Chemical Properties of 1,2-Cyclohexanedicarboxylic acid, 4-bromophenyl heptyl ester

InChI

InChI=1S/C21H29BrO4/c1-2-3-4-5-8-15-25-20(23)18-9-6-7-10-19(18)21(24)26-17-13-11-16(22)12-14-17/h11-14,18-19H,2-10,15H2,1H3

InChI Key

OMQLBDFPDGIKRT-UHFFFAOYSA-N

Formula

C21H29BrO4

SMILES

CCCCCCCOC(=O)C1CCCCC1C(=O)Oc1ccc(Br)cc1

Molecular Weight¹

425.36

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	50.73	kJ/mol	Joback Calculated Property
logPoct/wat	5.675		Crippen Calculated Property
McVol	304.510	ml/mol	McGowan Calculated Property
Inp	[2835.00; 2835.00]
Inp	2835.00		NIST
Inp	2835.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, 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	[407.07; 998.20]	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			-3.64640e+01
Coefficient B			1.88462e+00
Coefficient C			-9.90560e-04
Coefficient D			1.40600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	407.07	J/mol×K	273.00	Calculated Property
Cp,gas	512.52	J/mol×K	353.78	Calculated Property
Cp,gas	606.99	J/mol×K	434.56	Calculated Property
Cp,gas	690.92	J/mol×K	515.33	Calculated Property
Cp,gas	764.77	J/mol×K	596.11	Calculated Property
Cp,gas	828.97	J/mol×K	676.89	Calculated Property
Cp,gas	883.96	J/mol×K	757.67	Calculated Property
Cp,gas	930.20	J/mol×K	838.44	Calculated Property
Cp,gas	968.13	J/mol×K	919.22	Calculated Property
Cp,gas	998.20	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0005832; 0.0000639]	Pa×s	[512.97; 793.11]	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			-1.37061e+01
Coefficient B			3.21076e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			512.97
Temperature range, max.			793.11
η	0.0005832	Pa×s	512.97	Calculated Property
η	0.0004077	Pa×s	544.10	Calculated Property
η	0.0002963	Pa×s	575.22	Calculated Property
η	0.0002224	Pa×s	606.35	Calculated Property
η	0.0001718	Pa×s	637.48	Calculated Property
η	0.0001359	Pa×s	668.60	Calculated Property
η	0.0001097	Pa×s	699.73	Calculated Property
η	0.0000903	Pa×s	730.86	Calculated Property
η	0.0000754	Pa×s	761.98	Calculated Property
η	0.0000639	Pa×s	793.11	Calculated Property

Similar Compounds

Find more compounds similar to 1,2-Cyclohexanedicarboxylic acid, 4-bromophenyl heptyl ester.

Sources

• 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
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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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