Chemical Properties of 3,5,5-Trimethylhexanoyl chloride

InChI

InChI=1S/C9H17ClO/c1-7(5-8(10)11)6-9(2,3)4/h7H,5-6H2,1-4H3

InChI Key

GEKPNPPFAYJZRD-UHFFFAOYSA-N

Formula

C9H17ClO

SMILES

CC(CC(=O)Cl)CC(C)(C)C

Molecular Weight¹

176.69

• 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).
• 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.4194		Relay (1.0) Calculated Property
ΔfG°	-115.55	kJ/mol	Joback Calculated Property
ΔfH°gas	-429.83	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	13.93	kJ/mol	Joback Calculated Property
ΔvapH°	48.57	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	3.214		Crippen Calculated Property
McVol	151.480	ml/mol	McGowan Calculated Property
Pc	2429.05	kPa	Joback Calculated Property
Inp	[1063.00; 1063.00]
Inp	1063.00		NIST
Inp	1063.00		NIST
Tboil	453.16	K	Relay (1.0) Calculated Property
Tc	637.61	K	Relay (1.0) Calculated Property
Tfus	231.54	K	Relay (1.0) Calculated Property
Vc	0.522	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Ionization energy, 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	[208.96; 482.94]	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			-1.11980e+01
Coefficient B			9.69380e-01
Coefficient C			-6.42500e-04
Coefficient D			1.67260e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	208.96	J/mol×K	273.00	Calculated Property
Cp,gas	258.74	J/mol×K	353.78	Calculated Property
Cp,gas	302.45	J/mol×K	434.56	Calculated Property
Cp,gas	340.62	J/mol×K	515.33	Calculated Property
Cp,gas	373.78	J/mol×K	596.11	Calculated Property
Cp,gas	402.46	J/mol×K	676.89	Calculated Property
Cp,gas	427.19	J/mol×K	757.67	Calculated Property
Cp,gas	448.49	J/mol×K	838.44	Calculated Property
Cp,gas	466.90	J/mol×K	919.22	Calculated Property
Cp,gas	482.94	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0082353; 0.0002963]	Pa×s	[258.46; 481.79]	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			-1.19716e+01
Coefficient B			1.85375e+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.			258.46
Temperature range, max.			481.79
η	0.0082353	Pa×s	258.46	Calculated Property
η	0.0043936	Pa×s	283.27	Calculated Property
η	0.0025937	Pa×s	308.09	Calculated Property
η	0.0016563	Pa×s	332.90	Calculated Property
η	0.0011256	Pa×s	357.72	Calculated Property
η	0.0008042	Pa×s	382.53	Calculated Property
η	0.0005987	Pa×s	407.35	Calculated Property
η	0.0004610	Pa×s	432.16	Calculated Property
η	0.0003652	Pa×s	456.97	Calculated Property
η	0.0002963	Pa×s	481.79	Calculated Property

Similar Compounds

Find more compounds similar to 3,5,5-Trimethylhexanoyl chloride.

Sources

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

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