Chemical Properties of Valproic Acid (CAS 99-66-1)

InChI

InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)

InChI Key

NIJJYAXOARWZEE-UHFFFAOYSA-N

Formula

C8H16O2

SMILES

CCCC(CCC)C(=O)O

Molecular Weight¹

144.21

CAS

99-66-1

Other Names

• (n-C3H7)2CHCOOH
• 2,2-Di-n-propylacetic acid
• 2-Propylvaleric acid
• 2-n-Propyl-n-valeric acid
• 2-propylpentanoic acid
• 4-Heptanecarboxylic acid
• 44089
• Abbott 44090
• Acetic acid, dipropyl-
• DPA
• Depakene
• Depakine
• Di-n-propylacetic acid
• Di-n-propylessigsaure
• Divalproex
• Ergenyl
• Kyselina 2-propylvalerova
• Mylproin
• NSC 93819
• Propylvaleric acid
• dipropylacetic acid
• n-DPA
• n-Dipropylacetic acid
• pentanoic acid, 2-propyl-
• valeric acid, 2-propyl-

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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.
• 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
ΔfH°gas	-561.79	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	74.80	kJ/mol	Vaporization Enthalpy and Vapor Pressure of Valproic Acid by Correlation Gas Chromatography
ΔvapH°	69.97	kJ/mol	Relay (1.0) Calculated Property
IE	10.00	eV	Relay (1.0) Calculated Property
log10WS	-1.86		Aq. Solubility Prediction
logPoct/wat	2.287		Crippen Calculated Property
McVol	131.020	ml/mol	McGowan Calculated Property
Pc	2802.44	kPa	Joback Calculated Property
Inp	[1084.00; 1116.00]
Inp	1116.00		NIST
Inp	1084.00		NIST
Inp	1084.00		NIST
Tboil	493.20	K	NIST
Tc	674.81	K	Relay (1.0) Calculated Property
Tfus	244.96	K	Relay (1.0) Calculated Property
Vc	0.472	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation, Acentric Factor 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	[188.50; 443.37]	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			-1.46600e+00
Coefficient B			8.20540e-01
Coefficient C			-4.87200e-04
Coefficient D			1.11500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	188.50	J/mol×K	273.00	Calculated Property
Cp,gas	232.78	J/mol×K	353.78	Calculated Property
Cp,gas	272.25	J/mol×K	434.56	Calculated Property
Cp,gas	307.26	J/mol×K	515.33	Calculated Property
Cp,gas	338.16	J/mol×K	596.11	Calculated Property
Cp,gas	365.30	J/mol×K	676.89	Calculated Property
Cp,gas	389.04	J/mol×K	757.67	Calculated Property
Cp,gas	409.73	J/mol×K	838.44	Calculated Property
Cp,gas	427.73	J/mol×K	919.22	Calculated Property
Cp,gas	443.37	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0022215; 0.0002958]	Pa×s	[325.52; 501.49]	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			-1.18557e+01
Coefficient B			1.87048e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			325.52
Temperature range, max.			501.49
η	0.0022215	Pa×s	325.52	Calculated Property
η	0.0016042	Pa×s	345.07	Calculated Property
η	0.0011995	Pa×s	364.62	Calculated Property
η	0.0009239	Pa×s	384.18	Calculated Property
η	0.0007298	Pa×s	403.73	Calculated Property
η	0.0005892	Pa×s	423.28	Calculated Property
η	0.0004848	Pa×s	442.83	Calculated Property
η	0.0004055	Pa×s	462.38	Calculated Property
η	0.0003441	Pa×s	481.93	Calculated Property
η	0.0002958	Pa×s	501.49	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[405.00; 512.09]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			2.01765e+01
Coefficient B			-6.30193e+03
Coefficient C			-8.81420e+01
Temperature range, min.			405.00
Temperature range, max.			512.09
Pvap	1.33	kPa	405.00	Calculated Property
Pvap	2.74	kPa	416.90	Calculated Property
Pvap	5.35	kPa	428.80	Calculated Property
Pvap	9.99	kPa	440.70	Calculated Property
Pvap	17.90	kPa	452.60	Calculated Property
Pvap	30.93	kPa	464.49	Calculated Property
Pvap	51.67	kPa	476.39	Calculated Property
Pvap	83.73	kPa	488.29	Calculated Property
Pvap	131.94	kPa	500.19	Calculated Property
Pvap	202.67	kPa	512.09	Calculated Property

Similar Compounds

Find more compounds similar to Valproic Acid.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Vaporization Enthalpy and Vapor Pressure of Valproic Acid by Correlation Gas Chromatography
• Joback Method
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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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