Chemical Properties of Acetyl valeryl (CAS 96-04-8)

InChI

InChI=1S/C7H12O2/c1-3-4-5-7(9)6(2)8/h3-5H2,1-2H3

InChI Key

FJPGAMCQJNLTJC-UHFFFAOYSA-N

Formula

C7H12O2

SMILES

CCCCC(=O)C(C)=O

Molecular Weight¹

128.17

CAS

96-04-8

Other Names

• 2,3-Heptanedione
• Valerylacetyl
• heptane-2,3-dione

• 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).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• 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	0.4792		Relay (... Calculated Property
ΔfG°	-249.78	kJ/mol	Joback Calculated Property
ΔfH°gas	-394.58	kJ/mol	Relay (... Calculated Property
ΔfusH°	17.08	kJ/mol	Joback Calculated Property
ΔvapH°	49.83	kJ/mol	Relay (... Calculated Property
IE	9.40	eV	Relay (... Calculated Property
log10WS	-1.19		Relay (... Calculated Property
logPoct/wat	1.335		Crippen Calculated Property
McVol	112.630	ml/mol	McGowan Calculated Property
Pc	3213.68	kPa	Joback Calculated Property
Inp	[816.00; 816.00]
Inp	816.00		NIST
Inp	816.00		NIST
I	[1138.00; 1153.00]
I	1153.00		NIST
I	1138.00		NIST
I	1153.00		NIST
I	1138.00		NIST
Tboil	420.22	K	Relay (... Calculated Property
Tc	630.95	K	Relay (... Calculated Property
Tfus	269.63	K	Relay (... Calculated Property
Vc	0.432	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[233.34; 290.73]	J/mol×K	[467.30; 655.05]
Cp,gas	233.34	J/mol×K	467.30	Joback Calculated Property
Cp,gas	244.05	J/mol×K	498.59	Joback Calculated Property
Cp,gas	254.28	J/mol×K	529.88	Joback Calculated Property
Cp,gas	264.05	J/mol×K	561.18	Joback Calculated Property
Cp,gas	273.38	J/mol×K	592.47	Joback Calculated Property
Cp,gas	282.27	J/mol×K	623.76	Joback Calculated Property
Cp,gas	290.73	J/mol×K	655.05	Joback Calculated Property
η	[0.0003508; 0.0035564]	Pa×s	[268.51; 467.30]
η	0.0035564	Pa×s	268.51	Joback Calculated Property
η	0.0019557	Pa×s	301.64	Joback Calculated Property
η	0.0012106	Pa×s	334.77	Joback Calculated Property
η	0.0008169	Pa×s	367.90	Joback Calculated Property
η	0.0005883	Pa×s	401.04	Joback Calculated Property
η	0.0004455	Pa×s	434.17	Joback Calculated Property
η	0.0003508	Pa×s	467.30	Joback Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[310.72; 475.05]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.30645e+01
Coefficient B			-3.24025e+03
Coefficient C			-5.71180e+01
Temperature range, min.			310.72
Temperature range, max.			475.05
Pvap	1.33	kPa	310.72	Calculated Property
Pvap	3.14	kPa	328.98	Calculated Property
Pvap	6.66	kPa	347.24	Calculated Property
Pvap	12.90	kPa	365.50	Calculated Property
Pvap	23.21	kPa	383.76	Calculated Property
Pvap	39.24	kPa	402.01	Calculated Property
Pvap	62.93	kPa	420.27	Calculated Property
Pvap	96.46	kPa	438.53	Calculated Property
Pvap	142.20	kPa	456.79	Calculated Property
Pvap	202.64	kPa	475.05	Calculated Property

Similar Compounds

Find more compounds similar to Acetyl valeryl.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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