Chemical Properties of Cyclohexanecarboxylic acid (CAS 98-89-5)

InChI

InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)

InChI Key

NZNMSOFKMUBTKW-UHFFFAOYSA-N

Formula

C7H12O2

SMILES

O=C(O)C1CCCCC1

Molecular Weight¹

128.17

CAS

98-89-5

Other Names

• Benzoic acid, hexahydro-
• Carboxycyclohexane
• Cyclohexylcarboxylic acid
• Cyclohexylmethanoic acid
• Hexahydrobenzoic acid

• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• 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_fusH : Enthalpy of fusion at a given temperature (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).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
PAff	823.80	kJ/mol	NIST
BasG	792.80	kJ/mol	NIST
ΔcH°solid	-3883.70 ± 0.30	kJ/mol	NIST
ΔfH°gas	-469.35	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	15.86	kJ/mol	Joback Calculated Property
ΔvapH°	74.04	kJ/mol	Relay (1.0) Calculated Property
IE	10.17	eV	Relay (1.0) Calculated Property
log10WS	-1.45		Aq. Solubility Prediction
logPoct/wat	1.651		Crippen Calculated Property
McVol	106.070	ml/mol	McGowan Calculated Property
Inp	[1127.00; 1157.00]
Inp	1127.00		NIST
Inp	1157.00		NIST
Inp	1127.00		NIST
Ip	[2050.00; 2117.00]
Ip	2117.00		NIST
Ip	2084.00		NIST
Ip	2050.00		NIST
Ip	2053.00		NIST
Ip	2084.00		NIST
Ip	2050.00		NIST
Ip	2117.00		NIST
Tboil	[505.70; 505.70]	K
Tboil	505.70	K	NIST
Tboil	505.70 ± 1.00	K	NIST
Tfus	[298.50; 304.40]	K
Tfus	304.40	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	304.00 ± 4.00	K	NIST
Tfus	298.50 ± 0.50	K	NIST
Tfus	302.00 ± 2.00	K	NIST

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
η	[0.0050700; 0.0132000]	Pa×s	[310.00; 340.00]
η	0.0132000	Pa×s	310.00	Temperature and composition dependence of the density and viscosity of binary mixtures of (1-decanol + fragrance material)
η	0.0092600	Pa×s	320.00	Temperature and composition dependence of the density and viscosity of binary mixtures of (1-decanol + fragrance material)
η	0.0067600	Pa×s	330.00	Temperature and composition dependence of the density and viscosity of binary mixtures of (1-decanol + fragrance material)
η	0.0050700	Pa×s	340.00	Temperature and composition dependence of the density and viscosity of binary mixtures of (1-decanol + fragrance material)
ΔfusH	9.20	kJ/mol	301.90	NIST

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[129.48; 376.32]	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			-6.44800e+01
Coefficient B			8.41700e-01
Coefficient C			-5.10600e-04
Coefficient D			1.09700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	129.48	J/mol×K	273.00	Calculated Property
Cp,gas	174.25	J/mol×K	353.78	Calculated Property
Cp,gas	213.87	J/mol×K	434.56	Calculated Property
Cp,gas	248.69	J/mol×K	515.33	Calculated Property
Cp,gas	279.06	J/mol×K	596.11	Calculated Property
Cp,gas	305.33	J/mol×K	676.89	Calculated Property
Cp,gas	327.85	J/mol×K	757.67	Calculated Property
Cp,gas	346.95	J/mol×K	838.44	Calculated Property
Cp,gas	362.99	J/mol×K	919.22	Calculated Property
Cp,gas	376.32	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Cyclohexanecarboxylic acid.

Mixtures

• Cyclohexanecarboxylic acid + Water
• Cyclohexanecarboxylic acid + 1-Decanol

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Solubility of fragrance raw materials in water: Experimental study, correlations, and Mod. UNIFAC (Do) predictions
• Temperature and composition dependence of the density and viscosity of binary mixtures of (1-decanol + fragrance material)
• Joback Method
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook

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