

PGMYKACGEOXYJE-BMSJAHLVSA-N

Formula

C7H11D3O2

SMILES

CCCCCOC(C)=O

Molecular Weight¹

133.20

• 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 : 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	0.4837		Relay (1.0) Calculated Property
ΔfG°	-302.31	kJ/mol	Joback Calculated Property
ΔfH°gas	-516.82	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	18.25	kJ/mol	Joback Calculated Property
ΔvapH°	48.04	kJ/mol	Relay (1.0) Calculated Property
IE	9.83	eV	Relay (1.0) Calculated Property
log10WS	-1.82		Relay (1.0) Calculated Property
logPoct/wat	1.740		Crippen Calculated Property
McVol	116.930	ml/mol	McGowan Calculated Property
Pc	2814.34	kPa	Joback Calculated Property
I	[1173.00; 1173.00]
I	1173.00		NIST
I	1173.00		NIST
Tboil	420.57	K	Relay (1.0) Calculated Property
Tc	599.66	K	Relay (1.0) Calculated Property
Tfus	204.02	K	Relay (1.0) Calculated Property
Vc	0.453	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[170.32; 388.57]	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			2.19340e+01
Coefficient B			6.14040e-01
Coefficient C			-2.62400e-04
Coefficient D			1.50000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	170.32	J/mol×K	273.00	Calculated Property
Cp,gas	206.99	J/mol×K	353.78	Calculated Property
Cp,gas	240.45	J/mol×K	434.56	Calculated Property
Cp,gas	270.74	J/mol×K	515.33	Calculated Property
Cp,gas	297.90	J/mol×K	596.11	Calculated Property
Cp,gas	322.00	J/mol×K	676.89	Calculated Property
Cp,gas	343.06	J/mol×K	757.67	Calculated Property
Cp,gas	361.15	J/mol×K	838.44	Calculated Property
Cp,gas	376.30	J/mol×K	919.22	Calculated Property
Cp,gas	388.57	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0061560; 0.0002623]	Pa×s	[210.98; 413.54]	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			-1.15330e+01
Coefficient B			1.35928e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			210.98
Temperature range, max.			413.54
η	0.0061560	Pa×s	210.98	Calculated Property
η	0.0033081	Pa×s	233.49	Calculated Property
η	0.0019829	Pa×s	255.99	Calculated Property
η	0.0012910	Pa×s	278.50	Calculated Property
η	0.0008963	Pa×s	301.01	Calculated Property
η	0.0006546	Pa×s	323.52	Calculated Property
η	0.0004981	Pa×s	346.02	Calculated Property
η	0.0003918	Pa×s	368.53	Calculated Property
η	0.0003169	Pa×s	391.04	Calculated Property
η	0.0002623	Pa×s	413.54	Calculated Property

Similar Compounds

Find more compounds similar to pentyl-d3 acetate.

Sources

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

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