Chemical Properties of 3-Heptanone, 2,4-dichloro-5-methyl (RR, SS)

InChI

InChI=1S/C8H14Cl2O/c1-4-5(2)7(10)8(11)6(3)9/h5-7H,4H2,1-3H3

InChI Key

KDLBNTUOPSRHRY-UHFFFAOYSA-N

Formula

C8H14Cl2O

SMILES

CCC(C)C(Cl)C(=O)C(C)Cl

Molecular Weight¹

197.10

• 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.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	15.90	kJ/mol	Joback Calculated Property
logPoct/wat	2.836		Crippen Calculated Property
McVol	149.630	ml/mol	McGowan Calculated Property
Inp	[1180.00; 1180.00]
Inp	1180.00		NIST
Inp	1180.00		NIST
Tboil	465.43	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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	[201.98; 439.23]	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			2.37110e+01
Coefficient B			7.67160e-01
Coefficient C			-4.43100e-04
Coefficient D			9.14600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	201.98	J/mol×K	273.00	Calculated Property
Cp,gas	243.71	J/mol×K	353.78	Calculated Property
Cp,gas	280.92	J/mol×K	434.56	Calculated Property
Cp,gas	313.90	J/mol×K	515.33	Calculated Property
Cp,gas	342.94	J/mol×K	596.11	Calculated Property
Cp,gas	368.34	J/mol×K	676.89	Calculated Property
Cp,gas	390.38	J/mol×K	757.67	Calculated Property
Cp,gas	409.35	J/mol×K	838.44	Calculated Property
Cp,gas	425.53	J/mol×K	919.22	Calculated Property
Cp,gas	439.23	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0114024; 0.0002928]	Pa×s	[244.69; 496.73]	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			-1.16913e+01
Coefficient B			1.76601e+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.			244.69
Temperature range, max.			496.73
η	0.0114024	Pa×s	244.69	Calculated Property
η	0.0054339	Pa×s	272.69	Calculated Property
η	0.0029729	Pa×s	300.70	Calculated Property
η	0.0018025	Pa×s	328.70	Calculated Property
η	0.0011822	Pa×s	356.71	Calculated Property
η	0.0008245	Pa×s	384.71	Calculated Property
η	0.0006038	Pa×s	412.71	Calculated Property
η	0.0004601	Pa×s	440.72	Calculated Property
η	0.0003621	Pa×s	468.72	Calculated Property
η	0.0002928	Pa×s	496.73	Calculated Property

Similar Compounds

Find more compounds similar to 3-Heptanone, 2,4-dichloro-5-methyl (RR, SS).

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

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